Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_n-hexane.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-56835.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= 56837. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 7-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=n-hexane) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=142,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=142,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73943035 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09937 -24.81729 -24.80099 -19.23193 -14.49093 Alpha occ. eigenvalues -- -14.43152 -14.42028 -14.40499 -14.38836 -10.33694 Alpha occ. eigenvalues -- -10.33208 -10.33117 -10.32816 -10.30253 -10.29820 Alpha occ. eigenvalues -- -10.29280 -10.29244 -10.28940 -10.28317 -10.28125 Alpha occ. eigenvalues -- -10.27725 -10.27531 -10.27351 -10.27179 -10.27048 Alpha occ. eigenvalues -- -10.26647 -10.26493 -10.26243 -10.26171 -10.25644 Alpha occ. eigenvalues -- -10.23851 -8.06805 -6.00501 -6.00138 -5.99871 Alpha occ. eigenvalues -- -1.27307 -1.26212 -1.11395 -1.07481 -1.02485 Alpha occ. eigenvalues -- -0.93951 -0.93425 -0.91269 -0.91111 -0.87255 Alpha occ. eigenvalues -- -0.85863 -0.85033 -0.83181 -0.80825 -0.79770 Alpha occ. eigenvalues -- -0.78631 -0.76829 -0.76272 -0.70153 -0.68939 Alpha occ. eigenvalues -- -0.67413 -0.65957 -0.65486 -0.64452 -0.63095 Alpha occ. eigenvalues -- -0.62050 -0.61399 -0.58781 -0.58513 -0.56872 Alpha occ. eigenvalues -- -0.55977 -0.55903 -0.54693 -0.53754 -0.52282 Alpha occ. eigenvalues -- -0.51285 -0.50417 -0.50111 -0.49302 -0.48573 Alpha occ. eigenvalues -- -0.48221 -0.48112 -0.46923 -0.46412 -0.46245 Alpha occ. eigenvalues -- -0.45720 -0.45515 -0.44977 -0.44597 -0.44381 Alpha occ. eigenvalues -- -0.43058 -0.42899 -0.42298 -0.41641 -0.40344 Alpha occ. eigenvalues -- -0.40227 -0.39901 -0.39613 -0.38814 -0.38338 Alpha occ. eigenvalues -- -0.37726 -0.37618 -0.36913 -0.36397 -0.35944 Alpha occ. eigenvalues -- -0.34784 -0.34180 -0.32375 -0.31795 -0.30576 Alpha occ. eigenvalues -- -0.30219 -0.29992 -0.28970 -0.28929 -0.28175 Alpha occ. eigenvalues -- -0.26970 -0.25884 -0.25059 Alpha virt. eigenvalues -- -0.06803 -0.03873 -0.02347 -0.01864 -0.00276 Alpha virt. eigenvalues -- 0.00515 0.01697 0.03228 0.03956 0.06487 Alpha virt. eigenvalues -- 0.07725 0.08572 0.09963 0.10398 0.10669 Alpha virt. eigenvalues -- 0.11690 0.12536 0.13266 0.13644 0.14132 Alpha virt. eigenvalues -- 0.15114 0.15132 0.15740 0.16067 0.16813 Alpha virt. eigenvalues -- 0.17110 0.17319 0.17840 0.18008 0.18282 Alpha virt. eigenvalues -- 0.18553 0.19433 0.19759 0.20578 0.21396 Alpha virt. eigenvalues -- 0.22339 0.22937 0.23283 0.23893 0.24806 Alpha virt. eigenvalues -- 0.25545 0.25981 0.26592 0.27082 0.28195 Alpha virt. eigenvalues -- 0.28791 0.29952 0.30389 0.31494 0.32376 Alpha virt. eigenvalues -- 0.32734 0.33554 0.34118 0.35001 0.36588 Alpha virt. eigenvalues -- 0.36931 0.38707 0.39100 0.40314 0.40916 Alpha virt. eigenvalues -- 0.43627 0.44177 0.44583 0.47558 0.48006 Alpha virt. eigenvalues -- 0.49032 0.49762 0.50459 0.50966 0.51730 Alpha virt. eigenvalues -- 0.52232 0.53164 0.53556 0.53920 0.54249 Alpha virt. eigenvalues -- 0.54372 0.55258 0.55518 0.56132 0.56665 Alpha virt. eigenvalues -- 0.57052 0.57674 0.58154 0.58434 0.58841 Alpha virt. eigenvalues -- 0.58944 0.59501 0.59658 0.60243 0.60475 Alpha virt. eigenvalues -- 0.60795 0.61469 0.61550 0.62433 0.62996 Alpha virt. eigenvalues -- 0.64232 0.64284 0.65764 0.65911 0.66333 Alpha virt. eigenvalues -- 0.66808 0.67356 0.67623 0.68810 0.69192 Alpha virt. eigenvalues -- 0.70440 0.71213 0.71500 0.72430 0.73355 Alpha virt. eigenvalues -- 0.73580 0.74248 0.74879 0.75505 0.77104 Alpha virt. eigenvalues -- 0.77238 0.77992 0.78763 0.78963 0.79352 Alpha virt. eigenvalues -- 0.79894 0.80188 0.80728 0.81375 0.82273 Alpha virt. eigenvalues -- 0.82382 0.82646 0.83076 0.83794 0.84246 Alpha virt. eigenvalues -- 0.84600 0.85424 0.85489 0.85806 0.86584 Alpha virt. eigenvalues -- 0.87401 0.87941 0.88487 0.88803 0.89013 Alpha virt. eigenvalues -- 0.89554 0.89828 0.90511 0.91395 0.92273 Alpha virt. eigenvalues -- 0.92955 0.92995 0.94210 0.94655 0.94988 Alpha virt. eigenvalues -- 0.95954 0.96694 0.96924 0.98272 0.98977 Alpha virt. eigenvalues -- 1.00441 1.01022 1.02129 1.02415 1.02570 Alpha virt. eigenvalues -- 1.03986 1.05493 1.07552 1.08999 1.10324 Alpha virt. eigenvalues -- 1.11102 1.11489 1.12026 1.12601 1.13606 Alpha virt. eigenvalues -- 1.14261 1.15496 1.16998 1.17882 1.18329 Alpha virt. eigenvalues -- 1.19164 1.20393 1.20946 1.21357 1.22472 Alpha virt. eigenvalues -- 1.23339 1.24089 1.25256 1.27156 1.27620 Alpha virt. eigenvalues -- 1.28612 1.29521 1.30091 1.31283 1.31448 Alpha virt. eigenvalues -- 1.33348 1.34048 1.35113 1.35808 1.36351 Alpha virt. eigenvalues -- 1.36889 1.37167 1.37814 1.38011 1.38091 Alpha virt. eigenvalues -- 1.38793 1.39846 1.40714 1.41460 1.43093 Alpha virt. eigenvalues -- 1.43835 1.43894 1.44660 1.46186 1.47484 Alpha virt. eigenvalues -- 1.47721 1.49058 1.49877 1.50859 1.51128 Alpha virt. eigenvalues -- 1.51732 1.52862 1.53003 1.54538 1.55104 Alpha virt. eigenvalues -- 1.56082 1.57334 1.60111 1.60926 1.63157 Alpha virt. eigenvalues -- 1.63871 1.66448 1.67649 1.68701 1.69800 Alpha virt. eigenvalues -- 1.70723 1.74256 1.75541 1.75761 1.76421 Alpha virt. eigenvalues -- 1.77482 1.77805 1.78523 1.79602 1.80404 Alpha virt. eigenvalues -- 1.80581 1.80995 1.82325 1.82611 1.83547 Alpha virt. eigenvalues -- 1.83711 1.84799 1.85809 1.86635 1.87294 Alpha virt. eigenvalues -- 1.87689 1.89092 1.89402 1.90290 1.91249 Alpha virt. eigenvalues -- 1.92153 1.92603 1.93473 1.94103 1.94126 Alpha virt. eigenvalues -- 1.94745 1.94904 1.95845 1.96185 1.96859 Alpha virt. eigenvalues -- 1.97116 1.97644 1.98132 1.98683 1.99397 Alpha virt. eigenvalues -- 2.01055 2.01785 2.02982 2.03948 2.05380 Alpha virt. eigenvalues -- 2.05679 2.06895 2.07193 2.07872 2.08654 Alpha virt. eigenvalues -- 2.09990 2.10649 2.10977 2.11764 2.12050 Alpha virt. eigenvalues -- 2.12602 2.14059 2.15242 2.15985 2.16901 Alpha virt. eigenvalues -- 2.17438 2.18977 2.21239 2.22981 2.23333 Alpha virt. eigenvalues -- 2.23739 2.24623 2.25886 2.27017 2.27481 Alpha virt. eigenvalues -- 2.28084 2.29050 2.29378 2.30073 2.31080 Alpha virt. eigenvalues -- 2.31415 2.32715 2.32897 2.33439 2.34095 Alpha virt. eigenvalues -- 2.35680 2.35807 2.36834 2.37100 2.37797 Alpha virt. eigenvalues -- 2.39745 2.40169 2.40780 2.41194 2.41823 Alpha virt. eigenvalues -- 2.42187 2.43828 2.44955 2.45252 2.46278 Alpha virt. eigenvalues -- 2.48176 2.49155 2.49717 2.50441 2.50722 Alpha virt. eigenvalues -- 2.51511 2.52459 2.52951 2.53950 2.54648 Alpha virt. eigenvalues -- 2.56571 2.57221 2.58129 2.58573 2.59178 Alpha virt. eigenvalues -- 2.59859 2.60608 2.62765 2.63528 2.64140 Alpha virt. eigenvalues -- 2.64723 2.65165 2.66051 2.66302 2.66450 Alpha virt. eigenvalues -- 2.67303 2.69676 2.69779 2.70780 2.71245 Alpha virt. eigenvalues -- 2.72702 2.73962 2.75462 2.76547 2.76651 Alpha virt. eigenvalues -- 2.78505 2.78925 2.80960 2.82499 2.83617 Alpha virt. eigenvalues -- 2.84427 2.84666 2.85726 2.87423 2.88953 Alpha virt. eigenvalues -- 2.90464 2.92067 2.92423 2.94064 2.95762 Alpha virt. eigenvalues -- 2.97455 2.98119 3.03236 3.04829 3.06150 Alpha virt. eigenvalues -- 3.07100 3.08068 3.09655 3.10209 3.14102 Alpha virt. eigenvalues -- 3.15439 3.18572 3.19472 3.20389 3.22659 Alpha virt. eigenvalues -- 3.24250 3.26245 3.28103 3.30475 3.34542 Alpha virt. eigenvalues -- 3.37180 3.37820 3.39595 3.40790 3.46744 Alpha virt. eigenvalues -- 3.48237 3.49446 3.50355 3.51095 3.52669 Alpha virt. eigenvalues -- 3.53671 3.58885 3.60282 3.79656 3.80658 Alpha virt. eigenvalues -- 3.85109 3.97064 4.05946 4.07852 4.08160 Alpha virt. eigenvalues -- 4.11324 4.12856 4.14698 4.16698 4.16983 Alpha virt. eigenvalues -- 4.20505 4.24462 4.26661 4.28973 4.32740 Alpha virt. eigenvalues -- 4.35875 4.39845 4.42114 4.44107 4.45722 Alpha virt. eigenvalues -- 4.47357 4.49476 4.54803 4.65488 4.66263 Alpha virt. eigenvalues -- 4.70067 4.77455 4.88593 4.92768 5.34072 Alpha virt. eigenvalues -- 5.78048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.294583 -0.000069 0.000000 -0.000424 -0.000012 -0.000004 2 F -0.000069 9.102576 0.000000 0.000018 -0.000023 -0.000001 3 F 0.000000 0.000000 9.082653 0.000000 -0.000000 -0.000000 4 O -0.000424 0.000018 0.000000 8.222231 -0.002842 0.002818 5 N -0.000012 -0.000023 -0.000000 -0.002842 6.751990 0.285980 6 N -0.000004 -0.000001 -0.000000 0.002818 0.285980 6.787892 7 N -0.000000 -0.000000 0.000000 -0.000064 -0.077017 -0.066627 8 N -0.081882 -0.000000 0.000000 -0.015248 -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 0.000342 -0.118288 0.468752 11 C 0.000000 0.000009 -0.000001 0.000845 0.368579 -0.107975 12 C 0.001403 -0.006840 0.000000 -0.060388 0.244881 -0.056080 13 C 0.001401 0.001884 -0.000033 0.235659 -0.054586 -0.002510 14 C -0.059412 -0.007590 0.000000 -0.048608 0.004129 -0.000016 15 C 0.000615 -0.000105 -0.000000 -0.006125 -0.000096 0.000000 16 C 0.309563 0.000273 -0.000000 -0.010713 0.000053 -0.000054 17 C 0.314621 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.086408 0.000000 0.000000 0.000508 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003127 0.000000 0.000000 0.000085 0.000000 -0.000005 21 C 0.000247 -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 -0.000225 -0.061360 0.003646 -0.052004 -0.003699 0.000054 27 C 0.000003 0.002905 -0.038370 -0.008858 0.000902 0.000019 28 C 0.000000 -0.000060 0.289261 0.000747 -0.000012 0.000001 29 C 0.000000 0.002964 -0.043562 -0.000009 0.000012 0.000000 30 C -0.000001 -0.042780 0.003383 -0.000060 -0.000005 0.000000 31 C -0.000025 0.279174 0.000114 0.003017 -0.000987 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005556 -0.049692 33 H -0.000000 -0.000095 -0.000000 0.000029 -0.045199 0.003015 34 H 0.000967 0.000002 0.000000 0.286717 -0.000762 0.003184 35 H -0.001741 0.016232 -0.000000 0.003519 -0.000001 -0.000002 36 H -0.029020 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 0.000129 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000787 0.015183 -0.000040 0.000007 42 H -0.000000 -0.000019 -0.000898 0.000000 0.000000 -0.000000 43 H 0.000000 0.000089 -0.000018 0.000000 0.000000 0.000000 44 H 0.000135 0.014630 -0.000000 0.003363 -0.033253 0.002949 45 H -0.000918 0.000125 -0.000000 -0.002105 -0.033904 0.005914 46 H 0.000120 -0.000005 0.000000 0.012173 -0.000002 -0.000000 47 H 0.002734 -0.000002 0.000000 0.000167 0.000001 -0.000000 48 H -0.000250 0.000051 -0.000000 0.000049 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081882 -0.000000 -0.000000 0.000000 0.001403 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006840 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000064 -0.015248 0.000000 0.000342 0.000845 -0.060388 5 N -0.077017 -0.000027 -0.000000 -0.118288 0.368579 0.244881 6 N -0.066627 -0.000035 -0.000000 0.468752 -0.107975 -0.056080 7 N 6.740876 0.000000 0.000000 0.454073 0.512337 0.005956 8 N 0.000000 6.958109 -0.000000 0.000001 -0.000004 -0.005514 9 N 0.000000 -0.000000 6.710117 -0.000000 -0.000000 0.000000 10 C 0.454073 0.000001 -0.000000 4.713215 -0.127491 0.009270 11 C 0.512337 -0.000004 -0.000000 -0.127491 4.714966 -0.038115 12 C 0.005956 -0.005514 0.000000 0.009270 -0.038115 5.087172 13 C -0.000002 -0.002743 0.000000 0.000240 -0.003973 0.333972 14 C -0.000000 -0.061987 0.000000 0.000006 0.000120 -0.072342 15 C 0.000000 -0.004901 -0.000000 -0.000000 -0.000000 0.005251 16 C -0.000000 0.405654 0.000000 0.000001 -0.000011 -0.008175 17 C 0.000000 -0.104106 -0.000000 0.000000 0.000000 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-0.000042 -0.000031 35 H 0.000003 0.000788 0.000193 0.004817 -0.003199 -0.003392 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 -0.004972 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.521349 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.534054 -0.020704 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020704 0.517126 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000008 0.533154 -0.026415 -0.024513 47 H -0.000000 -0.000001 -0.000003 -0.026415 0.553610 -0.026217 48 H -0.000001 -0.000006 -0.000003 -0.024513 -0.026217 0.541302 Mulliken charges: 1 1 S 0.330809 2 F -0.301970 3 F -0.295388 4 O -0.579999 5 N -0.291326 6 N -0.277571 7 N -0.496994 8 N -0.522236 9 N -0.499642 10 C 0.188583 11 C 0.275565 12 C -0.114374 13 C 0.242788 14 C -0.174618 15 C -0.377145 16 C 0.055936 17 C -0.399743 18 C 0.272120 19 C 0.270467 20 C 0.057650 21 C -0.150911 22 C -0.113029 23 C 0.041355 24 C -0.108873 25 C -0.137810 26 C -0.053844 27 C -0.179493 28 C 0.361535 29 C -0.186025 30 C -0.181786 31 C 0.328499 32 H 0.155039 33 H 0.172125 34 H 0.352584 35 H 0.163206 36 H 0.195087 37 H 0.148921 38 H 0.168071 39 H 0.169746 40 H 0.165985 41 H 0.184838 42 H 0.165094 43 H 0.165665 44 H 0.171372 45 H 0.180656 46 H 0.160411 47 H 0.145625 48 H 0.153044 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.330809 2 F -0.301970 3 F -0.295388 4 O -0.227415 5 N -0.291326 6 N -0.277571 7 N -0.496994 8 N -0.522236 9 N -0.499642 10 C 0.343621 11 C 0.447690 12 C 0.237654 13 C 0.242788 14 C -0.011412 15 C 0.081936 16 C 0.055936 17 C -0.204656 18 C 0.272120 19 C 0.270467 20 C 0.057650 21 C -0.001991 22 C 0.055042 23 C 0.041355 24 C 0.060874 25 C 0.028174 26 C -0.053844 27 C 0.005345 28 C 0.361535 29 C -0.020931 30 C -0.016121 31 C 0.328499 Electronic spatial extent (au): = 99886.6675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.2492 Y= 0.5107 Z= -2.8751 Tot= 9.6992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.8212 YY= -193.9341 ZZ= -224.2745 XY= -76.0502 XZ= -71.4799 YZ= -8.2086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1887 YY= 11.0759 ZZ= -19.2646 XY= -76.0502 XZ= -71.4799 YZ= -8.2086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -272.0718 YYY= -5019.9603 ZZZ= -3754.9083 XYY= -809.1329 XXY= -1647.9069 XXZ= -1175.9609 XZZ= -823.7519 YZZ= -1545.2670 YYZ= -1205.5947 XYZ= -442.2991 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4018.7576 YYYY= -91785.6344 ZZZZ= -56676.0447 XXXY= -2016.3627 XXXZ= -2595.9529 YYYX= -9710.8196 YYYZ= -26911.3763 ZZZX= -10572.4493 ZZZY= -23547.1259 XXYY= -15832.9190 XXZZ= -10451.1352 YYZZ= -21611.0011 XXYZ= -8275.4095 YYXZ= -4036.6144 ZZXY= -4414.3102 N-N= 3.123340387785D+03 E-N=-1.044632758679D+04 KE= 1.781245513000D+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 0.000388133 -0.000241297 0.000234893 2 9 0.000525094 -0.000159765 -0.000236678 3 9 0.001221128 -0.000361752 -0.000658984 4 8 0.001397585 0.000136394 0.000360393 5 7 0.000508135 0.000884291 -0.000940189 6 7 0.000351972 0.000678597 -0.000589234 7 7 0.001146729 0.000029839 0.000572285 8 7 0.000865307 0.000091158 -0.000305548 9 7 0.000360408 -0.000188982 0.000307489 10 6 0.001333758 0.000038802 0.000900609 11 6 -0.002378741 -0.001205400 -0.000177257 12 6 -0.001250734 -0.000419170 -0.000101920 13 6 -0.000925629 0.000226656 -0.000407902 14 6 -0.000028569 0.000225446 0.000033660 15 6 0.000124211 0.000080744 -0.000060863 16 6 -0.000709856 0.000195645 0.000117818 17 6 -0.000063490 -0.000031319 0.000008056 18 6 -0.000241750 0.000151648 -0.000078214 19 6 -0.000582461 0.000331386 -0.000552330 20 6 -0.000104088 -0.000020668 -0.000089197 21 6 -0.000415048 0.000270902 0.000380898 22 6 -0.000026770 -0.000067536 0.000732722 23 6 -0.000201071 0.000113517 -0.000152753 24 6 0.000794538 -0.000300147 -0.000292909 25 6 0.000175069 -0.000011037 -0.000210507 26 6 -0.000082185 0.000117925 0.000209582 27 6 0.000264993 0.000067784 -0.000131751 28 6 -0.001480348 0.000403490 0.000888482 29 6 0.000242955 -0.000050542 -0.000197386 30 6 -0.000119811 0.000026462 0.000040274 31 6 -0.000360659 0.000117573 0.000161235 32 1 0.000162852 0.000006668 0.000104318 33 1 -0.000118374 -0.000046673 0.000179793 34 1 -0.000668659 -0.000743152 0.000277732 35 1 0.000163325 -0.000167162 0.000088615 36 1 -0.000179949 0.000078239 0.000047211 37 1 0.000098666 -0.000161031 0.000079320 38 1 -0.000242559 0.000104171 -0.000061270 39 1 -0.000067278 0.000024371 -0.000214041 40 1 0.000192051 -0.000137192 0.000032580 41 1 0.000002121 -0.000105081 -0.000218549 42 1 -0.000162534 0.000072909 -0.000034010 43 1 0.000095370 0.000004100 -0.000112505 44 1 0.000246226 -0.000094758 0.000228141 45 1 -0.000208055 0.000090022 -0.000169469 46 1 -0.000021534 -0.000185588 0.000019194 47 1 0.000081114 0.000153782 0.000014580 48 1 -0.000101587 -0.000024270 -0.000026417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378741 RMS 0.000469999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002066366 RMS 0.000306600 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=-1.52521861D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02553409 RMS(Int)= 0.00014657 Iteration 2 RMS(Cart)= 0.00025127 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00017 0.00000 -0.00058 -0.00057 3.28422 R2 3.24011 -0.00030 0.00000 -0.00094 -0.00094 3.23917 R3 2.56050 -0.00059 0.00000 -0.00110 -0.00110 2.55940 R4 2.52903 0.00143 0.00000 0.00248 0.00248 2.53151 R5 2.64236 0.00105 0.00000 0.00228 0.00228 2.64464 R6 1.83970 0.00063 0.00000 0.00119 0.00119 1.84089 R7 2.54718 0.00082 0.00000 0.00135 0.00135 2.54853 R8 2.54703 -0.00131 0.00000 -0.00247 -0.00247 2.54456 R9 2.72223 0.00107 0.00000 0.00269 0.00269 2.72492 R10 2.49499 0.00015 0.00000 0.00027 0.00028 2.49526 R11 2.56417 0.00012 0.00000 0.00038 0.00038 2.56455 R12 2.48921 0.00207 0.00000 0.00336 0.00336 2.49257 R13 2.46143 0.00029 0.00000 0.00045 0.00045 2.46188 R14 2.60218 0.00022 0.00000 0.00049 0.00049 2.60267 R15 2.19536 0.00051 0.00000 0.00040 0.00040 2.19576 R16 2.04345 0.00019 0.00000 0.00054 0.00054 2.04399 R17 2.04361 -0.00009 0.00000 -0.00024 -0.00024 2.04336 R18 2.93458 -0.00003 0.00000 -0.00010 -0.00010 2.93449 R19 2.06391 -0.00030 0.00000 -0.00088 -0.00088 2.06304 R20 2.06349 -0.00015 0.00000 -0.00045 -0.00045 2.06304 R21 2.95692 -0.00037 0.00000 -0.00139 -0.00139 2.95553 R22 2.87879 0.00033 0.00000 0.00108 0.00108 2.87988 R23 2.89643 0.00001 0.00000 0.00003 0.00003 2.89647 R24 2.83987 -0.00008 0.00000 -0.00024 -0.00024 2.83963 R25 2.06796 -0.00024 0.00000 -0.00071 -0.00071 2.06725 R26 2.06381 0.00009 0.00000 0.00025 0.00025 2.06406 R27 2.06605 -0.00015 0.00000 -0.00043 -0.00043 2.06562 R28 2.06512 0.00002 0.00000 0.00005 0.00005 2.06517 R29 2.59065 0.00010 0.00000 0.00020 0.00020 2.59085 R30 2.04152 0.00012 0.00000 0.00032 0.00032 2.04184 R31 2.77591 -0.00002 0.00000 -0.00005 -0.00005 2.77586 R32 2.70208 -0.00036 0.00000 -0.00087 -0.00087 2.70121 R33 2.64787 0.00050 0.00000 0.00110 0.00110 2.64896 R34 2.64667 0.00058 0.00000 0.00128 0.00128 2.64794 R35 2.61635 -0.00004 0.00000 -0.00008 -0.00008 2.61627 R36 2.05133 -0.00012 0.00000 -0.00033 -0.00033 2.05101 R37 2.64769 0.00045 0.00000 0.00100 0.00100 2.64869 R38 2.04998 -0.00002 0.00000 -0.00006 -0.00006 2.04991 R39 2.64581 0.00038 0.00000 0.00084 0.00084 2.64665 R40 2.61839 -0.00008 0.00000 -0.00018 -0.00018 2.61822 R41 2.05004 0.00001 0.00000 0.00003 0.00003 2.05008 R42 2.04900 -0.00000 0.00000 -0.00001 -0.00001 2.04899 R43 2.63552 0.00030 0.00000 0.00065 0.00065 2.63618 R44 2.63741 0.00006 0.00000 0.00014 0.00014 2.63755 R45 2.62010 -0.00004 0.00000 -0.00010 -0.00010 2.62000 R46 2.04634 -0.00003 0.00000 -0.00009 -0.00009 2.04626 R47 2.61967 -0.00004 0.00000 -0.00010 -0.00010 2.61957 R48 2.62786 -0.00004 0.00000 -0.00011 -0.00011 2.62775 R49 2.04871 0.00004 0.00000 0.00010 0.00010 2.04882 R50 2.61662 0.00013 0.00000 0.00027 0.00027 2.61689 R51 2.04945 -0.00002 0.00000 -0.00007 -0.00007 2.04938 A1 1.56306 0.00015 0.00000 0.00040 0.00040 1.56346 A2 1.86598 -0.00053 0.00000 -0.00328 -0.00328 1.86270 A3 1.91385 -0.00025 0.00000 -0.00138 -0.00138 1.91248 A4 2.10033 0.00080 0.00000 0.00340 0.00340 2.10373 A5 2.26789 -0.00055 0.00000 -0.00199 -0.00199 2.26591 A6 1.78418 0.00107 0.00000 0.00406 0.00406 1.78824 A7 1.78338 0.00047 0.00000 0.00269 0.00269 1.78607 A8 1.96180 -0.00040 0.00000 -0.00140 -0.00140 1.96040 A9 2.01442 -0.00113 0.00000 -0.00468 -0.00468 2.00974 A10 2.11997 0.00056 0.00000 0.00231 0.00231 2.12228 A11 2.14877 0.00057 0.00000 0.00237 0.00237 2.15114 A12 1.92892 -0.00016 0.00000 -0.00068 -0.00069 1.92823 A13 2.14588 -0.00009 0.00000 -0.00069 -0.00069 2.14519 A14 2.20838 0.00024 0.00000 0.00136 0.00136 2.20974 A15 1.96580 -0.00033 0.00000 -0.00132 -0.00133 1.96448 A16 1.90864 -0.00010 0.00000 -0.00198 -0.00198 1.90666 A17 1.85130 0.00031 0.00000 0.00311 0.00311 1.85442 A18 1.92474 0.00026 0.00000 0.00098 0.00097 1.92571 A19 1.91332 0.00001 0.00000 0.00062 0.00062 1.91394 A20 1.89768 -0.00015 0.00000 -0.00137 -0.00137 1.89631 A21 1.92254 0.00004 0.00000 -0.00113 -0.00113 1.92141 A22 1.92547 -0.00030 0.00000 -0.00325 -0.00326 1.92222 A23 1.86721 0.00022 0.00000 0.00333 0.00334 1.87055 A24 1.91168 -0.00010 0.00000 -0.00191 -0.00192 1.90976 A25 1.91134 -0.00013 0.00000 0.00027 0.00027 1.91161 A26 1.92521 0.00028 0.00000 0.00282 0.00282 1.92804 A27 1.94209 0.00021 0.00000 0.00048 0.00048 1.94257 A28 1.92901 -0.00059 0.00000 -0.00463 -0.00462 1.92439 A29 1.88492 0.00019 0.00000 0.00232 0.00232 1.88725 A30 1.91195 0.00025 0.00000 0.00044 0.00044 1.91239 A31 1.90544 -0.00018 0.00000 0.00029 0.00029 1.90572 A32 1.88936 0.00012 0.00000 0.00118 0.00119 1.89055 A33 1.91877 0.00021 0.00000 0.00166 0.00166 1.92043 A34 1.93068 -0.00020 0.00000 -0.00178 -0.00178 1.92890 A35 1.92973 0.00005 0.00000 0.00048 0.00048 1.93020 A36 1.89881 -0.00004 0.00000 -0.00057 -0.00057 1.89824 A37 1.89355 -0.00002 0.00000 0.00094 0.00094 1.89449 A38 1.89149 -0.00000 0.00000 -0.00073 -0.00073 1.89076 A39 1.98183 0.00013 0.00000 0.00058 0.00058 1.98241 A40 2.13496 0.00048 0.00000 0.00195 0.00194 2.13690 A41 2.16616 -0.00061 0.00000 -0.00242 -0.00243 2.16373 A42 1.92789 -0.00012 0.00000 -0.00058 -0.00058 1.92730 A43 2.11019 -0.00010 0.00000 -0.00069 -0.00069 2.10950 A44 2.24474 0.00022 0.00000 0.00133 0.00133 2.24606 A45 1.99012 0.00023 0.00000 0.00100 0.00100 1.99113 A46 2.08774 -0.00009 0.00000 -0.00039 -0.00039 2.08735 A47 2.20519 -0.00014 0.00000 -0.00060 -0.00060 2.20459 A48 2.11724 -0.00020 0.00000 -0.00084 -0.00084 2.11640 A49 2.09232 -0.00005 0.00000 -0.00022 -0.00022 2.09209 A50 2.07362 0.00025 0.00000 0.00107 0.00107 2.07469 A51 2.10929 -0.00015 0.00000 -0.00060 -0.00060 2.10869 A52 2.09591 0.00023 0.00000 0.00125 0.00125 2.09716 A53 2.07777 -0.00007 0.00000 -0.00062 -0.00062 2.07715 A54 2.09247 -0.00027 0.00000 -0.00114 -0.00114 2.09134 A55 2.10264 -0.00014 0.00000 -0.00115 -0.00115 2.10149 A56 2.08802 0.00041 0.00000 0.00229 0.00229 2.09031 A57 2.09510 -0.00023 0.00000 -0.00095 -0.00095 2.09416 A58 2.09872 -0.00035 0.00000 -0.00142 -0.00142 2.09730 A59 2.08936 0.00058 0.00000 0.00237 0.00237 2.09173 A60 2.09363 -0.00039 0.00000 -0.00171 -0.00171 2.09192 A61 2.08825 0.00042 0.00000 0.00228 0.00228 2.09053 A62 2.10131 -0.00003 0.00000 -0.00057 -0.00057 2.10073 A63 2.10793 -0.00001 0.00000 0.00001 0.00001 2.10794 A64 2.07903 0.00025 0.00000 0.00150 0.00150 2.08052 A65 2.09621 -0.00023 0.00000 -0.00151 -0.00151 2.09470 A66 2.09791 0.00037 0.00000 0.00146 0.00146 2.09936 A67 2.14081 -0.00011 0.00000 -0.00044 -0.00044 2.14037 A68 2.04427 -0.00026 0.00000 -0.00099 -0.00099 2.04328 A69 2.09514 -0.00000 0.00000 0.00003 0.00002 2.09517 A70 2.08364 0.00019 0.00000 0.00117 0.00117 2.08482 A71 2.10437 -0.00019 0.00000 -0.00118 -0.00118 2.10319 A72 2.07350 -0.00024 0.00000 -0.00097 -0.00097 2.07253 A73 2.07598 0.00002 0.00000 0.00009 0.00009 2.07608 A74 2.13371 0.00022 0.00000 0.00087 0.00087 2.13458 A75 2.06508 -0.00016 0.00000 -0.00075 -0.00075 2.06433 A76 2.09559 0.00026 0.00000 0.00151 0.00151 2.09710 A77 2.12251 -0.00010 0.00000 -0.00075 -0.00075 2.12176 A78 2.08186 0.00002 0.00000 0.00008 0.00008 2.08194 A79 2.12239 -0.00016 0.00000 -0.00096 -0.00096 2.12143 A80 2.07893 0.00014 0.00000 0.00088 0.00088 2.07982 A81 2.08466 -0.00018 0.00000 -0.00076 -0.00076 2.08391 A82 2.05221 0.00000 0.00000 -0.00001 -0.00001 2.05220 A83 2.14631 0.00018 0.00000 0.00076 0.00076 2.14707 A84 3.13966 0.00003 0.00000 0.00167 0.00167 3.14134 A85 3.14459 -0.00005 0.00000 -0.00286 -0.00286 3.14173 D1 -0.00070 -0.00001 0.00000 -0.00136 -0.00136 -0.00206 D2 3.11845 0.00004 0.00000 0.00359 0.00360 3.12205 D3 0.00740 0.00001 0.00000 0.00086 0.00086 0.00826 D4 -3.10735 -0.00003 0.00000 -0.00111 -0.00110 -3.10845 D5 1.18138 0.00036 0.00000 0.02406 0.02406 1.20544 D6 -0.93122 0.00065 0.00000 0.02930 0.02930 -0.90192 D7 -3.02568 0.00035 0.00000 0.02573 0.02573 -2.99995 D8 0.00521 -0.00000 0.00000 -0.00043 -0.00043 0.00477 D9 3.10102 -0.00001 0.00000 0.00024 0.00024 3.10126 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D47 -1.06393 0.00005 0.00000 -0.00622 -0.00622 -1.07016 D48 -0.02767 0.00001 0.00000 0.01317 0.01317 -0.01450 D49 3.13598 -0.00001 0.00000 0.01169 0.01169 -3.13551 D50 2.05570 0.00011 0.00000 0.01390 0.01390 2.06960 D51 -1.06384 0.00010 0.00000 0.01242 0.01242 -1.05142 D52 -2.12230 0.00009 0.00000 0.01348 0.01348 -2.10882 D53 1.04135 0.00007 0.00000 0.01201 0.01200 1.05335 D54 0.99845 -0.00015 0.00000 0.00117 0.00117 0.99962 D55 3.09590 -0.00020 0.00000 0.00040 0.00040 3.09629 D56 -1.09186 -0.00030 0.00000 -0.00136 -0.00136 -1.09323 D57 -1.13980 0.00028 0.00000 0.00639 0.00639 -1.13341 D58 0.95765 0.00024 0.00000 0.00562 0.00562 0.96327 D59 3.05308 0.00014 0.00000 0.00386 0.00386 3.05694 D60 3.07725 0.00009 0.00000 0.00452 0.00452 3.08177 D61 -1.10848 0.00005 0.00000 0.00375 0.00375 -1.10473 D62 0.98694 -0.00005 0.00000 0.00199 0.00199 0.98893 D63 2.35729 0.00004 0.00000 0.01191 0.01191 2.36921 D64 -0.80915 0.00011 0.00000 0.01745 0.01745 -0.79170 D65 -1.77988 0.00008 0.00000 0.00974 0.00974 -1.77014 D66 1.33686 0.00015 0.00000 0.01528 0.01528 1.35214 D67 0.29621 0.00008 0.00000 0.01104 0.01104 0.30726 D68 -2.87023 0.00015 0.00000 0.01658 0.01658 -2.85365 D69 -0.01258 -0.00001 0.00000 -0.00025 -0.00025 -0.01283 D70 -3.13605 -0.00003 0.00000 -0.00147 -0.00147 -3.13752 D71 3.09954 0.00003 0.00000 0.00186 0.00186 3.10141 D72 -0.02393 0.00002 0.00000 0.00064 0.00064 -0.02328 D73 2.86340 0.00001 0.00000 0.00094 0.00094 2.86435 D74 -0.28177 0.00002 0.00000 0.00171 0.00171 -0.28007 D75 -0.29723 0.00003 0.00000 0.00223 0.00223 -0.29499 D76 2.84078 0.00004 0.00000 0.00300 0.00300 2.84378 D77 3.12547 0.00002 0.00000 0.00102 0.00102 3.12649 D78 -0.03851 0.00005 0.00000 0.00270 0.00270 -0.03580 D79 -0.01258 0.00001 0.00000 0.00026 0.00026 -0.01231 D80 3.10664 0.00004 0.00000 0.00195 0.00195 3.10859 D81 -3.12851 -0.00002 0.00000 -0.00118 -0.00118 -3.12969 D82 0.00633 -0.00003 0.00000 -0.00164 -0.00164 0.00469 D83 0.00959 -0.00001 0.00000 -0.00044 -0.00044 0.00915 D84 -3.13876 -0.00002 0.00000 -0.00090 -0.00090 -3.13966 D85 0.00632 0.00000 0.00000 0.00021 0.00021 0.00653 D86 3.13751 0.00002 0.00000 0.00073 0.00073 3.13824 D87 -3.11312 -0.00003 0.00000 -0.00148 -0.00148 -3.11460 D88 0.01807 -0.00002 0.00000 -0.00097 -0.00096 0.01711 D89 3.14154 -0.00001 0.00000 -0.00041 -0.00041 3.14114 D90 0.00307 -0.00001 0.00000 -0.00052 -0.00052 0.00255 D91 0.01026 -0.00002 0.00000 -0.00090 -0.00090 0.00937 D92 -3.12821 -0.00002 0.00000 -0.00101 -0.00101 -3.12922 D93 3.13871 0.00000 0.00000 0.00023 0.00023 3.13894 D94 -0.00064 0.00002 0.00000 0.00096 0.00097 0.00033 D95 -0.00602 0.00001 0.00000 0.00035 0.00035 -0.00567 D96 3.13783 0.00002 0.00000 0.00108 0.00108 3.13891 D97 -0.00040 0.00000 0.00000 0.00014 0.00014 -0.00026 D98 -3.13516 0.00001 0.00000 0.00058 0.00058 -3.13458 D99 3.13893 -0.00001 0.00000 -0.00060 -0.00060 3.13833 D100 0.00416 -0.00000 0.00000 -0.00015 -0.00015 0.00401 D101 -3.12235 -0.00002 0.00000 -0.00131 -0.00132 -3.12367 D102 0.01142 0.00005 0.00000 0.00198 0.00198 0.01341 D103 -0.00162 -0.00000 0.00000 0.00009 0.00009 -0.00154 D104 3.13215 0.00007 0.00000 0.00338 0.00338 3.13553 D105 -0.01664 0.00004 0.00000 0.00209 0.00209 -0.01455 D106 3.12095 0.00003 0.00000 0.00127 0.00127 3.12222 D107 -3.13681 0.00002 0.00000 0.00063 0.00063 -3.13618 D108 0.00078 -0.00000 0.00000 -0.00019 -0.00019 0.00059 D109 -3.14034 -0.00001 0.00000 -0.00037 -0.00037 -3.14071 D110 0.00138 0.00000 0.00000 0.00004 0.00004 0.00142 D111 0.00917 -0.00008 0.00000 -0.00372 -0.00371 0.00545 D112 -3.13230 -0.00007 0.00000 -0.00331 -0.00330 -3.13560 D113 3.14153 0.00001 0.00000 0.00034 0.00034 -3.14131 D114 -0.00173 0.00002 0.00000 0.00071 0.00071 -0.00102 D115 -0.00019 -0.00000 0.00000 -0.00007 -0.00007 -0.00026 D116 3.13974 0.00001 0.00000 0.00030 0.00030 3.14004 D117 -0.00068 -0.00000 0.00000 -0.00003 -0.00003 -0.00071 D118 -3.14108 -0.00001 0.00000 -0.00027 -0.00027 -3.14135 D119 -3.14057 -0.00001 0.00000 -0.00041 -0.00041 -3.14098 D120 0.00221 -0.00001 0.00000 -0.00065 -0.00065 0.00156 D121 3.13804 -0.00001 0.00000 -0.00064 -0.00064 3.13740 D122 0.00038 0.00000 0.00000 0.00017 0.00017 0.00054 D123 -0.00471 -0.00001 0.00000 -0.00041 -0.00041 -0.00512 D124 3.14081 0.00001 0.00000 0.00040 0.00040 3.14121 Item Value Threshold Converged? Maximum Force 0.002066 0.000002 NO RMS Force 0.000307 0.000001 NO Maximum Displacement 0.100783 0.000006 NO RMS Displacement 0.025543 0.000004 NO Predicted change in Energy=-7.716900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971556 7.946253 6.673054 2 9 0 -2.009882 10.826265 2.812910 3 9 0 2.357522 9.398069 -0.058508 4 8 0 1.069907 8.414435 4.448325 5 7 0 1.112372 11.170071 5.106884 6 7 0 2.087647 10.894846 5.996757 7 7 0 2.743985 12.535134 4.587121 8 7 0 -0.486732 7.381619 6.482892 9 7 0 3.773616 4.259665 11.986582 10 6 0 3.040690 11.738295 5.644827 11 6 0 1.523437 12.145125 4.274164 12 6 0 -0.117621 10.417503 5.111880 13 6 0 -0.065172 9.184202 4.169753 14 6 0 -1.358384 8.326255 4.363703 15 6 0 -1.359677 7.104093 3.438705 16 6 0 -1.474762 7.876169 5.792651 17 6 0 -2.187580 7.262703 8.035501 18 6 0 -0.864027 7.033567 7.760931 19 6 0 2.988985 4.733736 11.272627 20 6 0 0.126799 6.453753 8.677342 21 6 0 -0.108486 6.390611 10.057783 22 6 0 0.824115 5.826055 10.911182 23 6 0 2.023450 5.316859 10.394592 24 6 0 2.273904 5.384390 9.018277 25 6 0 1.332216 5.948083 8.172648 26 6 0 0.052104 9.652110 2.724146 27 6 0 1.165844 9.303311 1.959973 28 6 0 1.277592 9.749439 0.652030 29 6 0 0.312071 10.545665 0.055889 30 6 0 -0.802953 10.902298 0.806325 31 6 0 -0.912286 10.454211 2.112056 32 1 0 3.981907 11.783575 6.175856 33 1 0 0.907136 12.534049 3.475337 34 1 0 0.927864 8.012272 5.324151 35 1 0 -2.222391 8.955142 4.129822 36 1 0 -2.736496 7.048162 8.941112 37 1 0 -1.021435 6.803679 10.474769 38 1 0 0.636505 5.783491 11.978755 39 1 0 3.203645 4.992190 8.619945 40 1 0 1.520616 5.995799 7.105932 41 1 0 1.940540 8.686829 2.398517 42 1 0 0.435636 10.876141 -0.969284 43 1 0 -1.590353 11.522918 0.392875 44 1 0 -0.942739 11.074792 4.830835 45 1 0 -0.269468 10.087161 6.141276 46 1 0 -0.469453 6.497456 3.619002 47 1 0 -2.245896 6.489575 3.617038 48 1 0 -1.362114 7.414987 2.391022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911212 0.000000 3 F 8.707512 5.418394 0.000000 4 O 4.637028 4.239883 4.789262 0.000000 5 N 5.433632 3.889600 5.601041 2.833554 0.000000 6 N 5.894668 5.189541 6.243349 3.096106 1.348623 7 N 7.620784 5.354186 5.618932 4.449939 2.189912 8 N 2.555254 5.258740 7.412540 2.762118 4.336231 9 N 9.344616 12.677750 13.171662 9.022055 10.107728 10 C 7.182196 5.861726 6.202532 4.045201 2.081027 11 C 6.602284 4.044626 5.197505 3.762189 1.346524 12 C 4.085252 3.005496 5.822241 2.421323 1.441966 13 C 4.030645 2.884318 4.877845 1.399481 2.491686 14 C 2.842503 3.013214 5.874750 2.431364 3.839823 15 C 3.710579 3.830007 5.595569 2.939252 5.042422 16 C 1.737933 4.227089 7.158117 2.927846 4.244211 17 C 1.714094 6.325031 9.525267 4.980516 5.893556 18 C 2.541290 6.338806 8.781393 4.076795 5.297243 19 C 8.185620 11.561764 12.269855 7.987584 9.108483 20 C 3.980519 7.620750 9.484734 4.755871 5.996931 21 C 4.698253 8.705086 10.838143 6.078692 6.988929 22 C 6.071580 9.930542 11.638072 6.966251 7.895029 23 C 6.761187 10.203099 11.226539 6.772172 7.940404 24 C 6.291110 9.299001 9.924950 5.613844 7.079707 25 C 4.976335 7.980794 8.983629 4.474627 6.059406 26 C 5.257978 2.374512 3.622520 2.353838 3.017584 27 C 6.416605 3.623828 2.345919 2.644088 3.659332 28 C 7.586796 4.078780 1.339617 4.029544 4.678805 29 C 7.831094 3.615435 2.348176 4.940643 5.151982 30 C 6.918060 2.342828 3.605446 4.791788 4.715399 31 C 5.597602 1.354377 4.064287 3.680750 3.685199 32 H 7.957568 6.937390 6.869975 4.776527 3.123030 33 H 6.805697 3.444464 4.942272 4.236085 2.136470 34 H 4.126666 4.780716 5.739108 0.974157 3.170638 35 H 2.836748 2.297938 6.222048 3.351571 4.120826 36 H 2.450695 7.235807 10.604916 6.044878 6.819474 37 H 4.422836 8.709898 11.362135 6.579230 7.241043 38 H 6.770975 10.790999 12.685534 7.988559 8.744387 39 H 7.116880 9.743662 9.769505 5.802328 7.408187 40 H 4.916428 7.363957 7.975277 3.621576 5.562009 41 H 6.553533 4.511623 2.591661 2.243638 3.766644 42 H 8.865581 4.504224 2.589952 5.984378 6.120799 43 H 7.358050 2.553017 4.506046 5.760757 5.445283 44 H 4.159042 2.296211 6.132601 3.357760 2.075755 45 H 3.488203 3.827968 6.768547 2.730937 2.037680 46 H 4.205563 4.664901 5.470779 2.594652 5.152601 47 H 3.462329 4.416923 6.569660 3.923095 5.950181 48 H 4.605252 3.497772 4.875295 3.338581 5.253537 6 7 8 9 10 6 N 0.000000 7 N 2.260177 0.000000 8 N 4.382524 6.371044 0.000000 9 N 9.096489 11.148791 7.628090 0.000000 10 C 1.320437 1.357103 5.667953 9.832850 0.000000 11 C 2.202012 1.319009 5.622299 11.257227 2.084774 12 C 2.423649 3.598406 3.351493 10.016097 3.464600 13 C 3.301345 4.392528 2.962707 10.004507 4.283178 14 C 4.597788 5.881667 2.478523 10.049022 5.712718 15 C 5.726908 6.903268 3.179013 10.368590 6.760624 16 C 4.673845 6.399772 1.302773 8.887595 5.943668 17 C 5.968794 8.000637 2.305996 7.756619 7.285675 18 C 5.170509 7.304661 1.377271 6.859911 6.469868 19 C 8.161279 10.277053 6.483321 1.161947 8.985469 20 C 5.545608 7.782209 2.460278 5.391137 6.753762 21 C 6.450044 8.707462 3.728943 4.830312 7.615066 22 C 7.172219 9.417611 4.873177 3.508506 8.222062 23 C 7.103451 9.292438 5.085828 2.591364 8.051702 24 C 6.287241 8.425513 4.247142 3.510694 7.234656 25 C 5.456706 7.631405 2.866858 4.832937 6.544871 26 C 4.049421 4.362193 4.424211 11.345520 4.670566 27 C 4.436027 4.453888 5.184661 11.522661 4.798161 28 C 5.525781 5.039379 6.535929 12.838996 5.656154 29 C 6.210356 5.514005 7.208027 13.922555 6.332768 30 C 5.941062 5.435194 6.687196 13.786504 6.235670 31 C 4.927947 4.881035 5.359676 12.563293 5.454847 32 H 2.100032 2.149738 6.280145 9.508792 1.081634 33 H 3.230813 2.147109 6.126646 12.211610 3.145149 34 H 3.179108 4.929279 1.934292 8.158943 4.295360 35 H 5.081764 6.139247 3.320456 10.942042 6.143387 36 H 6.836561 8.893806 3.348952 7.709226 8.138718 37 H 6.815910 9.038383 4.068784 5.634723 8.011220 38 H 8.001003 10.230465 5.832683 3.487632 9.019892 39 H 6.554991 8.565685 4.888276 3.492235 7.374810 40 H 5.054943 7.113645 2.517563 5.648974 6.117329 41 H 4.224253 4.499440 4.927204 10.718718 4.589150 42 H 7.159275 6.241343 8.282353 14.925626 7.160731 43 H 6.732433 6.115780 7.446921 14.694932 7.005422 44 H 3.251922 3.972899 4.071457 10.949642 4.119529 45 H 2.495843 4.181969 2.735666 9.190965 3.732272 46 H 5.615116 6.907749 2.997316 9.645088 6.625064 47 H 6.621863 7.898655 3.479011 10.547809 7.720686 48 H 6.083716 6.920897 4.184592 11.331662 6.975882 11 12 13 14 15 11 C 0.000000 12 C 2.525771 0.000000 13 C 3.361792 1.552863 0.000000 14 C 4.785047 2.544126 1.563997 0.000000 15 C 5.867055 3.914192 2.556761 1.532744 0.000000 16 C 5.433138 2.960348 2.516285 1.502669 2.480001 17 C 7.194258 4.773369 4.810486 3.911625 4.673447 18 C 6.632161 4.361836 4.261451 3.668323 4.351124 19 C 10.298300 8.939295 8.921061 8.918466 9.268213 20 C 7.330095 5.337000 5.273572 4.931482 5.484147 21 C 8.320328 6.377922 6.517279 6.142598 6.773974 22 C 9.190741 7.456552 7.583855 7.340558 7.889248 23 C 9.183402 7.649039 7.620191 7.540881 7.938773 24 C 8.293211 6.805259 6.589237 6.596450 6.876911 25 C 7.323802 5.607677 5.333698 5.234796 5.567123 26 C 3.283672 2.513147 1.523965 2.536831 2.999351 27 C 3.682291 3.580954 2.532335 3.619984 3.660801 28 C 4.349667 4.720508 3.807478 4.769732 4.660322 29 C 4.671138 5.075836 4.349687 5.125765 5.107114 30 C 4.356905 4.386629 3.848223 4.427126 4.654646 31 C 3.669693 3.103511 2.562155 3.130034 3.630901 32 H 3.129093 4.450205 5.211529 6.614806 7.610654 33 H 1.081301 2.864990 3.556553 4.860792 5.884233 34 H 4.305538 2.631204 1.921504 2.499595 3.100409 35 H 4.922200 2.744630 2.169713 1.093941 2.155991 36 H 8.118280 5.733584 5.870648 4.948271 5.672323 37 H 8.570585 6.529715 6.806949 6.306893 7.050592 38 H 10.030840 8.318458 8.546209 8.272499 8.869114 39 H 8.536591 7.264389 6.932701 7.074157 7.220061 40 H 6.770016 5.119719 4.615386 4.608632 4.793011 41 H 3.956240 3.820156 2.721679 3.856795 3.805059 42 H 5.503397 6.123479 5.433522 6.177473 6.073044 43 H 5.014702 5.065559 4.696868 5.102934 5.371806 44 H 2.745454 1.091712 2.186660 2.818764 4.228276 45 H 3.306936 1.091713 2.178066 2.728790 4.170268 46 H 6.024701 4.209423 2.772251 2.165476 1.092252 47 H 6.828245 4.710915 3.510280 2.172229 1.093078 48 H 5.852080 4.238742 2.824193 2.172993 1.092841 16 17 18 19 20 16 C 0.000000 17 C 2.432041 0.000000 18 C 2.226456 1.371016 0.000000 19 C 7.734989 6.608440 5.697975 0.000000 20 C 3.593008 2.534307 1.468921 4.229192 0.000000 21 C 4.718574 3.028663 2.501951 3.716908 1.401772 22 C 5.973874 4.404975 3.772531 2.451624 2.422870 23 C 6.321821 5.204267 4.268580 1.429417 2.799779 24 C 5.537701 4.939509 3.761291 2.452913 2.422774 25 C 4.154639 3.759787 2.484203 3.718788 1.401230 26 C 3.860182 6.239867 5.750240 10.290393 6.758373 27 C 4.868158 7.233365 6.551583 10.532349 7.370390 28 C 6.124588 8.526835 7.905629 11.869423 8.751657 29 C 6.574909 8.983335 8.549019 12.913543 9.545027 30 C 5.871306 8.211263 7.958478 12.726878 9.088834 31 C 4.528737 6.848306 6.604008 11.483022 7.757985 32 H 6.722344 7.871412 6.968365 8.755752 7.037492 33 H 5.721820 7.626234 7.194348 11.223934 8.039887 34 H 2.451659 4.197531 3.179094 7.097984 3.783461 35 H 2.118521 4.256747 4.326958 9.797875 5.696980 36 H 3.491472 1.080495 2.213410 6.601035 2.936215 37 H 4.824725 2.742376 2.728102 4.583089 2.161396 38 H 6.863282 5.070777 4.648045 2.671098 3.407107 39 H 6.180487 5.878955 4.631530 2.673873 3.406823 40 H 3.772637 4.027389 2.681885 4.594590 2.149832 41 H 4.882786 7.130574 6.273305 9.771182 6.906513 42 H 7.640236 10.051087 9.626586 13.932447 10.616510 43 H 6.516879 8.770167 8.658526 13.617353 9.862932 44 H 3.382208 5.133375 4.992311 9.857186 6.106843 45 H 2.542196 3.904460 3.507310 8.099842 4.448631 46 H 2.763376 4.800315 4.195078 8.581927 5.093548 47 H 2.692690 4.485971 4.401970 9.439014 5.589064 48 H 3.434598 5.706552 5.406432 10.247150 6.531360 21 22 23 24 25 21 C 0.000000 22 C 1.384471 0.000000 23 C 2.410713 1.401624 0.000000 24 C 2.787264 2.424881 1.400547 0.000000 25 C 2.413542 2.787943 2.411075 1.385502 0.000000 26 C 8.027789 9.069854 9.028640 7.922494 6.711533 27 C 8.699556 9.608967 9.368569 8.148951 7.062760 28 C 10.083210 10.993125 10.729473 9.488961 8.426921 29 C 10.838784 11.847967 11.711448 10.526726 9.384042 30 C 10.316350 11.424699 11.450788 10.361010 9.130494 31 C 8.960665 10.092549 10.178965 9.140612 7.878690 32 H 7.802867 8.239357 7.965658 7.207371 6.712750 33 H 9.061010 10.014782 10.060322 9.149309 8.100640 34 H 5.109900 6.000436 5.845933 4.729076 3.540948 35 H 6.796038 8.065931 8.397120 7.540818 6.166205 36 H 2.930148 4.248844 5.269450 5.279982 4.284289 37 H 1.085347 2.133603 3.389453 3.872339 3.401687 38 H 2.147962 1.084768 2.156603 3.406581 3.872667 39 H 3.872102 3.406943 2.155839 1.084853 2.148500 40 H 3.394596 3.872191 3.395451 2.144371 1.084277 41 H 8.254422 9.049635 8.677602 7.405299 6.419609 42 H 11.916889 12.915098 12.750076 11.545126 10.424228 43 H 11.042959 12.203225 12.312964 11.269941 10.007250 44 H 7.068134 8.224454 8.538587 7.762869 6.528881 45 H 5.387896 6.488834 6.789990 6.071403 4.880966 46 H 6.449776 7.436396 7.315531 6.157686 4.927831 47 H 6.786863 7.941648 8.095543 7.129054 5.818048 48 H 7.835826 8.938537 8.939873 7.827162 6.545107 26 27 28 29 30 26 C 0.000000 27 C 1.395005 0.000000 28 C 2.409349 1.386446 0.000000 29 C 2.825885 2.428561 1.386215 0.000000 30 C 2.443795 2.786364 2.383602 1.390547 0.000000 31 C 1.395732 2.380404 2.724692 2.394836 1.384800 32 H 5.648079 5.644076 6.477938 7.242522 7.245923 33 H 3.098538 3.577839 3.982757 4.000050 3.565199 34 H 3.196255 3.611248 4.996876 5.878084 5.635488 35 H 2.763153 4.038515 4.997582 5.054720 4.105101 36 H 7.294347 8.309649 9.597848 10.023647 9.206939 37 H 8.326956 9.139699 10.509483 11.150505 10.503582 38 H 10.047662 10.632278 12.018088 12.842831 12.373254 39 H 8.149080 8.191070 9.477804 10.608739 10.584652 40 H 5.892807 6.127511 7.470055 8.477321 8.316114 41 H 2.145691 1.082832 2.149153 3.405157 3.869126 42 H 3.909830 3.404048 2.146393 1.084186 2.165080 43 H 3.410632 3.870281 3.381937 2.165133 1.084486 44 H 2.729812 3.978206 4.914147 4.965344 4.030630 45 H 3.459689 4.489748 5.713079 6.130281 5.423168 46 H 3.320336 3.646834 4.736084 5.449272 5.236890 47 H 4.009948 4.722599 5.642071 5.973010 5.427183 48 H 2.667528 3.184673 3.929607 4.249340 3.871081 31 32 33 34 35 31 C 0.000000 32 H 6.498831 0.000000 33 H 3.081324 4.160556 0.000000 34 H 4.434723 4.926998 4.885182 0.000000 35 H 2.834600 7.118961 4.799048 3.498504 0.000000 36 H 7.846332 8.672238 8.558370 5.238269 5.200903 37 H 9.125418 8.265195 9.249247 5.638203 6.806574 38 H 11.025703 8.992572 10.860542 7.023967 8.935234 39 H 9.440719 7.259626 9.413850 5.016207 8.081340 40 H 7.122867 6.357778 7.503751 2.755406 5.623615 41 H 3.368132 5.293893 4.126568 3.168575 4.516569 42 H 3.389627 8.028231 4.767140 6.931908 6.062691 43 H 2.134829 8.034979 4.094070 6.556183 4.577959 44 H 2.788872 5.153987 2.718242 3.622368 2.573295 45 H 4.096651 4.577467 3.805113 2.531099 3.023462 46 H 4.257100 7.368525 6.193230 2.674826 3.061690 47 H 4.445427 8.565017 6.818897 3.912236 2.518436 48 H 3.084972 7.871982 5.703511 3.768819 2.477010 36 37 38 39 40 36 H 0.000000 37 H 2.313722 0.000000 38 H 4.712091 2.459984 0.000000 39 H 6.294081 4.957133 4.300927 0.000000 40 H 4.753774 4.296948 4.956928 2.476298 0.000000 41 H 8.207645 8.805986 10.095090 7.345199 5.438541 42 H 11.087461 12.234146 13.914997 11.586028 9.497580 43 H 9.716452 11.146276 13.119929 11.546320 9.235383 44 H 6.027080 7.078318 9.032421 8.279366 6.086079 45 H 4.812570 5.488704 7.308798 6.645678 4.568830 46 H 5.810991 6.884765 8.462763 6.384897 4.046074 47 H 5.375730 6.973266 8.872717 7.547764 5.157791 48 H 6.702774 8.113984 9.928791 8.094170 5.705665 41 42 43 44 45 41 H 0.000000 42 H 4.289511 0.000000 43 H 4.953101 2.525556 0.000000 44 H 4.464508 5.964961 4.507295 0.000000 45 H 4.566542 7.188860 6.070440 1.773686 0.000000 46 H 3.477212 6.406593 6.076148 4.758629 4.391793 47 H 4.882516 6.889624 6.013277 4.918917 4.818783 48 H 3.539091 5.148120 4.573814 4.418455 4.732737 46 47 48 46 H 0.000000 47 H 1.776462 0.000000 48 H 1.773878 1.772167 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2315570 0.0727049 0.0656623 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.9701920390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.016566 -0.007284 0.009789 Rot= 1.000000 0.000305 0.000196 -0.000298 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2374 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3131 1498. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73946938 A.U. after 10 cycles NFock= 10 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 0.000360980 -0.000185971 -0.000228359 2 9 -0.000070619 -0.000269196 -0.000055636 3 9 0.000341154 -0.000125068 -0.000186973 4 8 0.001076497 0.001020768 -0.001322599 5 7 0.001288094 0.000246953 0.000535744 6 7 -0.000222635 -0.000593947 0.000580739 7 7 0.000308934 0.000632846 -0.000343015 8 7 -0.000426590 -0.000466141 0.000469328 9 7 -0.000044062 -0.000069927 0.000046920 10 6 -0.001191071 -0.000073557 -0.000714817 11 6 0.000022420 -0.000143871 0.000239773 12 6 -0.000138641 -0.000078818 -0.000201714 13 6 -0.000085526 0.000116466 0.000125421 14 6 0.000256562 0.000014562 -0.000239628 15 6 -0.000124769 -0.000002082 -0.000031375 16 6 -0.001050778 0.000528536 0.000057578 17 6 0.000222922 0.000006112 -0.000067508 18 6 0.000069142 -0.000121560 0.000371081 19 6 0.000161903 0.000102249 -0.000042562 20 6 0.000120889 -0.000064772 0.000006813 21 6 -0.000062534 0.000044212 -0.000147332 22 6 0.000193402 -0.000107344 0.000053469 23 6 -0.000235602 0.000035896 -0.000033756 24 6 0.000158874 -0.000105176 0.000132843 25 6 -0.000239917 0.000138852 0.000030007 26 6 -0.000025834 -0.000203368 0.000121684 27 6 -0.000071066 -0.000110055 0.000052443 28 6 -0.000520780 0.000193833 0.000376715 29 6 0.000209213 -0.000070901 -0.000139222 30 6 -0.000057307 -0.000008876 0.000067076 31 6 -0.000131573 -0.000024407 0.000071354 32 1 -0.000109546 -0.000030603 -0.000044186 33 1 0.000135698 0.000106653 0.000021512 34 1 -0.000291742 -0.000522212 0.000676436 35 1 -0.000067711 0.000087415 -0.000092641 36 1 -0.000004408 0.000029295 -0.000053176 37 1 0.000012261 -0.000022446 -0.000006389 38 1 0.000003347 0.000002386 -0.000037740 39 1 -0.000045483 0.000020615 0.000015396 40 1 0.000055646 -0.000053170 0.000028213 41 1 0.000044202 -0.000006685 0.000022438 42 1 -0.000048962 0.000019164 0.000026666 43 1 0.000018413 0.000003566 -0.000024646 44 1 0.000187427 0.000138302 -0.000013128 45 1 0.000094917 0.000003463 -0.000114186 46 1 -0.000026343 -0.000000195 -0.000014513 47 1 -0.000043277 -0.000051391 -0.000007963 48 1 -0.000006120 0.000019595 0.000033416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322599 RMS 0.000314005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099931 RMS 0.000250809 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= -3.90D-05 DEPred=-7.72D-05 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.2988D-01 Trust test= 5.06D-01 RLast= 1.10D-01 DXMaxT set to 3.30D-01 ITU= 1 0 Eigenvalues --- 0.00222 0.00249 0.00333 0.00519 0.00748 Eigenvalues --- 0.01105 0.01176 0.01286 0.01359 0.01492 Eigenvalues --- 0.01694 0.01703 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 0.02231 0.02241 0.02242 Eigenvalues --- 0.02255 0.02265 0.02269 0.02280 0.02359 Eigenvalues --- 0.02471 0.02523 0.02557 0.04191 0.04368 Eigenvalues --- 0.04664 0.05153 0.05398 0.05585 0.05632 Eigenvalues --- 0.05832 0.06427 0.07245 0.09557 0.12748 Eigenvalues --- 0.15432 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 0.16412 Eigenvalues --- 0.17275 0.17609 0.18402 0.21986 0.22090 Eigenvalues --- 0.22374 0.22865 0.23426 0.23529 0.23672 Eigenvalues --- 0.23807 0.24523 0.24576 0.24726 0.24990 Eigenvalues --- 0.24995 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26128 0.27396 0.29150 0.29223 Eigenvalues --- 0.30670 0.31299 0.33188 0.33777 0.34396 Eigenvalues --- 0.34485 0.34510 0.34537 0.34571 0.34736 Eigenvalues --- 0.35332 0.35419 0.35425 0.35453 0.35482 Eigenvalues --- 0.35504 0.35654 0.35815 0.35852 0.35925 Eigenvalues --- 0.36040 0.38990 0.41027 0.41711 0.42442 Eigenvalues --- 0.42970 0.43173 0.45216 0.45503 0.45752 Eigenvalues --- 0.46741 0.46758 0.47007 0.47034 0.47619 Eigenvalues --- 0.47802 0.48132 0.48238 0.49048 0.52032 Eigenvalues --- 0.52508 0.53961 0.54463 0.56847 0.59240 Eigenvalues --- 0.62267 0.64084 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.01543348D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89985 0.10015 Iteration 1 RMS(Cart)= 0.02554329 RMS(Int)= 0.00013438 Iteration 2 RMS(Cart)= 0.00023313 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28422 -0.00041 0.00006 -0.00117 -0.00111 3.28311 R2 3.23917 0.00011 0.00009 -0.00040 -0.00031 3.23886 R3 2.55940 -0.00005 0.00011 -0.00071 -0.00060 2.55880 R4 2.53151 0.00041 -0.00025 0.00196 0.00171 2.53322 R5 2.64464 0.00023 -0.00023 0.00170 0.00148 2.64611 R6 1.84089 0.00087 -0.00012 0.00180 0.00168 1.84257 R7 2.54853 -0.00058 -0.00013 0.00010 -0.00003 2.54850 R8 2.54456 0.00014 0.00025 -0.00131 -0.00106 2.54350 R9 2.72492 0.00028 -0.00027 0.00208 0.00181 2.72673 R10 2.49526 -0.00002 -0.00003 0.00013 0.00010 2.49537 R11 2.56455 0.00003 -0.00004 0.00026 0.00023 2.56478 R12 2.49257 -0.00043 -0.00034 0.00157 0.00123 2.49380 R13 2.46188 0.00051 -0.00005 0.00081 0.00077 2.46265 R14 2.60267 0.00012 -0.00005 0.00046 0.00041 2.60308 R15 2.19576 0.00003 -0.00004 0.00026 0.00022 2.19598 R16 2.04399 -0.00012 -0.00005 0.00011 0.00005 2.04404 R17 2.04336 -0.00006 0.00002 -0.00025 -0.00022 2.04314 R18 2.93449 0.00011 0.00001 0.00021 0.00022 2.93471 R19 2.06304 -0.00006 0.00009 -0.00063 -0.00054 2.06249 R20 2.06304 -0.00012 0.00004 -0.00050 -0.00046 2.06258 R21 2.95553 0.00078 0.00014 0.00112 0.00126 2.95679 R22 2.87988 -0.00052 -0.00011 -0.00051 -0.00062 2.87926 R23 2.89647 0.00004 -0.00000 0.00010 0.00010 2.89657 R24 2.83963 0.00071 0.00002 0.00133 0.00136 2.84099 R25 2.06725 0.00012 0.00007 -0.00018 -0.00011 2.06713 R26 2.06406 -0.00002 -0.00002 0.00010 0.00008 2.06413 R27 2.06562 0.00006 0.00004 -0.00014 -0.00009 2.06552 R28 2.06517 -0.00003 -0.00001 -0.00002 -0.00003 2.06515 R29 2.59085 -0.00021 -0.00002 -0.00019 -0.00021 2.59063 R30 2.04184 -0.00005 -0.00003 0.00011 0.00007 2.04191 R31 2.77586 0.00011 0.00000 0.00018 0.00019 2.77604 R32 2.70121 0.00007 0.00009 -0.00041 -0.00032 2.70088 R33 2.64896 -0.00006 -0.00011 0.00056 0.00046 2.64942 R34 2.64794 -0.00010 -0.00013 0.00063 0.00050 2.64844 R35 2.61627 0.00012 0.00001 0.00012 0.00013 2.61640 R36 2.05101 -0.00002 0.00003 -0.00024 -0.00020 2.05081 R37 2.64869 -0.00016 -0.00010 0.00037 0.00027 2.64895 R38 2.04991 -0.00004 0.00001 -0.00011 -0.00010 2.04981 R39 2.64665 -0.00010 -0.00008 0.00035 0.00026 2.64691 R40 2.61822 0.00014 0.00002 0.00009 0.00011 2.61833 R41 2.05008 -0.00005 -0.00000 -0.00008 -0.00008 2.04999 R42 2.04899 -0.00002 0.00000 -0.00005 -0.00004 2.04894 R43 2.63618 -0.00020 -0.00007 0.00009 0.00003 2.63621 R44 2.63755 -0.00007 -0.00001 -0.00003 -0.00004 2.63751 R45 2.62000 -0.00012 0.00001 -0.00024 -0.00023 2.61978 R46 2.04626 0.00004 0.00001 0.00003 0.00004 2.04630 R47 2.61957 -0.00005 0.00001 -0.00012 -0.00011 2.61946 R48 2.62775 0.00010 0.00001 0.00010 0.00011 2.62786 R49 2.04882 -0.00003 -0.00001 0.00002 0.00000 2.04882 R50 2.61689 0.00001 -0.00003 0.00018 0.00016 2.61705 R51 2.04938 -0.00000 0.00001 -0.00005 -0.00004 2.04934 A1 1.56346 0.00027 -0.00004 0.00091 0.00087 1.56433 A2 1.86270 -0.00012 0.00033 -0.00248 -0.00215 1.86055 A3 1.91248 0.00049 0.00014 0.00045 0.00059 1.91307 A4 2.10373 -0.00018 -0.00034 0.00163 0.00129 2.10502 A5 2.26591 -0.00031 0.00020 -0.00196 -0.00177 2.26414 A6 1.78824 -0.00087 -0.00041 -0.00004 -0.00044 1.78779 A7 1.78607 -0.00074 -0.00027 -0.00045 -0.00072 1.78536 A8 1.96040 0.00044 0.00014 0.00047 0.00061 1.96102 A9 2.00974 0.00097 0.00047 0.00002 0.00049 2.01023 A10 2.12228 -0.00052 -0.00023 -0.00015 -0.00038 2.12190 A11 2.15114 -0.00046 -0.00024 0.00013 -0.00011 2.15103 A12 1.92823 0.00015 0.00007 0.00001 0.00008 1.92831 A13 2.14519 0.00009 0.00007 0.00006 0.00012 2.14531 A14 2.20974 -0.00024 -0.00014 -0.00009 -0.00022 2.20951 A15 1.96448 0.00048 0.00013 0.00064 0.00078 1.96525 A16 1.90666 -0.00026 0.00020 -0.00173 -0.00153 1.90512 A17 1.85442 -0.00020 -0.00031 0.00043 0.00012 1.85453 A18 1.92571 0.00006 -0.00010 0.00182 0.00173 1.92744 A19 1.91394 -0.00021 -0.00006 -0.00083 -0.00090 1.91304 A20 1.89631 0.00011 0.00014 -0.00044 -0.00030 1.89601 A21 1.92141 -0.00038 0.00011 -0.00095 -0.00084 1.92057 A22 1.92222 0.00091 0.00033 0.00349 0.00382 1.92603 A23 1.87055 -0.00033 -0.00033 -0.00063 -0.00097 1.86958 A24 1.90976 -0.00006 0.00019 -0.00053 -0.00034 1.90942 A25 1.91161 0.00062 -0.00003 0.00116 0.00113 1.91274 A26 1.92804 -0.00076 -0.00028 -0.00253 -0.00282 1.92522 A27 1.94257 -0.00020 -0.00005 0.00119 0.00114 1.94370 A28 1.92439 0.00110 0.00046 0.00392 0.00438 1.92877 A29 1.88725 -0.00038 -0.00023 -0.00194 -0.00217 1.88508 A30 1.91239 -0.00044 -0.00004 0.00054 0.00049 1.91288 A31 1.90572 0.00019 -0.00003 -0.00183 -0.00186 1.90387 A32 1.89055 -0.00028 -0.00012 -0.00207 -0.00219 1.88836 A33 1.92043 0.00003 -0.00017 0.00114 0.00098 1.92141 A34 1.92890 0.00004 0.00018 -0.00090 -0.00072 1.92818 A35 1.93020 -0.00005 -0.00005 0.00003 -0.00002 1.93019 A36 1.89824 -0.00002 0.00006 -0.00038 -0.00032 1.89792 A37 1.89449 0.00001 -0.00009 0.00058 0.00049 1.89498 A38 1.89076 0.00000 0.00007 -0.00048 -0.00041 1.89035 A39 1.98241 -0.00047 -0.00006 -0.00084 -0.00091 1.98150 A40 2.13690 -0.00020 -0.00019 0.00052 0.00032 2.13722 A41 2.16373 0.00067 0.00024 0.00021 0.00045 2.16418 A42 1.92730 0.00010 0.00006 -0.00020 -0.00015 1.92715 A43 2.10950 -0.00009 0.00007 -0.00066 -0.00059 2.10891 A44 2.24606 -0.00001 -0.00013 0.00085 0.00072 2.24678 A45 1.99113 -0.00034 -0.00010 -0.00033 -0.00044 1.99069 A46 2.08735 0.00024 0.00004 0.00043 0.00047 2.08782 A47 2.20459 0.00009 0.00006 -0.00009 -0.00003 2.20456 A48 2.11640 -0.00007 0.00008 -0.00069 -0.00061 2.11579 A49 2.09209 0.00015 0.00002 0.00025 0.00027 2.09237 A50 2.07469 -0.00007 -0.00011 0.00044 0.00034 2.07502 A51 2.10869 0.00004 0.00006 -0.00025 -0.00019 2.10851 A52 2.09716 -0.00002 -0.00012 0.00071 0.00058 2.09774 A53 2.07715 -0.00002 0.00006 -0.00045 -0.00038 2.07677 A54 2.09134 0.00001 0.00011 -0.00067 -0.00056 2.09078 A55 2.10149 -0.00001 0.00012 -0.00071 -0.00059 2.10090 A56 2.09031 -0.00000 -0.00023 0.00138 0.00115 2.09146 A57 2.09416 0.00003 0.00009 -0.00048 -0.00038 2.09377 A58 2.09730 -0.00003 0.00014 -0.00091 -0.00077 2.09652 A59 2.09173 -0.00001 -0.00024 0.00139 0.00115 2.09288 A60 2.09192 -0.00000 0.00017 -0.00104 -0.00087 2.09105 A61 2.09053 0.00001 -0.00023 0.00139 0.00116 2.09169 A62 2.10073 -0.00000 0.00006 -0.00036 -0.00030 2.10043 A63 2.10794 0.00004 -0.00000 0.00013 0.00012 2.10806 A64 2.08052 0.00006 -0.00015 0.00116 0.00101 2.08154 A65 2.09470 -0.00010 0.00015 -0.00129 -0.00114 2.09356 A66 2.09936 -0.00013 -0.00015 0.00058 0.00043 2.09980 A67 2.14037 -0.00003 0.00004 -0.00031 -0.00027 2.14010 A68 2.04328 0.00016 0.00010 -0.00018 -0.00008 2.04320 A69 2.09517 -0.00009 -0.00000 -0.00029 -0.00030 2.09487 A70 2.08482 0.00005 -0.00012 0.00087 0.00075 2.08557 A71 2.10319 0.00004 0.00012 -0.00057 -0.00045 2.10274 A72 2.07253 -0.00009 0.00010 -0.00083 -0.00073 2.07180 A73 2.07608 -0.00000 -0.00001 0.00005 0.00004 2.07612 A74 2.13458 0.00009 -0.00009 0.00077 0.00069 2.13526 A75 2.06433 -0.00005 0.00008 -0.00056 -0.00049 2.06384 A76 2.09710 0.00008 -0.00015 0.00119 0.00103 2.09813 A77 2.12176 -0.00003 0.00008 -0.00062 -0.00055 2.12121 A78 2.08194 -0.00003 -0.00001 0.00001 0.00001 2.08195 A79 2.12143 -0.00002 0.00010 -0.00069 -0.00059 2.12083 A80 2.07982 0.00005 -0.00009 0.00068 0.00059 2.08040 A81 2.08391 -0.00005 0.00008 -0.00057 -0.00050 2.08340 A82 2.05220 0.00013 0.00000 0.00034 0.00034 2.05254 A83 2.14707 -0.00008 -0.00008 0.00025 0.00017 2.14724 A84 3.14134 -0.00011 -0.00017 -0.00322 -0.00339 3.13795 A85 3.14173 0.00013 0.00029 0.00355 0.00384 3.14557 D1 -0.00206 0.00009 0.00014 0.00375 0.00389 0.00182 D2 3.12205 -0.00008 -0.00036 -0.00287 -0.00323 3.11882 D3 0.00826 -0.00006 -0.00009 -0.00259 -0.00267 0.00559 D4 -3.10845 -0.00003 0.00011 -0.00230 -0.00219 -3.11065 D5 1.20544 0.00012 -0.00241 0.02152 0.01911 1.22454 D6 -0.90192 -0.00014 -0.00293 0.02055 0.01761 -0.88430 D7 -2.99995 0.00045 -0.00258 0.02200 0.01942 -2.98053 D8 0.00477 -0.00002 0.00004 -0.00103 -0.00099 0.00379 D9 3.10126 0.00003 -0.00002 0.00147 0.00145 3.10271 D10 -0.00620 -0.00001 -0.00011 0.00070 0.00059 -0.00561 D11 -3.14056 0.00004 -0.00029 0.00324 0.00295 -3.13761 D12 -3.09720 -0.00007 -0.00002 -0.00223 -0.00225 -3.09945 D13 0.05163 -0.00001 -0.00020 0.00031 0.00011 0.05174 D14 -1.59460 0.00013 -0.00032 0.00513 0.00482 -1.58978 D15 2.54311 -0.00009 -0.00043 0.00360 0.00318 2.54629 D16 0.50043 0.00002 -0.00052 0.00476 0.00424 0.50467 D17 1.49165 0.00021 -0.00041 0.00830 0.00789 1.49954 D18 -0.65383 -0.00002 -0.00052 0.00677 0.00625 -0.64758 D19 -2.69651 0.00010 -0.00061 0.00792 0.00731 -2.68920 D20 -0.00199 0.00004 0.00003 0.00107 0.00111 -0.00088 D21 3.13237 0.00001 -0.00001 0.00033 0.00032 3.13269 D22 -0.00156 -0.00005 -0.00010 -0.00068 -0.00078 -0.00233 D23 -3.13578 -0.00001 -0.00005 0.00008 0.00003 -3.13575 D24 0.00457 0.00003 0.00012 -0.00004 0.00008 0.00466 D25 3.13860 -0.00003 0.00031 -0.00270 -0.00238 3.13622 D26 -0.00480 -0.00010 -0.00015 -0.00382 -0.00396 -0.00876 D27 -3.12860 0.00009 0.00037 0.00292 0.00328 -3.12532 D28 0.01152 0.00004 0.00008 0.00178 0.00186 0.01337 D29 3.13744 0.00004 -0.00003 0.00221 0.00217 3.13962 D30 0.90484 -0.00046 -0.00324 0.00120 -0.00204 0.90280 D31 3.01967 0.00038 -0.00264 0.00458 0.00194 3.02161 D32 -1.14767 -0.00020 -0.00288 0.00184 -0.00104 -1.14872 D33 3.03960 -0.00041 -0.00296 0.00074 -0.00222 3.03738 D34 -1.12876 0.00043 -0.00236 0.00412 0.00176 -1.12700 D35 0.98709 -0.00015 -0.00260 0.00138 -0.00122 0.98587 D36 -1.15544 -0.00038 -0.00289 0.00081 -0.00208 -1.15752 D37 0.95939 0.00047 -0.00229 0.00419 0.00190 0.96129 D38 3.07523 -0.00012 -0.00254 0.00146 -0.00108 3.07415 D39 -1.03999 0.00013 0.00079 0.01199 0.01279 -1.02721 D40 1.08607 0.00019 0.00103 0.01618 0.01721 1.10329 D41 -3.13313 0.00025 0.00101 0.01476 0.01577 -3.11736 D42 3.12886 0.00006 0.00032 0.01130 0.01162 3.14048 D43 -1.02826 0.00013 0.00055 0.01549 0.01605 -1.01221 D44 1.03572 0.00019 0.00053 0.01407 0.01461 1.05033 D45 1.02298 -0.00018 0.00041 0.01181 0.01222 1.03520 D46 -3.13414 -0.00012 0.00064 0.01600 0.01665 -3.11749 D47 -1.07016 -0.00006 0.00062 0.01458 0.01521 -1.05495 D48 -0.01450 0.00010 -0.00132 -0.01824 -0.01956 -0.03406 D49 -3.13551 -0.00001 -0.00117 -0.02417 -0.02534 3.12233 D50 2.06960 -0.00020 -0.00139 -0.01911 -0.02050 2.04909 D51 -1.05142 -0.00032 -0.00124 -0.02503 -0.02628 -1.07769 D52 -2.10882 -0.00036 -0.00135 -0.02063 -0.02198 -2.13081 D53 1.05335 -0.00047 -0.00120 -0.02656 -0.02776 1.02559 D54 0.99962 0.00047 -0.00012 0.00522 0.00510 1.00471 D55 3.09629 0.00048 -0.00004 0.00491 0.00487 3.10116 D56 -1.09323 0.00047 0.00014 0.00374 0.00387 -1.08935 D57 -1.13341 -0.00049 -0.00064 -0.00090 -0.00154 -1.13495 D58 0.96327 -0.00047 -0.00056 -0.00121 -0.00177 0.96149 D59 3.05694 -0.00048 -0.00039 -0.00238 -0.00277 3.05417 D60 3.08177 -0.00000 -0.00045 0.00237 0.00192 3.08370 D61 -1.10473 0.00001 -0.00038 0.00206 0.00169 -1.10304 D62 0.98893 0.00000 -0.00020 0.00090 0.00070 0.98963 D63 2.36921 -0.00002 -0.00119 0.00401 0.00282 2.37203 D64 -0.79170 -0.00023 -0.00175 -0.00332 -0.00507 -0.79677 D65 -1.77014 0.00016 -0.00098 0.00846 0.00749 -1.76265 D66 1.35214 -0.00005 -0.00153 0.00113 -0.00039 1.35174 D67 0.30726 -0.00003 -0.00111 0.00535 0.00424 0.31150 D68 -2.85365 -0.00023 -0.00166 -0.00198 -0.00364 -2.85730 D69 -0.01283 0.00003 0.00003 0.00107 0.00110 -0.01173 D70 -3.13752 0.00003 0.00015 0.00061 0.00075 -3.13676 D71 3.10141 -0.00001 -0.00019 0.00073 0.00055 3.10195 D72 -0.02328 -0.00000 -0.00006 0.00027 0.00020 -0.02308 D73 2.86435 0.00001 -0.00009 0.00106 0.00097 2.86531 D74 -0.28007 0.00001 -0.00017 0.00148 0.00131 -0.27876 D75 -0.29499 0.00000 -0.00022 0.00154 0.00132 -0.29368 D76 2.84378 0.00000 -0.00030 0.00197 0.00167 2.84544 D77 3.12649 0.00001 -0.00010 0.00089 0.00078 3.12727 D78 -0.03580 0.00001 -0.00027 0.00187 0.00160 -0.03420 D79 -0.01231 0.00001 -0.00003 0.00047 0.00044 -0.01187 D80 3.10859 0.00001 -0.00020 0.00145 0.00126 3.10984 D81 -3.12969 -0.00001 0.00012 -0.00094 -0.00082 -3.13051 D82 0.00469 -0.00001 0.00016 -0.00135 -0.00119 0.00350 D83 0.00915 -0.00001 0.00004 -0.00053 -0.00049 0.00866 D84 -3.13966 -0.00001 0.00009 -0.00094 -0.00085 -3.14051 D85 0.00653 -0.00000 -0.00002 0.00006 0.00004 0.00658 D86 3.13824 -0.00001 -0.00007 0.00025 0.00017 3.13841 D87 -3.11460 -0.00000 0.00015 -0.00093 -0.00078 -3.11538 D88 0.01711 -0.00001 0.00010 -0.00074 -0.00065 0.01646 D89 3.14114 -0.00001 0.00004 -0.00063 -0.00059 3.14055 D90 0.00255 -0.00001 0.00005 -0.00054 -0.00049 0.00206 D91 0.00937 -0.00001 0.00009 -0.00079 -0.00070 0.00866 D92 -3.12922 -0.00000 0.00010 -0.00071 -0.00061 -3.12983 D93 3.13894 0.00001 -0.00002 0.00056 0.00054 3.13948 D94 0.00033 0.00001 -0.00010 0.00086 0.00076 0.00109 D95 -0.00567 0.00001 -0.00003 0.00048 0.00045 -0.00522 D96 3.13891 0.00000 -0.00011 0.00078 0.00067 3.13958 D97 -0.00026 -0.00000 -0.00001 0.00006 0.00004 -0.00022 D98 -3.13458 0.00000 -0.00006 0.00046 0.00040 -3.13418 D99 3.13833 0.00000 0.00006 -0.00024 -0.00018 3.13815 D100 0.00401 0.00001 0.00002 0.00017 0.00018 0.00419 D101 -3.12367 -0.00001 0.00013 -0.00201 -0.00188 -3.12555 D102 0.01341 -0.00006 -0.00020 -0.00167 -0.00187 0.01153 D103 -0.00154 0.00009 -0.00001 0.00359 0.00358 0.00204 D104 3.13553 0.00004 -0.00034 0.00393 0.00359 3.13912 D105 -0.01455 -0.00011 -0.00021 -0.00114 -0.00135 -0.01590 D106 3.12222 0.00004 -0.00013 0.00272 0.00259 3.12482 D107 -3.13618 -0.00022 -0.00006 -0.00689 -0.00696 3.14005 D108 0.00059 -0.00007 0.00002 -0.00303 -0.00301 -0.00242 D109 -3.14071 -0.00004 0.00004 -0.00153 -0.00150 3.14098 D110 0.00142 -0.00005 -0.00000 -0.00178 -0.00179 -0.00037 D111 0.00545 0.00001 0.00037 -0.00188 -0.00151 0.00394 D112 -3.13560 0.00000 0.00033 -0.00213 -0.00180 -3.13740 D113 -3.14131 -0.00003 -0.00003 -0.00106 -0.00109 3.14078 D114 -0.00102 0.00001 -0.00007 0.00061 0.00054 -0.00047 D115 -0.00026 -0.00002 0.00001 -0.00081 -0.00080 -0.00106 D116 3.14004 0.00002 -0.00003 0.00086 0.00083 3.14087 D117 -0.00071 0.00004 0.00000 0.00143 0.00143 0.00072 D118 -3.14135 0.00007 0.00003 0.00218 0.00221 -3.13914 D119 -3.14098 0.00000 0.00004 -0.00027 -0.00023 -3.14121 D120 0.00156 0.00003 0.00007 0.00048 0.00055 0.00211 D121 3.13740 0.00015 0.00006 0.00432 0.00438 -3.14141 D122 0.00054 0.00000 -0.00002 0.00052 0.00051 0.00105 D123 -0.00512 0.00012 0.00004 0.00358 0.00362 -0.00150 D124 3.14121 -0.00002 -0.00004 -0.00021 -0.00025 3.14095 Item Value Threshold Converged? Maximum Force 0.001100 0.000002 NO RMS Force 0.000251 0.000001 NO Maximum Displacement 0.126999 0.000006 NO RMS Displacement 0.025510 0.000004 NO Predicted change in Energy=-5.115255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965879 7.945747 6.663407 2 9 0 -2.039390 10.776313 2.818021 3 9 0 2.350418 9.465274 -0.075196 4 8 0 1.090671 8.410937 4.423019 5 7 0 1.136652 11.160942 5.104125 6 7 0 2.123384 10.877149 5.978517 7 7 0 2.757484 12.538220 4.582302 8 7 0 -0.481517 7.379233 6.485798 9 7 0 3.746009 4.260834 12.017890 10 6 0 3.069580 11.727845 5.625346 11 6 0 1.533698 12.147997 4.279687 12 6 0 -0.093401 10.406692 5.114267 13 6 0 -0.049574 9.180665 4.162066 14 6 0 -1.342672 8.322266 4.360106 15 6 0 -1.346737 7.097783 3.438102 16 6 0 -1.465198 7.876745 5.790726 17 6 0 -2.189215 7.264152 8.030807 18 6 0 -0.864831 7.032820 7.762727 19 6 0 2.968809 4.736251 11.296555 20 6 0 0.120949 6.452838 8.684614 21 6 0 -0.122346 6.390861 10.063964 22 6 0 0.805575 5.827091 10.923075 23 6 0 2.007788 5.317863 10.412863 24 6 0 2.266486 5.383489 9.037839 25 6 0 1.329192 5.946417 8.186743 26 6 0 0.052268 9.658108 2.718754 27 6 0 1.169518 9.336214 1.947900 28 6 0 1.264913 9.789721 0.641328 29 6 0 0.278983 10.565501 0.051805 30 6 0 -0.841218 10.892585 0.808072 31 6 0 -0.934066 10.437904 2.112888 32 1 0 4.017222 11.768827 6.145235 33 1 0 0.905346 12.546933 3.495479 34 1 0 0.949201 7.988645 5.290415 35 1 0 -2.205683 8.951258 4.123130 36 1 0 -2.743259 7.052051 8.933914 37 1 0 -1.037814 6.803285 10.475753 38 1 0 0.611353 5.785492 11.989448 39 1 0 3.198042 4.990759 8.644417 40 1 0 1.524052 5.992178 7.121126 41 1 0 1.959826 8.734898 2.379644 42 1 0 0.389481 10.902163 -0.972848 43 1 0 -1.645232 11.494576 0.399130 44 1 0 -0.920552 11.066921 4.847575 45 1 0 -0.235349 10.067466 6.141927 46 1 0 -0.459236 6.487761 3.620634 47 1 0 -2.235482 6.487237 3.617199 48 1 0 -1.347607 7.406103 2.389669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863895 0.000000 3 F 8.716692 5.418481 0.000000 4 O 4.657395 4.238903 4.788791 0.000000 5 N 5.440551 3.932106 5.583357 2.833469 0.000000 6 N 5.912934 5.227580 6.220320 3.093262 1.348607 7 N 7.627495 5.406201 5.594728 4.453998 2.190043 8 N 2.554317 5.236383 7.444331 2.791281 4.339219 9 N 9.343367 12.671223 13.239206 9.052969 10.110410 10 C 7.197819 5.906612 6.175159 4.045188 2.080687 11 C 6.602061 4.096943 5.179676 3.765957 1.345965 12 C 4.087445 3.032530 5.812834 2.421339 1.442923 13 C 4.035661 2.883039 4.878048 1.400263 2.493211 14 C 2.842843 2.980904 5.883645 2.435771 3.841704 15 C 3.707189 3.794186 5.622919 2.938603 5.045008 16 C 1.737348 4.192155 7.175749 2.947617 4.245821 17 C 1.713932 6.287358 9.547800 5.008882 5.900156 18 C 2.540934 6.312167 8.814061 4.108143 5.302405 19 C 8.184586 11.552054 12.331373 8.017245 9.109316 20 C 3.980272 7.601080 9.527831 4.789124 6.001484 21 C 4.697567 8.683947 10.879758 6.113295 6.995624 22 C 6.071025 9.913653 11.686953 7.000591 7.900618 23 C 6.760293 10.190974 11.283518 6.803414 7.942491 24 C 6.291322 9.290278 9.985761 5.643098 7.080226 25 C 4.976495 7.968589 9.037969 4.505150 6.060601 26 C 5.253729 2.373872 3.622821 2.353346 3.020661 27 C 6.424244 3.623270 2.346081 2.643590 3.645884 28 C 7.587178 4.077962 1.340520 4.028969 4.670466 29 C 7.817002 3.615418 2.348929 4.940495 5.159077 30 C 6.890789 2.342867 3.606095 4.791514 4.737093 31 C 5.571923 1.354058 4.064671 3.680334 3.709198 32 H 7.977978 6.981260 6.839470 4.775579 3.122678 33 H 6.796547 3.502216 4.933008 4.242774 2.135934 34 H 4.149072 4.776557 5.738782 0.975049 3.183287 35 H 2.835834 2.249842 6.216768 3.353778 4.125077 36 H 2.450195 7.195117 10.627005 6.074023 6.826711 37 H 4.422289 8.684985 11.396877 6.614422 7.250646 38 H 6.769786 10.772642 12.732665 8.023313 8.750948 39 H 7.116900 9.739107 9.837245 5.827421 7.406359 40 H 4.917867 7.355459 8.033201 3.649383 5.561879 41 H 6.575404 4.511460 2.590801 2.244050 3.739799 42 H 8.849363 4.503992 2.591468 5.984418 6.128200 43 H 7.319798 2.553878 4.506470 5.760700 5.476054 44 H 4.149979 2.335668 6.123576 3.358498 2.075270 45 H 3.497059 3.847776 6.760284 2.730762 2.038409 46 H 4.203266 4.640339 5.515333 2.597045 5.156184 47 H 3.455447 4.367300 6.597951 3.925973 5.951954 48 H 4.601614 3.467040 4.898074 3.330075 5.257245 6 7 8 9 10 6 N 0.000000 7 N 2.260676 0.000000 8 N 4.390702 6.381973 0.000000 9 N 9.103986 11.170509 7.628921 0.000000 10 C 1.320492 1.357223 5.679885 9.852839 0.000000 11 C 2.202001 1.319660 5.627533 11.268605 2.084769 12 C 2.425365 3.599159 3.346227 10.008629 3.465703 13 C 3.301409 4.396516 2.971778 10.016245 4.284674 14 C 4.600025 5.885144 2.479812 10.051446 5.715485 15 C 5.725299 6.910295 3.180608 10.372902 6.762052 16 C 4.681411 6.404739 1.303178 8.888704 5.951683 17 C 5.988669 8.011106 2.305759 7.755232 7.305184 18 C 5.185721 7.317493 1.377489 6.859312 6.487777 19 C 8.167429 10.295464 6.483323 1.162061 9.003063 20 C 5.559428 7.798215 2.460887 5.390424 6.773422 21 C 6.470005 8.725369 3.729498 4.828976 7.640230 22 C 7.189462 9.436875 4.873928 3.506841 8.246851 23 C 7.112134 9.310803 5.086032 2.591299 8.070663 24 C 6.289693 8.442931 4.248227 3.511416 7.248512 25 C 5.460689 7.647476 2.867899 4.833206 6.558553 26 C 4.049894 4.368759 4.434955 11.368739 4.672928 27 C 4.419301 4.440108 5.210395 11.567303 4.780559 28 C 5.514079 5.031232 6.558834 12.889942 5.643898 29 C 6.214890 5.528109 7.219898 13.962675 6.340570 30 C 5.960084 5.468416 6.686524 13.808794 6.260840 31 C 4.948133 4.912929 5.355615 12.576500 5.480007 32 H 2.099882 2.149806 6.294694 9.535806 1.081661 33 H 3.230677 2.147481 6.129479 12.221305 3.145019 34 H 3.193063 4.946711 1.961448 8.183986 4.311590 35 H 5.088452 6.140860 3.320574 10.943032 6.147722 36 H 6.859297 8.904648 3.348998 7.707943 8.160807 37 H 6.842125 9.056850 4.069511 5.632691 8.040425 38 H 8.021378 10.250416 5.833055 3.485894 9.047444 39 H 6.550687 8.582485 4.889131 3.494764 7.383740 40 H 5.052494 7.128650 2.519895 5.649154 6.125674 41 H 4.191405 4.466903 4.965731 10.775132 4.552347 42 H 7.164393 6.256502 8.294642 14.971066 7.169438 43 H 6.761157 6.162144 7.438938 14.710135 7.042527 44 H 3.252782 3.970269 4.059011 10.932201 4.118604 45 H 2.499182 4.182596 2.721294 9.170340 3.734471 46 H 5.612154 6.919549 3.000731 9.651798 6.627963 47 H 6.621697 7.904147 3.478637 10.550200 7.722714 48 H 6.080771 6.928062 4.186777 11.337560 6.975571 11 12 13 14 15 11 C 0.000000 12 C 2.525098 0.000000 13 C 3.365359 1.552980 0.000000 14 C 4.787086 2.544458 1.564663 0.000000 15 C 5.874507 3.915259 2.558349 1.532797 0.000000 16 C 5.433250 2.956358 2.521255 1.503387 2.481058 17 C 7.196036 4.772232 4.818531 3.912836 4.672300 18 C 6.636983 4.358033 4.271140 3.669990 4.351877 19 C 10.306792 8.930381 8.931091 8.919792 9.271248 20 C 7.337172 5.331631 5.284275 4.933388 5.485977 21 C 8.327362 6.373950 6.528453 6.144389 6.775021 22 C 9.198838 7.451386 7.595326 7.342576 7.891256 23 C 9.191918 7.641093 7.630625 7.542406 7.941552 24 C 8.302745 6.796768 6.599685 6.598759 6.881223 25 C 7.332565 5.599815 5.344098 5.237048 5.570981 26 C 3.291002 2.513977 1.523638 2.534634 3.004986 27 C 3.670965 3.573061 2.532373 3.627386 3.682772 28 C 4.344119 4.715173 3.807154 4.773074 4.678588 29 C 4.685466 5.078623 4.349709 5.120872 5.112244 30 C 4.389577 4.397571 3.847940 4.413042 4.644688 31 C 3.702606 3.117044 2.561661 3.113338 3.617029 32 H 3.129207 4.451464 5.212520 6.617698 7.610471 33 H 1.081183 2.863320 3.562017 4.863021 5.896473 34 H 4.320118 2.639128 1.921363 2.495888 3.081562 35 H 4.922054 2.749977 2.168628 1.093881 2.154627 36 H 8.119289 5.732806 5.878560 4.949223 5.670653 37 H 8.577288 6.528552 6.818445 6.308833 7.050581 38 H 10.038556 8.313861 8.557566 8.274073 8.870273 39 H 8.546752 7.254507 6.942175 7.076181 7.224976 40 H 6.779969 5.111905 4.625882 4.612012 4.798797 41 H 3.929503 3.806415 2.722760 3.872853 3.838467 42 H 5.518193 6.126307 5.433569 6.172247 6.078178 43 H 5.058782 5.081750 4.696807 5.083741 5.353152 44 H 2.741271 1.091424 2.187804 2.819386 4.233474 45 H 3.305462 1.091471 2.177333 2.728877 4.167117 46 H 6.036921 4.209845 2.777176 2.166262 1.092292 47 H 6.832994 4.710822 3.511357 2.171717 1.093028 48 H 5.861710 4.242640 2.824067 2.173017 1.092828 16 17 18 19 20 16 C 0.000000 17 C 2.432578 0.000000 18 C 2.227429 1.370903 0.000000 19 C 7.735456 6.607616 5.697277 0.000000 20 C 3.594157 2.534275 1.469019 4.228381 0.000000 21 C 4.719287 3.027922 2.501817 3.716484 1.402012 22 C 5.974822 4.404443 3.772511 2.451326 2.423010 23 C 6.322473 5.203563 4.268048 1.429246 2.799138 24 C 5.539453 4.940068 3.761828 2.452340 2.423139 25 C 4.156403 3.760309 2.484712 3.718034 1.401495 26 C 3.861731 6.242850 5.759763 10.310653 6.772737 27 C 4.882529 7.250951 6.576961 10.573290 7.402478 28 C 6.134271 8.538964 7.927839 11.915313 8.782818 29 C 6.573187 8.980834 8.558415 12.948348 9.563701 30 C 5.857600 8.194542 7.953965 12.744607 9.092691 31 C 4.513106 6.831535 6.596974 11.492650 7.757667 32 H 6.732823 7.897299 6.991458 8.780227 7.063224 33 H 5.718241 7.619270 7.193634 11.230379 8.042412 34 H 2.468229 4.228983 3.211952 7.122542 3.816451 35 H 2.117492 4.256353 4.327234 9.797942 5.697584 36 H 3.491875 1.080534 2.213717 6.600963 2.936816 37 H 4.825397 2.741511 2.728208 4.582507 2.161879 38 H 6.863641 5.069561 4.647593 2.671816 3.407018 39 H 6.182093 5.879402 4.631881 2.674165 3.407021 40 H 3.775867 4.029118 2.683533 4.593352 2.150675 41 H 4.909449 7.163328 6.312949 9.824384 6.952835 42 H 7.637992 10.047418 9.636150 13.971745 10.636503 43 H 6.495414 8.742705 8.645163 13.627846 9.858385 44 H 3.370963 5.118938 4.977468 9.838386 6.090760 45 H 2.536755 3.904360 3.497473 8.078284 4.433705 46 H 2.765960 4.800546 4.197443 8.587144 5.097228 47 H 2.692265 4.481705 4.400199 9.440504 5.588618 48 H 3.435479 5.705339 5.407602 10.251447 6.533889 21 22 23 24 25 21 C 0.000000 22 C 1.384538 0.000000 23 C 2.410503 1.401765 0.000000 24 C 2.788234 2.425934 1.400686 0.000000 25 C 2.414218 2.788534 2.410639 1.385559 0.000000 26 C 8.040989 9.085981 9.047713 7.943927 6.730980 27 C 8.730092 9.643659 9.407733 8.191130 7.102069 28 C 10.112507 11.028497 10.771828 9.535168 8.468082 29 C 10.855045 11.870734 11.742146 10.561829 9.413612 30 C 10.317646 11.431729 11.465006 10.379645 9.144400 31 C 8.958630 10.094817 10.186212 9.151262 7.885906 32 H 7.836771 8.273250 7.991584 7.225287 6.730061 33 H 9.060815 10.016756 10.066034 9.158897 8.108909 34 H 5.146640 6.034882 5.873088 4.750291 3.564240 35 H 6.796281 8.066433 8.397359 7.542124 6.167444 36 H 2.929738 4.248706 5.269454 5.281329 4.285504 37 H 1.085240 2.133339 3.389119 3.873217 3.402426 38 H 2.147621 1.084714 2.157389 3.407795 3.873209 39 H 3.873032 3.408171 2.156641 1.084810 2.148336 40 H 3.395566 3.872761 3.394736 2.143712 1.084253 41 H 8.299320 9.098233 8.729893 7.460398 6.472691 42 H 11.934196 12.939957 12.784278 11.584161 10.456605 43 H 11.035221 12.201649 12.319545 11.281587 10.013799 44 H 7.050772 8.206524 8.520521 7.747059 6.513904 45 H 5.377041 6.474850 6.769881 6.048564 4.859229 46 H 6.452859 7.440556 7.320468 6.164016 4.933648 47 H 6.784940 7.941011 8.096532 7.132273 5.820664 48 H 7.837524 8.941391 8.943772 7.832675 6.549962 26 27 28 29 30 26 C 0.000000 27 C 1.395020 0.000000 28 C 2.409051 1.386326 0.000000 29 C 2.826195 2.428863 1.386156 0.000000 30 C 2.443963 2.786495 2.383254 1.390602 0.000000 31 C 1.395711 2.380337 2.724176 2.394960 1.384883 32 H 5.649493 5.625358 6.464137 7.249297 7.270319 33 H 3.110683 3.574004 3.984681 4.022101 3.606869 34 H 3.194532 3.610663 4.995754 5.876428 5.632927 35 H 2.751409 4.033831 4.987083 5.035378 4.076779 36 H 7.296212 8.326561 9.608707 10.018490 9.186771 37 H 8.337225 9.165824 10.532676 11.160059 10.498813 38 H 10.062579 10.665452 12.051590 12.863370 12.378026 39 H 8.172731 8.236579 9.529767 10.650429 10.609216 40 H 5.914903 6.170133 7.515069 8.511215 8.334455 41 H 2.146180 1.082853 2.148790 3.405169 3.869276 42 H 3.910155 3.404618 2.146968 1.084189 2.164807 43 H 3.410978 3.870404 3.381439 2.164814 1.084465 44 H 2.731851 3.971380 4.909176 4.968875 4.044041 45 H 3.459539 4.483107 5.708285 6.132060 5.431197 46 H 3.335585 3.683010 4.769894 5.468955 5.240123 47 H 4.011910 4.743127 5.658177 5.972169 5.407611 48 H 2.671979 3.202562 3.945072 4.253610 3.861792 31 32 33 34 35 31 C 0.000000 32 H 6.522762 0.000000 33 H 3.121377 4.160580 0.000000 34 H 4.431957 4.943000 4.899154 0.000000 35 H 2.805031 7.124054 4.795969 3.498924 0.000000 36 H 7.827105 8.702230 8.548837 5.271295 5.199963 37 H 9.119141 8.304419 9.246058 5.678119 6.806873 38 H 11.026318 9.030784 10.860526 7.060104 8.935140 39 H 9.455505 7.270431 9.426758 5.029308 8.082563 40 H 7.133672 6.366940 7.516177 2.769086 5.626283 41 H 3.368382 5.255214 4.109577 3.170306 4.520842 42 H 3.389555 8.036089 4.789293 6.930393 6.042342 43 H 2.135247 8.071946 4.147322 6.553419 4.544309 44 H 2.806128 5.153465 2.711550 3.628755 2.579227 45 H 4.105920 4.580284 3.801661 2.539632 3.033756 46 H 4.254691 7.368986 6.212191 2.650380 3.061273 47 H 4.423167 8.566357 6.826385 3.898215 2.515601 48 H 3.072368 7.868864 5.720729 3.745531 2.475618 36 37 38 39 40 36 H 0.000000 37 H 2.312508 0.000000 38 H 4.711038 2.459050 0.000000 39 H 6.295378 4.957975 4.302533 0.000000 40 H 4.755993 4.298206 4.957448 2.474974 0.000000 41 H 8.240717 8.846691 10.142273 7.402644 5.494912 42 H 11.080675 12.243711 13.937384 11.632906 9.534549 43 H 9.684225 11.131734 13.115688 11.564674 9.246944 44 H 6.011623 7.061779 9.013688 8.264294 6.074384 45 H 4.814305 5.484604 7.296966 6.619938 4.545580 46 H 5.810863 6.886724 8.466191 6.391799 4.053700 47 H 5.370690 6.969509 8.870822 7.552189 5.163012 48 H 6.700771 8.114438 9.930743 8.100535 5.712468 41 42 43 44 45 41 H 0.000000 42 H 4.289782 0.000000 43 H 4.953251 2.524547 0.000000 44 H 4.452593 5.968305 4.527329 0.000000 45 H 4.555140 7.190769 6.083102 1.773065 0.000000 46 H 3.527257 6.427079 6.070656 4.763077 4.384214 47 H 4.917736 6.888435 5.981455 4.921013 4.815893 48 H 3.564394 5.152324 4.557021 4.430041 4.732802 46 47 48 46 H 0.000000 47 H 1.776249 0.000000 48 H 1.774212 1.771853 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323440 0.0725493 0.0653621 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2624205885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= 0.010799 0.002561 -0.003670 Rot= 1.000000 -0.000066 0.000248 -0.000204 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2410 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1397 608. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73945514 A.U. after 10 cycles NFock= 10 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 -0.000022348 0.000265339 -0.000102221 2 9 0.000041984 0.000574483 0.000095575 3 9 -0.000246462 0.000053590 0.000126287 4 8 -0.000313202 -0.000198286 0.000505206 5 7 0.000504255 -0.000222338 0.000561714 6 7 -0.000214924 -0.000651678 0.000420754 7 7 -0.000236431 0.000266156 -0.000372895 8 7 0.000032131 -0.000032775 -0.000355568 9 7 -0.000067547 0.000134322 -0.000197535 10 6 -0.001156988 0.000067900 -0.000649223 11 6 0.000734503 0.000359978 0.000230527 12 6 0.000608207 0.000037489 -0.000194754 13 6 -0.000393059 -0.000094410 0.000005477 14 6 0.000066734 0.000028384 0.000305757 15 6 0.000052068 0.000005448 0.000098906 16 6 -0.000146197 -0.000343031 0.000023236 17 6 0.000006368 -0.000057207 -0.000131061 18 6 0.000305795 -0.000081119 -0.000048401 19 6 0.000134958 -0.000271959 0.000432434 20 6 0.000162815 -0.000032954 0.000000580 21 6 0.000160850 -0.000107669 -0.000321424 22 6 0.000198928 -0.000053029 -0.000276682 23 6 0.000043459 0.000059039 -0.000058817 24 6 -0.000286597 0.000076880 0.000256694 25 6 -0.000313088 0.000120789 0.000118178 26 6 -0.000158558 -0.000454189 -0.000191066 27 6 0.000010007 0.000091286 0.000169574 28 6 0.000182089 0.000029401 -0.000096885 29 6 0.000116413 -0.000080930 -0.000040413 30 6 -0.000003563 -0.000027797 0.000094480 31 6 0.000043144 -0.000003388 -0.000080933 32 1 -0.000114333 -0.000020393 -0.000056832 33 1 0.000095074 0.000048469 -0.000129207 34 1 0.000125057 0.000413406 0.000035458 35 1 0.000126829 -0.000115713 0.000087936 36 1 0.000036690 0.000000329 -0.000067164 37 1 -0.000043392 0.000053923 -0.000040754 38 1 0.000119100 -0.000045807 0.000003682 39 1 -0.000003843 0.000007740 0.000111144 40 1 -0.000071102 0.000054412 0.000016103 41 1 0.000008413 -0.000002164 0.000032392 42 1 0.000030912 -0.000014489 0.000043166 43 1 -0.000027564 -0.000005332 0.000027465 44 1 -0.000206171 0.000215172 -0.000321293 45 1 0.000095363 0.000002749 0.000009063 46 1 -0.000040158 0.000000755 -0.000088567 47 1 -0.000061929 -0.000074043 -0.000002802 48 1 0.000085311 0.000023261 0.000012709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156988 RMS 0.000233453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969251 RMS 0.000226425 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= 1.42D-05 DEPred=-5.12D-05 R=-2.78D-01 Trust test=-2.78D-01 RLast= 8.53D-02 DXMaxT set to 1.65D-01 ITU= -1 1 0 Eigenvalues --- 0.00205 0.00288 0.00333 0.00642 0.00794 Eigenvalues --- 0.01086 0.01175 0.01266 0.01429 0.01553 Eigenvalues --- 0.01695 0.01716 0.01723 0.01770 0.01802 Eigenvalues --- 0.02013 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 --- 0.02264 0.02268 0.02280 0.02358 0.02468 Eigenvalues --- 0.02519 0.02552 0.02606 0.04190 0.04471 Eigenvalues --- 0.04796 0.05394 0.05423 0.05574 0.05629 Eigenvalues --- 0.05838 0.06463 0.07249 0.09556 0.12617 Eigenvalues --- 0.14928 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16063 0.16545 Eigenvalues --- 0.17373 0.17663 0.19372 0.21928 0.22057 Eigenvalues --- 0.22335 0.22659 0.23285 0.23516 0.23668 Eigenvalues --- 0.23734 0.24393 0.24631 0.24872 0.24990 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26048 0.27240 0.27993 0.29153 0.29253 Eigenvalues --- 0.30626 0.31599 0.33383 0.33781 0.34416 Eigenvalues --- 0.34483 0.34515 0.34564 0.34722 0.34799 Eigenvalues --- 0.35330 0.35419 0.35423 0.35453 0.35482 Eigenvalues --- 0.35504 0.35654 0.35822 0.35851 0.35922 Eigenvalues --- 0.36046 0.38891 0.41069 0.41705 0.42447 Eigenvalues --- 0.42971 0.43140 0.44911 0.45509 0.45983 Eigenvalues --- 0.46744 0.46766 0.46980 0.47009 0.47623 Eigenvalues --- 0.47813 0.48139 0.48308 0.49129 0.51830 Eigenvalues --- 0.52368 0.53944 0.54432 0.56607 0.59590 Eigenvalues --- 0.62761 0.64298 1.26603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.16356798D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37240 0.33728 0.29032 Iteration 1 RMS(Cart)= 0.05223295 RMS(Int)= 0.00025362 Iteration 2 RMS(Cart)= 0.00076642 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00022 0.00086 -0.00218 -0.00132 3.28179 R2 3.23886 0.00016 0.00047 -0.00070 -0.00024 3.23863 R3 2.55880 0.00016 0.00070 -0.00129 -0.00059 2.55821 R4 2.53322 -0.00028 -0.00179 0.00349 0.00170 2.53491 R5 2.64611 -0.00017 -0.00159 0.00310 0.00151 2.64762 R6 1.84257 -0.00017 -0.00140 0.00292 0.00152 1.84409 R7 2.54850 -0.00065 -0.00037 0.00014 -0.00023 2.54827 R8 2.54350 0.00047 0.00138 -0.00237 -0.00099 2.54252 R9 2.72673 -0.00041 -0.00192 0.00352 0.00160 2.72834 R10 2.49537 -0.00003 -0.00015 0.00026 0.00011 2.49548 R11 2.56478 -0.00005 -0.00025 0.00046 0.00020 2.56498 R12 2.49380 -0.00097 -0.00175 0.00277 0.00102 2.49482 R13 2.46265 -0.00014 -0.00061 0.00125 0.00064 2.46329 R14 2.60308 -0.00023 -0.00040 0.00065 0.00025 2.60333 R15 2.19598 -0.00022 -0.00025 0.00044 0.00018 2.19616 R16 2.04404 -0.00013 -0.00019 0.00019 -0.00000 2.04404 R17 2.04314 0.00006 0.00021 -0.00038 -0.00017 2.04297 R18 2.93471 -0.00023 -0.00011 -0.00005 -0.00017 2.93454 R19 2.06249 0.00036 0.00060 -0.00080 -0.00020 2.06229 R20 2.06258 -0.00000 0.00042 -0.00089 -0.00047 2.06211 R21 2.95679 -0.00021 -0.00039 0.00089 0.00051 2.95729 R22 2.87926 -0.00012 0.00007 -0.00056 -0.00049 2.87877 R23 2.89657 0.00002 -0.00007 0.00019 0.00012 2.89669 R24 2.84099 -0.00055 -0.00078 0.00122 0.00044 2.84143 R25 2.06713 -0.00019 0.00028 -0.00071 -0.00043 2.06670 R26 2.06413 -0.00005 -0.00012 0.00017 0.00005 2.06419 R27 2.06552 0.00009 0.00019 -0.00024 -0.00005 2.06547 R28 2.06515 -0.00001 0.00000 -0.00002 -0.00002 2.06513 R29 2.59063 0.00015 0.00008 -0.00010 -0.00002 2.59061 R30 2.04191 -0.00007 -0.00014 0.00018 0.00004 2.04195 R31 2.77604 0.00005 -0.00010 0.00031 0.00021 2.77625 R32 2.70088 0.00025 0.00046 -0.00065 -0.00019 2.70069 R33 2.64942 -0.00029 -0.00060 0.00094 0.00033 2.64975 R34 2.64844 -0.00043 -0.00068 0.00096 0.00028 2.64872 R35 2.61640 0.00013 -0.00006 0.00026 0.00020 2.61660 R36 2.05081 0.00004 0.00022 -0.00041 -0.00018 2.05062 R37 2.64895 -0.00036 -0.00046 0.00055 0.00009 2.64904 R38 2.04981 -0.00002 0.00008 -0.00020 -0.00012 2.04970 R39 2.64691 -0.00025 -0.00041 0.00056 0.00015 2.64707 R40 2.61833 0.00016 -0.00002 0.00021 0.00019 2.61852 R41 2.04999 -0.00005 0.00004 -0.00015 -0.00011 2.04988 R42 2.04894 -0.00003 0.00003 -0.00010 -0.00007 2.04887 R43 2.63621 -0.00014 -0.00021 0.00023 0.00002 2.63622 R44 2.63751 0.00019 -0.00002 0.00018 0.00016 2.63767 R45 2.61978 -0.00009 0.00017 -0.00046 -0.00029 2.61949 R46 2.04630 0.00002 -0.00000 0.00004 0.00004 2.04634 R47 2.61946 -0.00014 0.00010 -0.00034 -0.00024 2.61922 R48 2.62786 0.00008 -0.00004 0.00017 0.00013 2.62799 R49 2.04882 -0.00004 -0.00003 0.00001 -0.00002 2.04880 R50 2.61705 -0.00007 -0.00018 0.00031 0.00013 2.61718 R51 2.04934 0.00001 0.00004 -0.00008 -0.00004 2.04931 A1 1.56433 -0.00033 -0.00066 0.00097 0.00031 1.56464 A2 1.86055 -0.00014 0.00230 -0.00504 -0.00274 1.85781 A3 1.91307 0.00041 0.00003 0.00091 0.00094 1.91401 A4 2.10502 -0.00020 -0.00180 0.00316 0.00137 2.10638 A5 2.26414 -0.00021 0.00168 -0.00387 -0.00219 2.26195 A6 1.78779 -0.00089 -0.00090 -0.00017 -0.00107 1.78673 A7 1.78536 -0.00056 -0.00033 -0.00081 -0.00114 1.78421 A8 1.96102 -0.00005 0.00002 0.00013 0.00015 1.96117 A9 2.01023 0.00092 0.00105 0.00009 0.00115 2.01138 A10 2.12190 -0.00048 -0.00043 -0.00030 -0.00073 2.12117 A11 2.15103 -0.00045 -0.00062 0.00020 -0.00042 2.15061 A12 1.92831 0.00012 0.00015 -0.00002 0.00013 1.92844 A13 2.14531 0.00008 0.00012 0.00011 0.00023 2.14554 A14 2.20951 -0.00019 -0.00025 -0.00012 -0.00038 2.20914 A15 1.96525 0.00032 -0.00010 0.00100 0.00090 1.96615 A16 1.90512 -0.00011 0.00154 -0.00364 -0.00210 1.90302 A17 1.85453 -0.00012 -0.00098 0.00156 0.00058 1.85512 A18 1.92744 -0.00020 -0.00137 0.00233 0.00096 1.92840 A19 1.91304 -0.00002 0.00038 -0.00081 -0.00043 1.91261 A20 1.89601 0.00014 0.00058 -0.00054 0.00005 1.89606 A21 1.92057 -0.00002 0.00085 -0.00232 -0.00146 1.91911 A22 1.92603 -0.00043 -0.00145 0.00294 0.00150 1.92753 A23 1.86958 0.00023 -0.00036 0.00040 0.00004 1.86962 A24 1.90942 0.00046 0.00077 -0.00015 0.00062 1.91004 A25 1.91274 -0.00050 -0.00079 0.00082 0.00004 1.91278 A26 1.92522 0.00025 0.00095 -0.00171 -0.00076 1.92446 A27 1.94370 0.00016 -0.00085 0.00140 0.00055 1.94425 A28 1.92877 -0.00019 -0.00141 0.00323 0.00182 1.93059 A29 1.88508 0.00002 0.00069 -0.00136 -0.00067 1.88441 A30 1.91288 -0.00027 -0.00044 -0.00047 -0.00091 1.91197 A31 1.90387 -0.00006 0.00108 -0.00249 -0.00141 1.90246 A32 1.88836 0.00034 0.00103 -0.00044 0.00058 1.88895 A33 1.92141 0.00010 -0.00109 0.00243 0.00133 1.92274 A34 1.92818 0.00005 0.00097 -0.00169 -0.00072 1.92746 A35 1.93019 -0.00007 -0.00013 -0.00004 -0.00016 1.93002 A36 1.89792 -0.00005 0.00037 -0.00074 -0.00038 1.89754 A37 1.89498 -0.00006 -0.00058 0.00085 0.00028 1.89525 A38 1.89035 0.00002 0.00047 -0.00084 -0.00037 1.88998 A39 1.98150 0.00037 0.00040 -0.00053 -0.00013 1.98137 A40 2.13722 0.00057 -0.00077 0.00226 0.00150 2.13872 A41 2.16418 -0.00094 0.00043 -0.00195 -0.00153 2.16265 A42 1.92715 0.00022 0.00026 -0.00008 0.00018 1.92733 A43 2.10891 -0.00011 0.00057 -0.00138 -0.00081 2.10811 A44 2.24678 -0.00011 -0.00084 0.00149 0.00065 2.24743 A45 1.99069 -0.00021 -0.00002 -0.00051 -0.00052 1.99017 A46 2.08782 0.00013 -0.00018 0.00073 0.00055 2.08837 A47 2.20456 0.00007 0.00019 -0.00021 -0.00002 2.20454 A48 2.11579 0.00007 0.00063 -0.00118 -0.00055 2.11524 A49 2.09237 0.00011 -0.00011 0.00048 0.00037 2.09274 A50 2.07502 -0.00018 -0.00052 0.00070 0.00018 2.07520 A51 2.10851 0.00012 0.00029 -0.00037 -0.00008 2.10843 A52 2.09774 -0.00012 -0.00073 0.00119 0.00046 2.09820 A53 2.07677 0.00001 0.00042 -0.00079 -0.00037 2.07640 A54 2.09078 0.00012 0.00068 -0.00115 -0.00047 2.09031 A55 2.10090 0.00007 0.00070 -0.00119 -0.00049 2.10042 A56 2.09146 -0.00019 -0.00139 0.00235 0.00096 2.09242 A57 2.09377 0.00009 0.00052 -0.00086 -0.00035 2.09343 A58 2.09652 0.00021 0.00090 -0.00147 -0.00057 2.09595 A59 2.09288 -0.00030 -0.00141 0.00233 0.00092 2.09380 A60 2.09105 0.00020 0.00104 -0.00174 -0.00070 2.09035 A61 2.09169 -0.00020 -0.00139 0.00237 0.00097 2.09267 A62 2.10043 0.00000 0.00035 -0.00063 -0.00027 2.10016 A63 2.10806 0.00004 -0.00008 0.00024 0.00015 2.10822 A64 2.08154 -0.00010 -0.00107 0.00196 0.00089 2.08242 A65 2.09356 0.00007 0.00115 -0.00220 -0.00104 2.09252 A66 2.09980 -0.00055 -0.00069 0.00041 -0.00028 2.09952 A67 2.14010 0.00051 0.00030 0.00016 0.00046 2.14056 A68 2.04320 0.00005 0.00034 -0.00052 -0.00018 2.04302 A69 2.09487 0.00004 0.00018 -0.00037 -0.00019 2.09468 A70 2.08557 -0.00004 -0.00081 0.00156 0.00075 2.08632 A71 2.10274 0.00001 0.00063 -0.00119 -0.00056 2.10218 A72 2.07180 0.00002 0.00074 -0.00148 -0.00074 2.07106 A73 2.07612 -0.00002 -0.00006 0.00008 0.00003 2.07615 A74 2.13526 0.00000 -0.00068 0.00139 0.00071 2.13597 A75 2.06384 0.00001 0.00052 -0.00108 -0.00055 2.06329 A76 2.09813 -0.00003 -0.00109 0.00215 0.00107 2.09920 A77 2.12121 0.00003 0.00056 -0.00108 -0.00052 2.12069 A78 2.08195 0.00005 -0.00003 0.00015 0.00013 2.08208 A79 2.12083 0.00001 0.00065 -0.00128 -0.00063 2.12020 A80 2.08040 -0.00006 -0.00062 0.00113 0.00050 2.08091 A81 2.08340 0.00032 0.00053 -0.00060 -0.00007 2.08334 A82 2.05254 -0.00018 -0.00021 0.00019 -0.00002 2.05252 A83 2.14724 -0.00014 -0.00033 0.00041 0.00008 2.14733 A84 3.13795 0.00019 0.00164 0.00022 0.00186 3.13980 A85 3.14557 -0.00012 -0.00158 0.00160 0.00002 3.14559 D1 0.00182 -0.00006 -0.00204 0.00394 0.00189 0.00371 D2 3.11882 -0.00012 0.00098 -0.00552 -0.00454 3.11427 D3 0.00559 0.00006 0.00143 -0.00234 -0.00091 0.00468 D4 -3.11065 0.00002 0.00170 -0.00329 -0.00159 -3.11224 D5 1.22454 0.00002 -0.01898 0.03458 0.01560 1.24014 D6 -0.88430 -0.00026 -0.01956 0.03437 0.01481 -0.86949 D7 -2.98053 -0.00046 -0.01966 0.03451 0.01485 -2.96568 D8 0.00379 0.00004 0.00074 -0.00112 -0.00037 0.00342 D9 3.10271 0.00005 -0.00098 0.00327 0.00229 3.10500 D10 -0.00561 -0.00003 -0.00069 0.00093 0.00024 -0.00537 D11 -3.13761 -0.00005 -0.00270 0.00501 0.00231 -3.13530 D12 -3.09945 -0.00005 0.00136 -0.00422 -0.00286 -3.10231 D13 0.05174 -0.00007 -0.00065 -0.00014 -0.00079 0.05095 D14 -1.58978 -0.00007 -0.00394 0.00817 0.00423 -1.58555 D15 2.54629 0.00005 -0.00323 0.00714 0.00391 2.55020 D16 0.50467 0.00001 -0.00416 0.00876 0.00460 0.50927 D17 1.49954 -0.00004 -0.00613 0.01373 0.00760 1.50714 D18 -0.64758 0.00008 -0.00542 0.01270 0.00728 -0.64030 D19 -2.68920 0.00004 -0.00635 0.01432 0.00797 -2.68123 D20 -0.00088 -0.00003 -0.00060 0.00099 0.00040 -0.00049 D21 3.13269 -0.00000 -0.00024 0.00055 0.00030 3.13299 D22 -0.00233 0.00001 0.00020 -0.00046 -0.00026 -0.00259 D23 -3.13575 -0.00002 -0.00016 -0.00000 -0.00016 -3.13591 D24 0.00466 0.00001 0.00030 -0.00030 -0.00000 0.00466 D25 3.13622 0.00003 0.00240 -0.00456 -0.00216 3.13406 D26 -0.00876 0.00005 0.00206 -0.00439 -0.00233 -0.01109 D27 -3.12532 0.00008 -0.00100 0.00517 0.00416 -3.12116 D28 0.01337 -0.00001 -0.00094 0.00256 0.00162 0.01499 D29 3.13962 -0.00001 -0.00146 0.00317 0.00171 3.14133 D30 0.90280 0.00010 -0.00811 0.01219 0.00408 0.90688 D31 3.02161 -0.00015 -0.00886 0.01427 0.00540 3.02701 D32 -1.14872 0.00014 -0.00770 0.01258 0.00488 -1.14384 D33 3.03738 0.00004 -0.00719 0.00988 0.00269 3.04008 D34 -1.12700 -0.00021 -0.00794 0.01196 0.00402 -1.12298 D35 0.98587 0.00008 -0.00678 0.01028 0.00349 0.98936 D36 -1.15752 0.00007 -0.00708 0.01015 0.00307 -1.15444 D37 0.96129 -0.00018 -0.00783 0.01223 0.00440 0.96568 D38 3.07415 0.00011 -0.00667 0.01054 0.00387 3.07802 D39 -1.02721 -0.00023 -0.00572 -0.03458 -0.04030 -1.06750 D40 1.10329 -0.00059 -0.00783 -0.03197 -0.03980 1.06348 D41 -3.11736 -0.00027 -0.00698 -0.03148 -0.03846 3.12736 D42 3.14048 -0.00023 -0.00636 -0.03347 -0.03983 3.10064 D43 -1.01221 -0.00059 -0.00847 -0.03087 -0.03934 -1.05155 D44 1.05033 -0.00027 -0.00762 -0.03038 -0.03800 1.01233 D45 1.03520 -0.00007 -0.00648 -0.03332 -0.03980 0.99540 D46 -3.11749 -0.00042 -0.00859 -0.03072 -0.03930 3.12639 D47 -1.05495 -0.00010 -0.00774 -0.03023 -0.03796 -1.09291 D48 -0.03406 0.00020 0.00845 0.00231 0.01077 -0.02330 D49 3.12233 0.00040 0.01251 -0.00161 0.01090 3.13324 D50 2.04909 0.00003 0.00883 0.00023 0.00906 2.05815 D51 -1.07769 0.00023 0.01289 -0.00369 0.00919 -1.06850 D52 -2.13081 0.00044 0.00988 -0.00051 0.00937 -2.12144 D53 1.02559 0.00064 0.01394 -0.00443 0.00950 1.03509 D54 1.00471 -0.00016 -0.00354 0.00757 0.00403 1.00874 D55 3.10116 -0.00012 -0.00317 0.00712 0.00396 3.10511 D56 -1.08935 -0.00010 -0.00203 0.00496 0.00293 -1.08643 D57 -1.13495 0.00016 -0.00089 0.00287 0.00198 -1.13297 D58 0.96149 0.00019 -0.00052 0.00242 0.00191 0.96340 D59 3.05417 0.00021 0.00062 0.00026 0.00088 3.05505 D60 3.08370 -0.00007 -0.00252 0.00515 0.00263 3.08633 D61 -1.10304 -0.00003 -0.00215 0.00471 0.00256 -1.10049 D62 0.98963 -0.00002 -0.00101 0.00254 0.00153 0.99116 D63 2.37203 -0.00001 -0.00523 0.00584 0.00061 2.37264 D64 -0.79677 -0.00006 -0.00189 -0.00459 -0.00648 -0.80324 D65 -1.76265 -0.00011 -0.00753 0.00943 0.00190 -1.76074 D66 1.35174 -0.00016 -0.00419 -0.00100 -0.00518 1.34656 D67 0.31150 -0.00013 -0.00587 0.00590 0.00003 0.31153 D68 -2.85730 -0.00018 -0.00253 -0.00453 -0.00706 -2.86435 D69 -0.01173 -0.00004 -0.00062 0.00045 -0.00017 -0.01190 D70 -3.13676 -0.00004 -0.00005 -0.00023 -0.00027 -3.13704 D71 3.10195 -0.00000 -0.00088 0.00144 0.00055 3.10251 D72 -0.02308 0.00000 -0.00031 0.00076 0.00045 -0.02263 D73 2.86531 0.00002 -0.00088 0.00261 0.00173 2.86704 D74 -0.27876 0.00002 -0.00132 0.00337 0.00205 -0.27670 D75 -0.29368 0.00001 -0.00148 0.00331 0.00183 -0.29185 D76 2.84544 0.00001 -0.00192 0.00407 0.00216 2.84760 D77 3.12727 -0.00000 -0.00079 0.00158 0.00079 3.12806 D78 -0.03420 -0.00002 -0.00179 0.00330 0.00151 -0.03269 D79 -0.01187 0.00000 -0.00035 0.00082 0.00047 -0.01140 D80 3.10984 -0.00001 -0.00136 0.00254 0.00118 3.11103 D81 -3.13051 0.00001 0.00086 -0.00164 -0.00078 -3.13130 D82 0.00350 0.00001 0.00122 -0.00223 -0.00101 0.00249 D83 0.00866 0.00000 0.00043 -0.00090 -0.00046 0.00820 D84 -3.14051 0.00001 0.00079 -0.00149 -0.00069 -3.14120 D85 0.00658 -0.00001 -0.00009 0.00004 -0.00005 0.00653 D86 3.13841 -0.00001 -0.00032 0.00042 0.00010 3.13852 D87 -3.11538 0.00001 0.00092 -0.00168 -0.00076 -3.11614 D88 0.01646 0.00001 0.00069 -0.00130 -0.00061 0.01585 D89 3.14055 0.00001 0.00049 -0.00094 -0.00046 3.14010 D90 0.00206 0.00001 0.00046 -0.00084 -0.00038 0.00168 D91 0.00866 0.00001 0.00070 -0.00130 -0.00060 0.00806 D92 -3.12983 0.00001 0.00068 -0.00120 -0.00053 -3.13036 D93 3.13948 -0.00000 -0.00041 0.00087 0.00046 3.13994 D94 0.00109 -0.00001 -0.00076 0.00136 0.00060 0.00169 D95 -0.00522 -0.00000 -0.00038 0.00077 0.00039 -0.00483 D96 3.13958 -0.00001 -0.00073 0.00126 0.00052 3.14010 D97 -0.00022 -0.00000 -0.00007 0.00010 0.00004 -0.00018 D98 -3.13418 -0.00001 -0.00042 0.00068 0.00026 -3.13392 D99 3.13815 0.00001 0.00029 -0.00038 -0.00010 3.13806 D100 0.00419 -0.00000 -0.00007 0.00019 0.00012 0.00432 D101 -3.12555 0.00004 0.00156 -0.00180 -0.00024 -3.12578 D102 0.01153 0.00009 0.00060 0.00080 0.00140 0.01294 D103 0.00204 -0.00014 -0.00227 0.00191 -0.00036 0.00168 D104 3.13912 -0.00009 -0.00323 0.00451 0.00128 3.14040 D105 -0.01590 0.00022 0.00024 0.00192 0.00216 -0.01374 D106 3.12482 -0.00007 -0.00200 0.00239 0.00039 3.12521 D107 3.14005 0.00042 0.00418 -0.00189 0.00229 -3.14085 D108 -0.00242 0.00013 0.00195 -0.00142 0.00053 -0.00190 D109 3.14098 0.00006 0.00105 -0.00099 0.00006 3.14103 D110 -0.00037 0.00006 0.00111 -0.00125 -0.00014 -0.00050 D111 0.00394 0.00001 0.00203 -0.00363 -0.00160 0.00234 D112 -3.13740 0.00000 0.00209 -0.00388 -0.00179 -3.13920 D113 3.14078 0.00005 0.00059 -0.00030 0.00029 3.14107 D114 -0.00047 -0.00004 -0.00055 0.00054 -0.00000 -0.00048 D115 -0.00106 0.00006 0.00052 -0.00004 0.00048 -0.00058 D116 3.14087 -0.00003 -0.00061 0.00080 0.00019 3.14106 D117 0.00072 -0.00007 -0.00089 0.00057 -0.00032 0.00040 D118 -3.13914 -0.00013 -0.00131 0.00042 -0.00088 -3.14002 D119 -3.14121 0.00001 0.00026 -0.00028 -0.00002 -3.14123 D120 0.00211 -0.00005 -0.00016 -0.00043 -0.00059 0.00152 D121 -3.14141 -0.00030 -0.00256 0.00064 -0.00192 3.13986 D122 0.00105 -0.00002 -0.00037 0.00018 -0.00019 0.00086 D123 -0.00150 -0.00024 -0.00215 0.00078 -0.00137 -0.00288 D124 3.14095 0.00004 0.00004 0.00032 0.00036 3.14132 Item Value Threshold Converged? Maximum Force 0.000969 0.000002 NO RMS Force 0.000226 0.000001 NO Maximum Displacement 0.199962 0.000006 NO RMS Displacement 0.052268 0.000004 NO Predicted change in Energy=-5.714867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964024 7.964798 6.697999 2 9 0 -2.020151 10.787693 2.779559 3 9 0 2.391383 9.369025 -0.028798 4 8 0 1.080685 8.451258 4.483667 5 7 0 1.109709 11.221446 5.088329 6 7 0 2.091468 10.963705 5.976096 7 7 0 2.723385 12.600599 4.549115 8 7 0 -0.484726 7.385921 6.497546 9 7 0 3.761972 4.185515 11.967944 10 6 0 3.033318 11.814398 5.611273 11 6 0 1.504511 12.193705 4.246273 12 6 0 -0.117308 10.460771 5.105203 13 6 0 -0.058582 9.210507 4.186036 14 6 0 -1.353398 8.354951 4.387246 15 6 0 -1.369027 7.136869 3.456819 16 6 0 -1.469918 7.898786 5.815253 17 6 0 -2.182596 7.263156 8.052327 18 6 0 -0.861336 7.027151 7.773199 19 6 0 2.981341 4.672699 11.258099 20 6 0 0.126915 6.431177 8.682328 21 6 0 -0.109644 6.353617 10.062239 22 6 0 0.820493 5.775856 10.909752 23 6 0 2.017837 5.268169 10.386589 24 6 0 2.270051 5.348556 9.011061 25 6 0 1.330376 5.925485 8.171882 26 6 0 0.062663 9.650242 2.732552 27 6 0 1.186183 9.300887 1.983045 28 6 0 1.299282 9.719960 0.666586 29 6 0 0.326050 10.486855 0.045482 30 6 0 -0.800057 10.841392 0.780436 31 6 0 -0.910883 10.421350 2.095492 32 1 0 3.976698 11.873611 6.137122 33 1 0 0.878130 12.572187 3.450559 34 1 0 0.919647 8.041182 5.354408 35 1 0 -2.215202 8.988435 4.159068 36 1 0 -2.732624 7.044824 8.956427 37 1 0 -1.021421 6.763925 10.483955 38 1 0 0.631103 5.722360 11.976401 39 1 0 3.197540 4.956609 8.607544 40 1 0 1.520393 5.982320 7.105960 41 1 0 1.966972 8.704194 2.437957 42 1 0 0.449882 10.796348 -0.986176 43 1 0 -1.594406 11.438773 0.346651 44 1 0 -0.943398 11.111269 4.812971 45 1 0 -0.269108 10.147605 6.139440 46 1 0 -0.485017 6.519142 3.630319 47 1 0 -2.260977 6.531122 3.636116 48 1 0 -1.373541 7.452605 2.410615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920753 0.000000 3 F 8.712177 5.418589 0.000000 4 O 4.636765 4.240058 4.787751 0.000000 5 N 5.458214 3.913385 5.590987 2.835559 0.000000 6 N 5.922212 5.210973 6.220265 3.092154 1.348485 7 N 7.645586 5.377647 5.613428 4.463157 2.190152 8 N 2.553859 5.268112 7.402558 2.764266 4.386270 9 N 9.343143 12.706223 13.140361 9.022209 10.191561 10 C 7.208919 5.883050 6.180803 4.049072 2.079744 11 C 6.622871 4.068336 5.200153 3.773843 1.345442 12 C 4.107393 3.022633 5.817508 2.420669 1.443773 13 C 4.037740 2.883304 4.877733 1.401061 2.494576 14 C 2.843575 2.991228 5.878194 2.437895 3.843853 15 C 3.706040 3.769769 5.592203 2.963635 5.048735 16 C 1.736649 4.226580 7.157107 2.929834 4.268836 17 C 1.713807 6.344354 9.521583 4.979551 5.940759 18 C 2.540971 6.357749 8.771300 4.076831 5.355899 19 C 8.184118 11.588516 12.239182 7.986422 9.189948 20 C 3.980384 7.644070 9.467971 4.755960 6.068722 21 C 4.696967 8.737762 10.824825 6.077619 7.065575 22 C 6.070659 9.964327 11.620260 6.965633 7.976657 23 C 6.759915 10.229242 11.199859 6.771617 8.021082 24 C 6.292100 9.317814 9.894338 5.615928 7.157168 25 C 4.977248 7.996514 8.957391 4.477143 6.132226 26 C 5.265579 2.373629 3.623130 2.353792 3.019052 27 C 6.421849 3.622927 2.346202 2.643124 3.652011 28 C 7.591726 4.077173 1.341417 4.028336 4.673565 29 C 7.838453 3.615292 2.349609 4.940710 5.155972 30 C 6.926406 2.342649 3.606662 4.792062 4.727536 31 C 5.606524 1.353747 4.065089 3.681166 3.698651 32 H 7.985426 6.958063 6.841398 4.778420 3.121684 33 H 6.821734 3.469106 4.965491 4.253280 2.135514 34 H 4.110228 4.776565 5.736556 0.975851 3.197029 35 H 2.838087 2.275614 6.237283 3.355115 4.111556 36 H 2.449570 7.257436 10.601491 6.043589 6.868033 37 H 4.421455 8.749051 11.355693 6.577948 7.316009 38 H 6.768677 10.829065 12.669710 7.986869 8.826922 39 H 7.117614 9.756600 9.731686 5.805171 7.482787 40 H 4.920025 7.371893 7.945638 3.628419 5.629204 41 H 6.558155 4.511630 2.589788 2.243750 3.754455 42 H 8.872371 4.503542 2.592923 5.984692 6.125005 43 H 7.367766 2.554252 4.506810 5.761619 5.462873 44 H 4.187666 2.323545 6.131794 3.358721 2.074417 45 H 3.512721 3.842481 6.762510 2.727841 2.039388 46 H 4.200721 4.615296 5.457531 2.629202 5.174998 47 H 3.453234 4.348572 6.567324 3.946134 5.955635 48 H 4.601482 3.417168 4.878325 3.364236 5.247937 6 7 8 9 10 6 N 0.000000 7 N 2.261640 0.000000 8 N 4.439507 6.425047 0.000000 9 N 9.199820 11.266380 7.629043 0.000000 10 C 1.320552 1.357331 5.724817 9.956810 0.000000 11 C 2.202205 1.320201 5.669222 11.351275 2.084310 12 C 2.426950 3.599671 3.395338 10.075955 3.466245 13 C 3.301625 4.400442 2.975532 10.020243 4.286186 14 C 4.604036 5.888284 2.479310 10.050781 5.719204 15 C 5.741643 6.913269 3.176482 10.367106 6.775072 16 C 4.701390 6.426036 1.303517 8.889132 5.970994 17 C 6.022659 8.051673 2.305467 7.755116 7.340185 18 C 5.238806 7.369414 1.377622 6.858991 6.539113 19 C 8.262457 10.388869 6.483677 1.162159 9.104571 20 C 5.632670 7.866821 2.461486 5.389982 6.845264 21 C 6.541740 8.800305 3.730063 4.829264 7.714237 22 C 7.271184 9.521335 4.874779 3.507315 8.332735 23 C 7.203957 9.398852 5.086487 2.591299 8.166270 24 C 6.385358 8.526816 4.249401 3.510221 7.344947 25 C 5.548369 7.721532 2.868950 4.832209 6.643496 26 C 4.044974 4.368518 4.427411 11.350797 4.668554 27 C 4.419158 4.453740 5.180709 11.510861 4.784734 28 C 5.510477 5.039859 6.529204 12.822465 5.643002 29 C 6.206148 5.522485 7.204324 13.916089 6.330063 30 C 5.947333 5.450908 6.687680 13.793953 6.243276 31 C 4.936329 4.896662 5.364095 12.577222 5.464249 32 H 2.099512 2.149667 6.338263 9.651498 1.081660 33 H 3.230749 2.147696 6.167565 12.296286 3.144481 34 H 3.209486 4.968928 1.925720 8.166018 4.332522 35 H 5.074514 6.131028 3.321307 10.944094 6.135302 36 H 6.892885 8.947573 3.348953 7.708740 8.196645 37 H 6.902827 9.127577 4.070182 5.633052 8.105013 38 H 8.099878 10.336943 5.833555 3.487737 9.132274 39 H 6.650799 8.667540 4.890065 3.493631 7.485579 40 H 5.139740 7.196267 2.522056 5.647306 6.207751 41 H 4.199919 4.495678 4.922290 10.698651 4.569507 42 H 7.155141 6.250087 8.277113 14.915840 7.157995 43 H 6.745518 6.136275 7.449195 14.709010 7.019485 44 H 3.253466 3.966487 4.114169 11.013638 4.116545 45 H 2.503002 4.183459 2.793140 9.261079 3.736734 46 H 5.647574 6.937013 2.995380 9.643585 6.659024 47 H 6.638304 7.906705 3.474699 10.545006 7.735878 48 H 6.086606 6.918080 4.182994 11.330927 6.977812 11 12 13 14 15 11 C 0.000000 12 C 2.524107 0.000000 13 C 3.368435 1.552893 0.000000 14 C 4.787854 2.545164 1.564931 0.000000 15 C 5.869587 3.915648 2.559102 1.532861 0.000000 16 C 5.454838 2.982867 2.523258 1.503618 2.480505 17 C 7.238171 4.814115 4.822014 3.913107 4.668676 18 C 6.688028 4.411523 4.275418 3.670131 4.347519 19 C 10.388083 8.997863 8.935710 8.919505 9.265949 20 C 7.401559 5.393802 5.289208 4.933555 5.481039 21 C 8.398665 6.437467 6.534079 6.144738 6.769867 22 C 9.276779 7.518025 7.601181 7.343066 7.886227 23 C 9.269845 7.708113 7.635470 7.542252 7.936284 24 C 8.375280 6.862212 6.604397 6.599050 6.876813 25 C 7.398061 5.662962 5.348602 5.237215 5.566511 26 C 3.292337 2.513726 1.523379 2.533973 2.981835 27 C 3.686724 3.576631 2.531951 3.622768 3.658426 28 C 4.356110 4.717716 3.806555 4.768990 4.645173 29 C 4.684950 5.079175 4.349850 5.120202 5.072762 30 C 4.376279 4.394841 3.848076 4.415615 4.605458 31 C 3.687985 3.112824 2.561822 3.117364 3.584818 32 H 3.128814 4.452174 5.213668 6.622156 7.628730 33 H 1.081093 2.861261 3.566405 4.862322 5.881534 34 H 4.337450 2.644199 1.920767 2.490098 3.107516 35 H 4.910970 2.732052 2.168191 1.093651 2.153477 36 H 8.163935 5.774124 5.881948 4.949355 5.666882 37 H 8.647053 6.589012 6.824706 6.309631 7.045606 38 H 10.119092 8.380097 8.563447 8.274301 8.864798 39 H 8.617575 7.317815 6.946057 7.076064 7.220598 40 H 6.838083 5.171231 4.630369 4.612967 4.795620 41 H 3.957344 3.813658 2.723051 3.866078 3.824066 42 H 5.517552 6.126925 5.433710 6.171377 6.036590 43 H 5.037883 5.077609 4.697318 5.088658 5.313220 44 H 2.735886 1.091316 2.188342 2.818977 4.220920 45 H 3.303987 1.091221 2.176754 2.731204 4.179809 46 H 6.044691 4.224564 2.781028 2.167307 1.092320 47 H 6.827594 4.711229 3.511704 2.171232 1.093001 48 H 5.842162 4.229420 2.823377 2.172948 1.092818 16 17 18 19 20 16 C 0.000000 17 C 2.432373 0.000000 18 C 2.227930 1.370890 0.000000 19 C 7.736015 6.607094 5.696853 0.000000 20 C 3.594979 2.534351 1.469129 4.227835 0.000000 21 C 4.719617 3.027233 2.501678 3.716148 1.402188 22 C 5.975512 4.404030 3.772566 2.451033 2.423203 23 C 6.323108 5.203114 4.267724 1.429144 2.798693 24 C 5.541140 4.940742 3.762389 2.451917 2.423462 25 C 4.158036 3.760935 2.485200 3.717512 1.401641 26 C 3.862570 6.248150 5.756953 10.294638 6.765083 27 C 4.868940 7.234445 6.548900 10.519949 7.364623 28 C 6.123227 8.526929 7.900850 11.852608 8.743149 29 C 6.573725 8.988610 8.549681 12.906501 9.543756 30 C 5.870011 8.221654 7.965609 12.733153 9.096657 31 C 4.529069 6.861146 6.615089 11.495641 7.770773 32 H 6.750442 7.928506 7.040703 8.892035 7.135754 33 H 5.739842 7.663558 7.242816 11.304118 8.102329 34 H 2.437761 4.184257 3.170286 7.102875 3.780952 35 H 2.117954 4.258534 4.329149 9.799280 5.699558 36 H 3.491511 1.080554 2.214060 6.601066 2.937458 37 H 4.825541 2.740507 2.728207 4.581989 2.162235 38 H 6.863736 5.068463 4.647232 2.672333 3.406985 39 H 6.183726 5.879991 4.632251 2.674470 3.407151 40 H 3.778985 4.030916 2.685054 4.592356 2.151322 41 H 4.885389 7.128581 6.267106 9.750734 6.895258 42 H 7.638123 10.055243 9.625632 13.922271 10.613152 43 H 6.515566 8.784030 8.669106 13.630000 9.875346 44 H 3.406147 5.180445 5.044770 9.919598 6.166097 45 H 2.569869 3.954822 3.571713 8.169497 4.520504 46 H 2.765391 4.794736 4.190841 8.579512 5.089695 47 H 2.691638 4.477157 4.395508 9.435585 5.583572 48 H 3.435101 5.702576 5.403764 10.245528 6.529094 21 22 23 24 25 21 C 0.000000 22 C 1.384645 0.000000 23 C 2.410307 1.401813 0.000000 24 C 2.788920 2.426692 1.400768 0.000000 25 C 2.414623 2.788961 2.410310 1.385662 0.000000 26 C 8.038765 9.080296 9.033801 7.924439 6.713213 27 C 8.697065 9.604461 9.358098 8.135643 7.050945 28 C 10.079465 10.986703 10.715093 9.470048 8.410022 29 C 10.844764 11.852019 11.706209 10.514888 9.373001 30 C 10.332892 11.440668 11.457728 10.360502 9.128985 31 C 8.980951 10.112836 10.191907 9.147495 7.884070 32 H 7.910441 8.361953 8.094873 7.331337 6.820812 33 H 9.130204 10.091234 10.136869 9.221576 8.165419 34 H 5.105976 6.000282 5.849656 4.737609 3.547257 35 H 6.798755 8.068943 8.398870 7.543743 6.168911 36 H 2.929268 4.248576 5.269607 5.282715 4.286771 37 H 1.085143 2.133127 3.388784 3.873820 3.402884 38 H 2.147373 1.084653 2.157968 3.408684 3.873579 39 H 3.873659 3.409058 2.157259 1.084750 2.148214 40 H 3.396243 3.873154 3.394110 2.143141 1.084216 41 H 8.244224 9.036642 8.659654 7.386329 6.403466 42 H 11.921342 12.917267 12.742018 11.529796 10.410120 43 H 11.065982 12.226179 12.325786 11.273720 10.009242 44 H 7.133387 8.291483 8.600927 7.820427 6.583668 45 H 5.459682 6.561654 6.861289 6.142020 4.951310 46 H 6.444991 7.432831 7.312756 6.157358 4.926853 47 H 6.778997 7.935469 8.091489 7.128725 5.817025 48 H 7.832787 8.936476 8.938085 7.827431 6.544880 26 27 28 29 30 26 C 0.000000 27 C 1.395030 0.000000 28 C 2.408797 1.386174 0.000000 29 C 2.826595 2.429095 1.386030 0.000000 30 C 2.444153 2.786499 2.382813 1.390673 0.000000 31 C 1.395795 2.380287 2.723701 2.395169 1.384952 32 H 5.643947 5.626920 6.460149 7.235910 7.250997 33 H 3.117416 3.598597 4.007876 4.030875 3.597433 34 H 3.193372 3.608875 4.993804 5.875233 5.632031 35 H 2.767960 4.049953 5.008408 5.062096 4.105026 36 H 7.303318 8.311132 9.598649 10.030354 9.219304 37 H 8.342081 9.141945 10.512114 11.164122 10.527727 38 H 10.059828 10.629258 12.014124 12.850693 12.393642 39 H 8.146974 8.173267 9.452603 10.589522 10.577102 40 H 5.891123 6.113006 7.448784 8.459766 8.307065 41 H 2.146669 1.082875 2.148335 3.405061 3.869295 42 H 3.910554 3.405117 2.147491 1.084176 2.164554 43 H 3.411340 3.870403 3.380844 2.164487 1.084446 44 H 2.734026 3.977572 4.915064 4.972961 4.044097 45 H 3.458948 4.484464 5.709190 6.132342 5.429749 46 H 3.302988 3.639303 4.713032 5.408478 5.186804 47 H 3.993074 4.720927 5.626921 5.935755 5.372860 48 H 2.644983 3.186087 3.914910 4.205846 3.803978 31 32 33 34 35 31 C 0.000000 32 H 6.506326 0.000000 33 H 3.108516 4.160138 0.000000 34 H 4.431317 4.964445 4.914912 0.000000 35 H 2.830696 7.111720 4.786854 3.486173 0.000000 36 H 7.860795 8.733881 8.596736 5.225548 5.201923 37 H 9.151792 8.365707 9.317342 5.631287 6.810122 38 H 11.049461 9.117460 10.939430 7.022179 8.937527 39 H 9.441894 7.386136 9.485314 5.028547 8.083461 40 H 7.121859 6.455958 7.563122 2.769070 5.628106 41 H 3.368673 5.269537 4.143948 3.168937 4.531401 42 H 3.389540 8.021240 4.798085 6.929258 6.069988 43 H 2.135602 8.047101 4.127022 6.552992 4.574283 44 H 2.803879 5.151881 2.703407 3.631738 2.559590 45 H 4.103696 4.583227 3.798004 2.542918 3.008792 46 H 4.214770 7.406842 6.207241 2.694842 3.061131 47 H 4.396607 8.585209 6.810499 3.917803 2.512760 48 H 3.021060 7.877640 5.688728 3.777704 2.474723 36 37 38 39 40 36 H 0.000000 37 H 2.310945 0.000000 38 H 4.709970 2.458269 0.000000 39 H 6.296762 4.958522 4.303739 0.000000 40 H 4.758287 4.299137 4.957783 2.473794 0.000000 41 H 8.205496 8.799616 10.082550 7.322739 5.422019 42 H 11.093134 12.247003 13.921444 11.562510 9.476472 43 H 9.732962 11.177989 13.148435 11.542250 9.228386 44 H 6.074992 7.146017 9.101325 8.332226 6.134671 45 H 4.861232 5.557885 7.379925 6.712349 4.635308 46 H 5.804783 6.878952 8.457995 6.385570 4.048448 47 H 5.365822 6.963017 8.864456 7.549145 5.161372 48 H 6.697838 8.110308 9.925553 8.094857 5.708140 41 42 43 44 45 41 H 0.000000 42 H 4.289913 0.000000 43 H 4.953271 2.523540 0.000000 44 H 4.461497 5.972479 4.525382 0.000000 45 H 4.558998 7.191120 6.081112 1.772804 0.000000 46 H 3.494057 6.362433 6.017972 4.764075 4.416792 47 H 4.902386 6.848831 5.945580 4.909048 4.828366 48 H 3.567388 5.103301 4.494248 4.397972 4.731483 46 47 48 46 H 0.000000 47 H 1.776010 0.000000 48 H 1.774403 1.771588 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299731 0.0723086 0.0654974 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4289182836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= -0.014342 -0.001903 0.000973 Rot= 1.000000 -0.000060 -0.000220 0.000430 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2220 1097. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3163 1479. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73944897 A.U. after 10 cycles NFock= 10 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 -0.000195362 0.000432749 -0.000097660 2 9 -0.000294128 0.000277495 0.000263994 3 9 -0.000795750 0.000249317 0.000405008 4 8 -0.001165640 0.000399505 -0.000031437 5 7 -0.000377361 -0.000896723 0.000713181 6 7 -0.000177579 -0.000412233 0.000166882 7 7 -0.000756775 -0.000216540 -0.000263201 8 7 -0.000297102 0.000413379 0.000496907 9 7 -0.000267528 0.000251671 -0.000283104 10 6 -0.000726111 0.000132117 -0.000482904 11 6 0.001264375 0.000883799 0.000185894 12 6 0.000847880 0.000057948 -0.000181309 13 6 0.000565893 -0.000210659 0.000119222 14 6 0.000354558 -0.000003194 0.000162216 15 6 -0.000090119 -0.000153904 0.000146464 16 6 0.000187743 -0.000325621 -0.000295577 17 6 -0.000002261 -0.000099787 -0.000102081 18 6 0.000227599 -0.000049954 -0.000069020 19 6 0.000451444 -0.000472394 0.000543574 20 6 0.000167629 0.000007480 0.000020195 21 6 0.000324541 -0.000218288 -0.000409275 22 6 0.000111972 0.000032883 -0.000608840 23 6 0.000139970 0.000010774 0.000077649 24 6 -0.000636926 0.000227297 0.000343807 25 6 -0.000305653 0.000100232 0.000154026 26 6 -0.000007213 -0.000032111 -0.000350333 27 6 -0.000110269 0.000027721 0.000154501 28 6 0.000839305 -0.000186769 -0.000554316 29 6 -0.000007404 -0.000051882 0.000035241 30 6 0.000050649 -0.000048649 0.000085165 31 6 0.000322910 0.000082446 -0.000167103 32 1 -0.000086214 -0.000003308 -0.000056610 33 1 0.000085058 -0.000001442 -0.000212906 34 1 0.000614335 -0.000292604 -0.000368952 35 1 -0.000109385 0.000147954 -0.000085871 36 1 0.000075845 -0.000038487 -0.000069519 37 1 -0.000087519 0.000120165 -0.000062613 38 1 0.000201497 -0.000085031 0.000039895 39 1 0.000040074 -0.000014656 0.000180346 40 1 -0.000167222 0.000137491 -0.000071413 41 1 -0.000021700 0.000096741 0.000125762 42 1 0.000103775 -0.000047715 0.000050259 43 1 -0.000073645 -0.000001697 0.000075197 44 1 -0.000252392 0.000151187 -0.000293461 45 1 -0.000035161 -0.000205672 0.000409779 46 1 0.000096633 0.000101081 0.000025628 47 1 -0.000048262 -0.000183581 0.000032068 48 1 0.000020996 -0.000088533 0.000104642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264375 RMS 0.000330381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282060 RMS 0.000243925 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= 6.17D-06 DEPred=-5.71D-05 R=-1.08D-01 Trust test=-1.08D-01 RLast= 1.26D-01 DXMaxT set to 8.25D-02 ITU= -1 -1 1 0 Eigenvalues --- 0.00242 0.00331 0.00445 0.00659 0.00832 Eigenvalues --- 0.01115 0.01175 0.01253 0.01530 0.01585 Eigenvalues --- 0.01700 0.01718 0.01763 0.01776 0.01802 Eigenvalues --- 0.02020 0.02080 0.02084 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 --- 0.02264 0.02269 0.02283 0.02358 0.02475 Eigenvalues --- 0.02524 0.02552 0.02607 0.04194 0.04508 Eigenvalues --- 0.04893 0.05392 0.05429 0.05600 0.05624 Eigenvalues --- 0.05903 0.06469 0.07236 0.09591 0.12642 Eigenvalues --- 0.15484 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 0.16320 0.16609 Eigenvalues --- 0.17607 0.18839 0.19895 0.21920 0.22036 Eigenvalues --- 0.22344 0.22774 0.23229 0.23525 0.23699 Eigenvalues --- 0.23735 0.24347 0.24625 0.24905 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25162 Eigenvalues --- 0.26262 0.27248 0.28037 0.29074 0.29200 Eigenvalues --- 0.30596 0.31255 0.33474 0.33729 0.34421 Eigenvalues --- 0.34480 0.34561 0.34640 0.34663 0.34973 Eigenvalues --- 0.35339 0.35419 0.35420 0.35454 0.35485 Eigenvalues --- 0.35504 0.35655 0.35834 0.35867 0.35930 Eigenvalues --- 0.36003 0.39431 0.41142 0.41730 0.42450 Eigenvalues --- 0.42974 0.43109 0.44960 0.45512 0.46321 Eigenvalues --- 0.46745 0.46806 0.46959 0.47009 0.47668 Eigenvalues --- 0.47855 0.48143 0.48370 0.49237 0.51756 Eigenvalues --- 0.52323 0.54005 0.54415 0.56851 0.59749 Eigenvalues --- 0.63110 0.64383 1.26718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.18946304D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32582 0.22539 0.14566 0.30313 Iteration 1 RMS(Cart)= 0.03081533 RMS(Int)= 0.00008206 Iteration 2 RMS(Cart)= 0.00026327 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28179 0.00004 0.00156 0.00000 0.00156 3.28335 R2 3.23863 0.00015 0.00058 0.00000 0.00058 3.23921 R3 2.55821 0.00045 0.00100 0.00000 0.00100 2.55921 R4 2.53491 -0.00092 -0.00266 0.00000 -0.00266 2.53225 R5 2.64762 -0.00059 -0.00237 0.00000 -0.00237 2.64525 R6 1.84409 -0.00031 -0.00214 0.00000 -0.00214 1.84195 R7 2.54827 -0.00052 -0.00024 0.00000 -0.00024 2.54803 R8 2.54252 0.00076 0.00189 0.00000 0.00189 2.54441 R9 2.72834 -0.00093 -0.00271 0.00000 -0.00271 2.72562 R10 2.49548 -0.00004 -0.00021 0.00000 -0.00021 2.49528 R11 2.56498 -0.00017 -0.00036 0.00000 -0.00036 2.56463 R12 2.49482 -0.00127 -0.00226 0.00000 -0.00226 2.49256 R13 2.46329 -0.00023 -0.00091 0.00000 -0.00091 2.46238 R14 2.60333 -0.00039 -0.00050 0.00000 -0.00050 2.60283 R15 2.19616 -0.00046 -0.00034 0.00000 -0.00034 2.19582 R16 2.04404 -0.00010 -0.00019 0.00000 -0.00019 2.04386 R17 2.04297 0.00011 0.00029 0.00000 0.00029 2.04326 R18 2.93454 -0.00042 0.00004 0.00000 0.00004 2.93458 R19 2.06229 0.00036 0.00065 0.00000 0.00065 2.06294 R20 2.06211 0.00045 0.00066 0.00000 0.00066 2.06277 R21 2.95729 -0.00028 -0.00049 0.00000 -0.00049 2.95681 R22 2.87877 -0.00001 0.00028 0.00000 0.00028 2.87905 R23 2.89669 0.00007 -0.00014 0.00000 -0.00014 2.89655 R24 2.84143 -0.00033 -0.00083 0.00000 -0.00083 2.84059 R25 2.06670 0.00019 0.00056 0.00000 0.00056 2.06726 R26 2.06419 0.00002 -0.00015 0.00000 -0.00015 2.06404 R27 2.06547 0.00015 0.00021 0.00000 0.00021 2.06568 R28 2.06513 -0.00013 0.00001 0.00000 0.00001 2.06513 R29 2.59061 0.00001 0.00005 0.00000 0.00005 2.59066 R30 2.04195 -0.00009 -0.00016 0.00000 -0.00016 2.04179 R31 2.77625 -0.00010 -0.00021 0.00000 -0.00021 2.77604 R32 2.70069 0.00037 0.00054 0.00000 0.00054 2.70123 R33 2.64975 -0.00047 -0.00076 0.00000 -0.00076 2.64899 R34 2.64872 -0.00063 -0.00080 0.00000 -0.00080 2.64792 R35 2.61660 0.00008 -0.00017 0.00000 -0.00017 2.61643 R36 2.05062 0.00009 0.00031 0.00000 0.00031 2.05094 R37 2.64904 -0.00044 -0.00048 0.00000 -0.00048 2.64856 R38 2.04970 0.00001 0.00014 0.00000 0.00014 2.04984 R39 2.64707 -0.00035 -0.00048 0.00000 -0.00048 2.64659 R40 2.61852 0.00015 -0.00013 0.00000 -0.00013 2.61839 R41 2.04988 -0.00003 0.00010 0.00000 0.00010 2.04998 R42 2.04887 0.00005 0.00007 0.00000 0.00007 2.04894 R43 2.63622 -0.00024 -0.00022 0.00000 -0.00022 2.63600 R44 2.63767 -0.00003 -0.00013 0.00000 -0.00013 2.63754 R45 2.61949 0.00004 0.00033 0.00000 0.00032 2.61981 R46 2.04634 -0.00002 -0.00002 0.00000 -0.00002 2.04632 R47 2.61922 -0.00008 0.00024 0.00000 0.00024 2.61946 R48 2.62799 0.00010 -0.00010 0.00000 -0.00010 2.62789 R49 2.04880 -0.00005 -0.00002 0.00000 -0.00002 2.04878 R50 2.61718 -0.00015 -0.00024 0.00000 -0.00024 2.61694 R51 2.04931 0.00002 0.00006 0.00000 0.00006 2.04937 A1 1.56464 -0.00021 -0.00072 0.00000 -0.00072 1.56392 A2 1.85781 0.00128 0.00381 0.00000 0.00381 1.86161 A3 1.91401 0.00013 -0.00048 0.00000 -0.00048 1.91353 A4 2.10638 -0.00023 -0.00253 0.00000 -0.00253 2.10386 A5 2.26195 0.00010 0.00287 0.00000 0.00287 2.26482 A6 1.78673 -0.00059 -0.00031 0.00000 -0.00031 1.78641 A7 1.78421 -0.00019 0.00028 0.00000 0.00028 1.78449 A8 1.96117 0.00016 0.00005 0.00000 0.00005 1.96121 A9 2.01138 0.00058 0.00043 0.00000 0.00043 2.01180 A10 2.12117 -0.00028 -0.00004 0.00000 -0.00004 2.12113 A11 2.15061 -0.00030 -0.00039 0.00000 -0.00039 2.15022 A12 1.92844 0.00006 0.00008 0.00000 0.00009 1.92853 A13 2.14554 0.00009 -0.00000 0.00000 0.00000 2.14554 A14 2.20914 -0.00015 -0.00006 0.00000 -0.00006 2.20908 A15 1.96615 0.00023 -0.00055 0.00000 -0.00055 1.96560 A16 1.90302 0.00005 0.00271 0.00000 0.00271 1.90573 A17 1.85512 -0.00011 -0.00139 0.00000 -0.00139 1.85373 A18 1.92840 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D8 0.00342 0.00003 0.00082 0.00000 0.00082 0.00424 D9 3.10500 0.00004 -0.00227 0.00000 -0.00227 3.10273 D10 -0.00537 -0.00001 -0.00076 0.00000 -0.00076 -0.00613 D11 -3.13530 -0.00010 -0.00377 0.00000 -0.00377 -3.13907 D12 -3.10231 -0.00001 0.00288 0.00000 0.00288 -3.09943 D13 0.05095 -0.00010 -0.00012 0.00000 -0.00012 0.05083 D14 -1.58555 -0.00003 -0.00597 0.00000 -0.00597 -1.59152 D15 2.55020 0.00004 -0.00535 0.00000 -0.00535 2.54485 D16 0.50927 -0.00005 -0.00657 0.00000 -0.00657 0.50269 D17 1.50714 -0.00002 -0.00989 0.00000 -0.00990 1.49724 D18 -0.64030 0.00005 -0.00927 0.00000 -0.00927 -0.64957 D19 -2.68123 -0.00005 -0.01049 0.00000 -0.01050 -2.69172 D20 -0.00049 -0.00005 -0.00066 0.00000 -0.00066 -0.00115 D21 3.13299 0.00000 -0.00039 0.00000 -0.00039 3.13260 D22 -0.00259 0.00004 0.00022 0.00000 0.00023 -0.00237 D23 -3.13591 -0.00001 -0.00005 0.00000 -0.00005 -3.13597 D24 0.00466 -0.00001 0.00033 0.00000 0.00033 0.00498 D25 3.13406 0.00008 0.00347 0.00000 0.00347 3.13753 D26 -0.01109 0.00017 0.00290 0.00000 0.00290 -0.00819 D27 -3.12116 -0.00003 -0.00317 0.00000 -0.00317 -3.12433 D28 0.01499 -0.00005 -0.00169 0.00000 -0.00169 0.01331 D29 3.14133 -0.00006 -0.00223 0.00000 -0.00223 3.13910 D30 0.90688 -0.00014 -0.01164 0.00000 -0.01164 0.89524 D31 3.02701 -0.00024 -0.01250 0.00000 -0.01250 3.01451 D32 -1.14384 0.00006 -0.01155 0.00000 -0.01155 -1.15539 D33 3.04008 -0.00006 -0.00978 0.00000 -0.00978 3.03030 D34 -1.12298 -0.00017 -0.01064 0.00000 -0.01064 -1.13362 D35 0.98936 0.00014 -0.00969 0.00000 -0.00969 0.97967 D36 -1.15444 -0.00009 -0.00989 0.00000 -0.00989 -1.16433 D37 0.96568 -0.00019 -0.01075 0.00000 -0.01075 0.95493 D38 3.07802 0.00011 -0.00980 0.00000 -0.00980 3.06822 D39 -1.06750 0.00047 0.02383 0.00000 0.02383 -1.04367 D40 1.06348 0.00052 0.02222 0.00000 0.02221 1.08570 D41 3.12736 0.00022 0.02190 0.00000 0.02190 -3.13392 D42 3.10064 0.00034 0.02261 0.00000 0.02261 3.12326 D43 -1.05155 0.00039 0.02099 0.00000 0.02099 -1.03056 D44 1.01233 0.00009 0.02068 0.00000 0.02068 1.03300 D45 0.99540 0.00041 0.02259 0.00000 0.02259 1.01799 D46 3.12639 0.00046 0.02097 0.00000 0.02097 -3.13582 D47 -1.09291 0.00017 0.02066 0.00000 0.02066 -1.07226 D48 -0.02330 0.00000 -0.00247 0.00000 -0.00247 -0.02577 D49 3.13324 0.00013 0.00048 0.00000 0.00048 3.13371 D50 2.05815 0.00029 -0.00112 0.00000 -0.00112 2.05703 D51 -1.06850 0.00042 0.00183 0.00000 0.00183 -1.06667 D52 -2.12144 -0.00015 -0.00054 0.00000 -0.00054 -2.12198 D53 1.03509 -0.00002 0.00241 0.00000 0.00241 1.03751 D54 1.00874 -0.00017 -0.00536 0.00000 -0.00536 1.00338 D55 3.10511 -0.00020 -0.00497 0.00000 -0.00497 3.10014 D56 -1.08643 -0.00010 -0.00330 0.00000 -0.00330 -1.08972 D57 -1.13297 -0.00001 -0.00258 0.00000 -0.00258 -1.13555 D58 0.96340 -0.00004 -0.00219 0.00000 -0.00219 0.96121 D59 3.05505 0.00006 -0.00052 0.00000 -0.00052 3.05453 D60 3.08633 0.00004 -0.00401 0.00000 -0.00401 3.08232 D61 -1.10049 0.00001 -0.00362 0.00000 -0.00362 -1.10410 D62 0.99116 0.00011 -0.00195 0.00000 -0.00195 0.98921 D63 2.37264 -0.00017 -0.00529 0.00000 -0.00529 2.36735 D64 -0.80324 0.00006 0.00135 0.00000 0.00135 -0.80189 D65 -1.76074 -0.00003 -0.00760 0.00000 -0.00760 -1.76834 D66 1.34656 0.00020 -0.00096 0.00000 -0.00096 1.34560 D67 0.31153 0.00005 -0.00527 0.00000 -0.00527 0.30626 D68 -2.86435 0.00028 0.00137 0.00000 0.00137 -2.86298 D69 -0.01190 -0.00009 -0.00030 0.00000 -0.00030 -0.01220 D70 -3.13704 -0.00007 0.00029 0.00000 0.00029 -3.13675 D71 3.10251 -0.00001 -0.00118 0.00000 -0.00118 3.10132 D72 -0.02263 0.00001 -0.00059 0.00000 -0.00059 -0.02322 D73 2.86704 0.00003 -0.00188 0.00000 -0.00188 2.86516 D74 -0.27670 0.00003 -0.00249 0.00000 -0.00249 -0.27919 D75 -0.29185 0.00001 -0.00250 0.00000 -0.00250 -0.29435 D76 2.84760 0.00001 -0.00311 0.00000 -0.00311 2.84449 D77 3.12806 -0.00001 -0.00120 0.00000 -0.00120 3.12687 D78 -0.03269 -0.00003 -0.00255 0.00000 -0.00255 -0.03525 D79 -0.01140 -0.00000 -0.00059 0.00000 -0.00059 -0.01200 D80 3.11103 -0.00003 -0.00195 0.00000 -0.00195 3.10907 D81 -3.13130 0.00001 0.00125 0.00000 0.00125 -3.13004 D82 0.00249 0.00003 0.00171 0.00000 0.00171 0.00420 D83 0.00820 0.00001 0.00066 0.00000 0.00066 0.00886 D84 -3.14120 0.00003 0.00112 0.00000 0.00112 -3.14008 D85 0.00653 -0.00001 -0.00005 0.00000 -0.00005 0.00648 D86 3.13852 -0.00001 -0.00037 0.00000 -0.00037 3.13815 D87 -3.11614 0.00002 0.00131 0.00000 0.00131 -3.11483 D88 0.01585 0.00002 0.00099 0.00000 0.00099 0.01685 D89 3.14010 0.00001 0.00069 0.00000 0.00069 3.14079 D90 0.00168 0.00001 0.00064 0.00000 0.00064 0.00232 D91 0.00806 0.00002 0.00099 0.00000 0.00099 0.00905 D92 -3.13036 0.00002 0.00094 0.00000 0.00094 -3.12942 D93 3.13994 -0.00001 -0.00062 0.00000 -0.00062 3.13932 D94 0.00169 -0.00002 -0.00104 0.00000 -0.00104 0.00065 D95 -0.00483 -0.00001 -0.00057 0.00000 -0.00057 -0.00540 D96 3.14010 -0.00002 -0.00098 0.00000 -0.00098 3.13912 D97 -0.00018 -0.00000 -0.00009 0.00000 -0.00009 -0.00026 D98 -3.13392 -0.00002 -0.00053 0.00000 -0.00053 -3.13445 D99 3.13806 0.00001 0.00033 0.00000 0.00033 3.13838 D100 0.00432 -0.00000 -0.00012 0.00000 -0.00012 0.00420 D101 -3.12578 0.00004 0.00140 0.00000 0.00140 -3.12438 D102 0.01294 0.00002 -0.00071 0.00000 -0.00071 0.01223 D103 0.00168 -0.00009 -0.00139 0.00000 -0.00139 0.00029 D104 3.14040 -0.00011 -0.00350 0.00000 -0.00350 3.13690 D105 -0.01374 0.00004 -0.00148 0.00000 -0.00148 -0.01522 D106 3.12521 -0.00004 -0.00181 0.00000 -0.00181 3.12340 D107 -3.14085 0.00017 0.00138 0.00000 0.00138 -3.13946 D108 -0.00190 0.00009 0.00105 0.00000 0.00105 -0.00084 D109 3.14103 0.00004 0.00075 0.00000 0.00075 -3.14140 D110 -0.00050 0.00003 0.00088 0.00000 0.00088 0.00038 D111 0.00234 0.00005 0.00288 0.00000 0.00288 0.00522 D112 -3.13920 0.00005 0.00302 0.00000 0.00302 -3.13618 D113 3.14107 0.00003 0.00019 0.00000 0.00019 3.14126 D114 -0.00048 -0.00002 -0.00046 0.00000 -0.00046 -0.00094 D115 -0.00058 0.00004 0.00006 0.00000 0.00005 -0.00052 D116 3.14106 -0.00001 -0.00059 0.00000 -0.00059 3.14047 D117 0.00040 -0.00004 -0.00042 0.00000 -0.00042 -0.00002 D118 -3.14002 -0.00006 -0.00031 0.00000 -0.00031 -3.14034 D119 -3.14123 0.00001 0.00024 0.00000 0.00024 -3.14099 D120 0.00152 -0.00001 0.00035 0.00000 0.00034 0.00187 D121 3.13986 -0.00010 -0.00047 0.00000 -0.00047 3.13938 D122 0.00086 -0.00002 -0.00015 0.00000 -0.00015 0.00071 D123 -0.00288 -0.00008 -0.00057 0.00000 -0.00057 -0.00345 D124 3.14132 -0.00001 -0.00025 0.00000 -0.00025 3.14107 Item Value Threshold Converged? Maximum Force 0.001282 0.000002 NO RMS Force 0.000244 0.000001 NO Maximum Displacement 0.131635 0.000006 NO RMS Displacement 0.030856 0.000004 NO Predicted change in Energy=-5.766076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964363 7.957683 6.679040 2 9 0 -2.030252 10.791222 2.799103 3 9 0 2.363805 9.415238 -0.057323 4 8 0 1.082470 8.432417 4.448373 5 7 0 1.119043 11.185743 5.101154 6 7 0 2.092547 10.912441 5.993156 7 7 0 2.749042 12.553018 4.581496 8 7 0 -0.482645 7.382857 6.489356 9 7 0 3.757923 4.226949 11.990765 10 6 0 3.044309 11.756925 5.640217 11 6 0 1.529569 12.160313 4.267736 12 6 0 -0.111544 10.433429 5.105739 13 6 0 -0.057984 9.194994 4.170349 14 6 0 -1.349530 8.334671 4.370250 15 6 0 -1.353510 7.111599 3.446389 16 6 0 -1.467378 7.885849 5.800010 17 6 0 -2.184226 7.268075 8.040663 18 6 0 -0.861671 7.033275 7.766557 19 6 0 2.978278 4.707973 11.275950 20 6 0 0.125866 6.446383 8.682169 21 6 0 -0.111253 6.380319 10.062174 22 6 0 0.818113 5.809617 10.915153 23 6 0 2.015876 5.297049 10.398430 24 6 0 2.268205 5.367012 9.022610 25 6 0 1.329677 5.936926 8.177485 26 6 0 0.052758 9.654232 2.721911 27 6 0 1.172173 9.316983 1.961023 28 6 0 1.277358 9.754693 0.649802 29 6 0 0.299376 10.529976 0.046542 30 6 0 -0.822252 10.873581 0.793337 31 6 0 -0.924930 10.434430 2.102666 32 1 0 3.984680 11.803953 6.172445 33 1 0 0.913511 12.548265 3.468325 34 1 0 0.942107 8.028879 5.324463 35 1 0 -2.213980 8.962890 4.136187 36 1 0 -2.735036 7.054048 8.945217 37 1 0 -1.023027 6.795692 10.479340 38 1 0 0.628974 5.764988 11.982332 39 1 0 3.196636 4.972028 8.624108 40 1 0 1.519766 5.986286 7.111166 41 1 0 1.956576 8.716512 2.404578 42 1 0 0.417819 10.854202 -0.981206 43 1 0 -1.619867 11.476937 0.373971 44 1 0 -0.934982 11.090664 4.819888 45 1 0 -0.265889 10.107937 6.136155 46 1 0 -0.463846 6.503834 3.625597 47 1 0 -2.240238 6.498311 3.626621 48 1 0 -1.357413 7.421713 2.398498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894427 0.000000 3 F 8.711627 5.418509 0.000000 4 O 4.645224 4.239468 4.786341 0.000000 5 N 5.439145 3.920860 5.594105 2.829888 0.000000 6 N 5.896896 5.216717 6.238869 3.091461 1.348358 7 N 7.626257 5.396526 5.613618 4.446857 2.190065 8 N 2.554472 5.256424 7.422389 2.777908 4.353670 9 N 9.344621 12.691702 13.191602 9.040558 10.141757 10 C 7.184535 5.895394 6.197463 4.040007 2.079300 11 C 6.608473 4.087006 5.190137 3.758955 1.346442 12 C 4.091843 3.021593 5.815606 2.421125 1.442338 13 C 4.033796 2.884111 4.877169 1.399806 2.492964 14 C 2.842591 2.994416 5.878766 2.435216 3.841442 15 C 3.709548 3.796917 5.603676 2.946613 5.044840 16 C 1.737475 4.214672 7.164171 2.937241 4.250561 17 C 1.714116 6.317454 9.532696 4.993150 5.907658 18 C 2.541365 6.337456 8.791505 4.092387 5.317010 19 C 8.185792 11.573600 12.287352 8.005084 9.140369 20 C 3.980712 7.624757 9.497431 4.773306 6.022590 21 C 4.698288 8.711533 10.850847 6.095149 7.015514 22 C 6.071735 9.939810 11.652678 6.983424 7.924384 23 C 6.761333 10.213073 11.242923 6.790063 7.971333 24 C 6.291555 9.307568 9.941955 5.632612 7.110275 25 C 4.976704 7.986257 8.998897 4.493869 6.087549 26 C 5.257392 2.374370 3.622458 2.352405 3.023787 27 C 6.420149 3.623711 2.345925 2.641480 3.654519 28 C 7.587698 4.078501 1.340009 4.026853 4.678409 29 C 7.826795 3.615523 2.348467 4.938533 5.162460 30 C 6.908879 2.342892 3.605738 4.790255 4.735331 31 C 5.588986 1.354275 4.064491 3.679681 3.705837 32 H 7.958620 6.970255 6.866091 4.771007 3.121173 33 H 6.813226 3.492964 4.934511 4.234294 2.136549 34 H 4.135270 4.779424 5.736449 0.974719 3.169694 35 H 2.835422 2.272520 6.224650 3.353423 4.120835 36 H 2.450450 7.227580 10.612217 6.057628 6.833860 37 H 4.422815 8.715779 11.373387 6.594281 7.265390 38 H 6.770886 10.801213 12.699892 8.005084 8.773560 39 H 7.117256 9.752643 9.787899 5.820717 7.438941 40 H 4.917372 7.367761 7.991079 3.642148 5.588834 41 H 6.562202 4.511637 2.591334 2.240953 3.751011 42 H 8.860494 4.504194 2.590568 5.982235 6.131619 43 H 7.344843 2.553407 4.506247 5.759555 5.471077 44 H 4.170180 2.317941 6.121784 3.357740 2.075372 45 H 3.492861 3.836113 6.764192 2.733871 2.037382 46 H 4.205922 4.638794 5.480492 2.605280 5.157817 47 H 3.459970 4.376981 6.578535 3.931466 5.952397 48 H 4.603541 3.459304 4.883920 3.343133 5.254056 6 7 8 9 10 6 N 0.000000 7 N 2.261694 0.000000 8 N 4.397249 6.388607 0.000000 9 N 9.134583 11.191003 7.629396 0.000000 10 C 1.320443 1.357143 5.682685 9.876196 0.000000 11 C 2.202544 1.319006 5.639919 11.293760 2.083474 12 C 2.423836 3.598672 3.370178 10.044738 3.463627 13 C 3.301066 4.395994 2.973546 10.020057 4.283483 14 C 4.596370 5.885352 2.479526 10.051453 5.712307 15 C 5.727803 6.908577 3.176734 10.366018 6.762599 16 C 4.676605 6.406672 1.303034 8.889138 5.946939 17 C 5.980342 8.014587 2.305451 7.756345 7.297225 18 C 5.188477 7.324577 1.377357 6.860033 6.487748 19 C 8.196820 10.315668 6.484171 1.161977 9.025163 20 C 5.571741 7.809453 2.460833 5.391154 6.780312 21 C 6.477173 8.736208 3.729349 4.829802 7.643243 22 C 7.203406 9.450776 4.873883 3.507743 8.255385 23 C 7.137574 9.328631 5.086656 2.591404 8.088774 24 C 6.321411 8.461287 4.248316 3.511260 7.271445 25 C 5.487169 7.662794 2.867928 4.833374 6.576479 26 C 4.055228 4.373896 4.431641 11.362012 4.678376 27 C 4.432908 4.452563 5.194716 11.540810 4.795277 28 C 5.527780 5.045265 6.543975 12.857940 5.659973 29 C 6.222858 5.537090 7.212889 13.941096 6.350532 30 C 5.961181 5.470356 6.689179 13.803555 6.262814 31 C 4.946673 4.912340 5.361974 12.579207 5.478879 32 H 2.099310 2.149191 6.293132 9.555902 1.081562 33 H 3.231225 2.146706 6.144698 12.246100 3.143825 34 H 3.175782 4.927966 1.950446 8.174538 4.291536 35 H 5.078904 6.141572 3.321360 10.944732 6.141526 36 H 6.848900 8.908190 3.348527 7.708850 8.151130 37 H 6.839611 9.064209 4.068998 5.633855 8.035806 38 H 8.031722 10.263743 5.833179 3.486539 9.053153 39 H 6.590101 8.603166 4.889415 3.493504 7.413612 40 H 5.083801 7.143691 2.519267 5.649346 6.147210 41 H 4.209333 4.481713 4.941037 10.737598 4.571283 42 H 7.172854 6.266118 8.286759 14.944860 7.180293 43 H 6.758395 6.160242 7.446657 14.711657 7.040332 44 H 3.251808 3.970811 4.091401 10.979773 4.117232 45 H 2.495977 4.181530 2.756410 9.222448 3.731291 46 H 5.619279 6.915853 2.995689 9.642799 6.630295 47 H 6.622542 7.903428 3.473731 10.540205 7.722307 48 H 6.083500 6.925225 4.183521 11.330700 6.976959 11 12 13 14 15 11 C 0.000000 12 C 2.525397 0.000000 13 C 3.364955 1.552914 0.000000 14 C 4.789077 2.545258 1.564675 0.000000 15 C 5.871649 3.915415 2.557937 1.532788 0.000000 16 C 5.440643 2.968243 2.521121 1.503178 2.480315 17 C 7.208415 4.788451 4.818014 3.912324 4.671395 18 C 6.651790 4.382202 4.272197 3.669679 4.348781 19 C 10.332047 8.966569 8.935425 8.920289 9.265195 20 C 7.355719 5.361320 5.286321 4.933059 5.481283 21 C 8.347223 6.402652 6.529842 6.144170 6.771011 22 C 9.220936 7.482860 7.597415 7.342366 7.886289 23 C 9.215547 7.675995 7.634388 7.542683 7.935757 24 C 8.324863 6.831813 6.603715 6.598444 6.874202 25 C 7.352322 5.633053 5.347687 5.236637 5.564407 26 C 3.294084 2.513320 1.523527 2.534694 2.994568 27 C 3.678747 3.575418 2.531657 3.623299 3.667302 28 C 4.352019 4.716472 3.806659 4.770611 4.661363 29 C 4.689334 5.076775 4.349214 5.121787 5.096694 30 C 4.388415 4.392681 3.847852 4.417962 4.633943 31 C 3.700104 3.111277 2.561856 3.119489 3.609775 32 H 3.127695 4.449185 5.211352 6.613442 7.612216 33 H 1.081246 2.864331 3.561048 4.867154 5.890433 34 H 4.304710 2.634366 1.921455 2.501126 3.104581 35 H 4.924935 2.742764 2.168723 1.093947 2.154880 36 H 8.132628 5.748437 5.877894 4.948732 5.670013 37 H 8.595286 6.552826 6.818455 6.308411 7.047795 38 H 10.061126 8.344474 8.559436 8.274149 8.865999 39 H 8.569045 7.290396 6.947084 7.076037 7.217366 40 H 6.797337 5.143927 4.629634 4.610898 4.790890 41 H 3.938713 3.810668 2.721276 3.865230 3.823321 42 H 5.522075 6.124392 5.433036 6.173301 6.062036 43 H 5.054439 5.074798 4.696724 5.090890 5.344798 44 H 2.742815 1.091659 2.187371 2.823034 4.230204 45 H 3.305587 1.091570 2.177403 2.727117 4.170827 46 H 6.031733 4.213864 2.775576 2.165850 1.092243 47 H 6.832331 4.712142 3.511406 2.172226 1.093112 48 H 5.855172 4.236953 2.823561 2.172868 1.092822 16 17 18 19 20 16 C 0.000000 17 C 2.432292 0.000000 18 C 2.227347 1.370918 0.000000 19 C 7.736193 6.608528 5.698077 0.000000 20 C 3.594069 2.534409 1.469019 4.229187 0.000000 21 C 4.719294 3.028503 2.501866 3.716879 1.401786 22 C 5.974856 4.404978 3.772621 2.451552 2.422993 23 C 6.323007 5.204312 4.268666 1.429430 2.799761 24 C 5.539339 4.939878 3.761679 2.452769 2.422924 25 C 4.156225 3.760079 2.484522 3.718696 1.401219 26 C 3.861694 6.243955 5.757956 10.305131 6.769070 27 C 4.873725 7.240544 6.561713 10.548595 7.383015 28 C 6.127871 8.531745 7.913897 11.886023 8.762977 29 C 6.573828 8.984111 8.554156 12.929495 9.554051 30 C 5.865961 8.208434 7.960861 12.741426 9.095751 31 C 4.523259 6.846273 6.606930 11.496804 7.765214 32 H 6.724223 7.881613 6.984818 8.798382 7.063477 33 H 5.730926 7.640855 7.213958 11.255774 8.064584 34 H 2.460127 4.210763 3.195101 7.112989 3.800623 35 H 2.117956 4.256551 4.328019 9.800004 5.698565 36 H 3.491587 1.080471 2.213406 6.601389 2.936530 37 H 4.825145 2.742020 2.727943 4.582968 2.161433 38 H 6.863953 5.070514 4.647938 2.671232 3.407124 39 H 6.182145 5.879278 4.631845 2.673887 3.406864 40 H 3.774983 4.028213 2.682716 4.594211 2.150046 41 H 4.893100 7.142106 6.287021 9.788438 6.921932 42 H 7.638716 10.051124 9.631197 13.948834 10.625203 43 H 6.508538 8.764200 8.658598 13.631396 9.868141 44 H 3.393365 5.152300 5.015041 9.886004 6.132858 45 H 2.548381 3.920713 3.530824 8.130297 4.476900 46 H 2.764980 4.799644 4.193581 8.579116 5.091167 47 H 2.691875 4.481009 4.396101 9.431355 5.582088 48 H 3.434792 5.704494 5.404878 10.245573 6.529618 21 22 23 24 25 21 C 0.000000 22 C 1.384556 0.000000 23 C 2.410647 1.401558 0.000000 24 C 2.787347 2.424951 1.400516 0.000000 25 C 2.413489 2.787963 2.410998 1.385595 0.000000 26 C 8.038959 9.082734 9.042556 7.936452 6.724000 27 C 8.712051 9.623067 9.384112 8.165144 7.077711 28 C 10.094919 11.006906 10.744848 9.504601 8.440622 29 C 10.849016 11.860758 11.725676 10.540507 9.395204 30 C 10.325031 11.436157 11.463442 10.372761 9.139311 31 C 8.969485 10.103813 10.191209 9.152075 7.887599 32 H 7.830865 8.273601 8.004682 7.245960 6.744718 33 H 9.086943 10.043591 10.090674 9.179089 8.127680 34 H 5.125741 6.016337 5.861827 4.745562 3.558962 35 H 6.797680 8.067906 8.399153 7.543040 6.168149 36 H 2.930144 4.249014 5.269728 5.280577 4.284772 37 H 1.085308 2.133558 3.389308 3.872389 3.401652 38 H 2.147923 1.084728 2.156665 3.406672 3.872649 39 H 3.872137 3.407025 2.155935 1.084805 2.148496 40 H 3.394692 3.872189 3.395185 2.144128 1.084254 41 H 8.268766 9.065100 8.694707 7.423922 6.437822 42 H 11.926936 12.927933 12.764477 11.558959 10.435167 43 H 11.050462 12.213876 12.324748 11.280392 10.014308 44 H 7.095593 8.253184 8.567010 7.789960 6.554628 45 H 5.415965 6.518393 6.820417 6.101609 4.910214 46 H 6.447410 7.433908 7.312771 6.155016 4.925220 47 H 6.779590 7.934136 8.087950 7.121980 5.811179 48 H 7.833859 8.936732 8.938243 7.825967 6.543832 26 27 28 29 30 26 C 0.000000 27 C 1.394912 0.000000 28 C 2.409019 1.386346 0.000000 29 C 2.825836 2.428654 1.386158 0.000000 30 C 2.443737 2.786435 2.383458 1.390617 0.000000 31 C 1.395725 2.380460 2.724505 2.394932 1.384824 32 H 5.655749 5.641923 6.482951 7.261623 7.273719 33 H 3.110218 3.574919 3.985034 4.019857 3.601805 34 H 3.194682 3.608999 4.994325 5.875801 5.633507 35 H 2.759752 4.040143 4.997127 5.049546 4.094178 36 H 7.298102 8.316618 9.602433 10.023780 9.203300 37 H 8.337042 9.150822 10.519852 11.159610 10.511334 38 H 10.060499 10.646050 12.031807 12.856003 12.385370 39 H 8.163512 8.208154 9.494581 10.623537 10.597206 40 H 5.905209 6.143153 7.483908 8.487837 8.323800 41 H 2.145820 1.082864 2.149046 3.405187 3.869229 42 H 3.909767 3.404233 2.146605 1.084167 2.164984 43 H 3.410682 3.870351 3.381733 2.165049 1.084479 44 H 2.727724 3.969781 4.906006 4.962141 4.033974 45 H 3.458966 4.486130 5.710207 6.130336 5.425998 46 H 3.317911 3.655294 4.738695 5.440768 5.219659 47 H 4.004518 4.729025 5.642602 5.959943 5.401960 48 H 2.660323 3.190962 3.929727 4.235321 3.844259 31 32 33 34 35 31 C 0.000000 32 H 6.522497 0.000000 33 H 3.116598 4.159128 0.000000 34 H 4.433112 4.922144 4.885787 0.000000 35 H 2.821753 7.116275 4.804389 3.499324 0.000000 36 H 7.843723 8.683573 8.572903 5.251813 5.200188 37 H 9.133385 8.289098 9.273436 5.652898 6.808136 38 H 11.037487 9.026884 10.889542 7.039210 8.937056 39 H 9.452743 7.301155 9.444264 5.031391 8.083513 40 H 7.130750 6.387663 7.529767 2.774559 5.625969 41 H 3.368304 5.276582 4.111188 3.166657 4.522468 42 H 3.389609 8.049799 4.786845 6.929560 6.057321 43 H 2.134981 8.070947 4.140141 6.554402 4.563734 44 H 2.795361 5.151821 2.714452 3.626650 2.575016 45 H 4.099996 4.576584 3.803091 2.537830 3.017625 46 H 4.240460 7.373403 6.201370 2.681159 3.061148 47 H 4.421030 8.566251 6.824451 3.918243 2.516843 48 H 3.057944 7.873033 5.708165 3.770639 2.475579 36 37 38 39 40 36 H 0.000000 37 H 2.313278 0.000000 38 H 4.711932 2.459765 0.000000 39 H 6.294652 4.957135 4.301086 0.000000 40 H 4.754702 4.297154 4.956888 2.475805 0.000000 41 H 8.219184 8.818694 10.109767 7.364881 5.458654 42 H 11.086729 12.243025 13.928317 11.601029 9.507754 43 H 9.709367 11.152971 13.131553 11.557565 9.240905 44 H 6.045891 7.105205 9.061423 8.305424 6.109862 45 H 4.828432 5.514298 7.337559 6.675070 4.596435 46 H 5.810284 6.882707 8.460211 6.382058 4.043731 47 H 5.370394 6.966333 8.864990 7.540823 5.151878 48 H 6.700190 8.111949 9.926749 8.093117 5.705072 41 42 43 44 45 41 H 0.000000 42 H 4.289642 0.000000 43 H 4.953206 2.525167 0.000000 44 H 4.453250 5.961433 4.514915 0.000000 45 H 4.560711 7.188964 6.075374 1.773695 0.000000 46 H 3.499325 6.397318 6.053198 4.763120 4.396777 47 H 4.901740 6.875400 5.979240 4.921106 4.819254 48 H 3.557958 5.133793 4.540091 4.416195 4.730465 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.773904 1.772099 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2313584 0.0724681 0.0654836 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9166068920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= -0.000342 0.002378 -0.002007 Rot= 1.000000 -0.000024 -0.000024 -0.000104 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2866 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1505. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73950273 A.U. after 10 cycles NFock= 10 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 0.000103686 0.000099725 -0.000019612 2 9 0.000066880 0.000125622 0.000032062 3 9 0.000102505 -0.000036238 -0.000059794 4 8 0.000129486 0.000279587 0.000035085 5 7 0.000320749 -0.000039810 0.000149201 6 7 -0.000044632 -0.000158076 0.000053864 7 7 0.000091550 0.000093617 -0.000058210 8 7 0.000124705 0.000101114 0.000050669 9 7 0.000000136 0.000044601 -0.000037768 10 6 -0.000261317 0.000062205 -0.000146488 11 6 -0.000132619 -0.000028415 0.000113563 12 6 0.000017786 -0.000116625 -0.000157323 13 6 -0.000197991 -0.000008671 -0.000066913 14 6 0.000163481 0.000079794 0.000094185 15 6 0.000006076 -0.000022854 0.000047651 16 6 -0.000335080 -0.000041558 -0.000047506 17 6 0.000016063 -0.000055242 -0.000070581 18 6 0.000079831 -0.000006298 -0.000000327 19 6 0.000024480 -0.000099252 0.000102387 20 6 0.000078028 -0.000020762 -0.000019382 21 6 0.000006110 -0.000008929 -0.000111791 22 6 0.000101185 -0.000040397 -0.000031552 23 6 -0.000040298 0.000057112 -0.000039737 24 6 -0.000007233 -0.000012571 0.000100333 25 6 -0.000152368 0.000078841 0.000018396 26 6 -0.000067266 -0.000108159 -0.000071017 27 6 0.000037763 0.000032838 0.000056364 28 6 -0.000207776 0.000098844 0.000115336 29 6 0.000128040 -0.000061449 -0.000076638 30 6 -0.000028330 -0.000015255 0.000069567 31 6 -0.000016404 0.000061279 -0.000009520 32 1 -0.000019803 -0.000007565 -0.000007430 33 1 0.000032695 0.000009506 -0.000039829 34 1 -0.000043976 -0.000311059 0.000058634 35 1 0.000031781 -0.000012754 0.000003189 36 1 -0.000022006 0.000014839 -0.000031258 37 1 -0.000006225 -0.000000536 -0.000007442 38 1 0.000019531 -0.000006466 -0.000010425 39 1 -0.000014865 0.000008056 0.000021466 40 1 -0.000003629 0.000007075 -0.000006774 41 1 0.000001931 -0.000002241 -0.000013402 42 1 -0.000015598 0.000006003 0.000019121 43 1 0.000001655 -0.000000514 -0.000006889 44 1 -0.000024717 0.000089647 -0.000103537 45 1 -0.000041892 -0.000042761 0.000071076 46 1 0.000013208 -0.000021803 -0.000006995 47 1 -0.000009870 -0.000038051 0.000012955 48 1 -0.000005442 -0.000025992 0.000033035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335080 RMS 0.000088104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267826 RMS 0.000069370 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.38D-05 DEPred=-5.77D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 1.3870D-01 2.7569D-01 Trust test= 9.32D-01 RLast= 9.19D-02 DXMaxT set to 1.39D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00548 0.00694 0.00863 Eigenvalues --- 0.01124 0.01175 0.01274 0.01518 0.01653 Eigenvalues --- 0.01701 0.01717 0.01756 0.01801 0.01867 Eigenvalues --- 0.02016 0.02080 0.02084 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 --- 0.02264 0.02269 0.02281 0.02358 0.02478 Eigenvalues --- 0.02525 0.02540 0.02565 0.04200 0.04506 Eigenvalues --- 0.04912 0.05395 0.05438 0.05600 0.05631 Eigenvalues --- 0.05904 0.06557 0.07209 0.09583 0.12715 Eigenvalues --- 0.15652 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16042 0.16343 0.16613 Eigenvalues --- 0.17536 0.18799 0.19857 0.21917 0.22017 Eigenvalues --- 0.22357 0.22841 0.23208 0.23516 0.23715 Eigenvalues --- 0.23747 0.24285 0.24629 0.24849 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25120 Eigenvalues --- 0.26104 0.26445 0.27438 0.29172 0.29213 Eigenvalues --- 0.30657 0.30809 0.33444 0.33819 0.34427 Eigenvalues --- 0.34486 0.34544 0.34584 0.34664 0.35093 Eigenvalues --- 0.35336 0.35415 0.35420 0.35453 0.35485 Eigenvalues --- 0.35501 0.35656 0.35830 0.35853 0.35942 Eigenvalues --- 0.35996 0.39403 0.41066 0.41729 0.42442 Eigenvalues --- 0.42949 0.43124 0.45265 0.45514 0.45917 Eigenvalues --- 0.46743 0.46779 0.46988 0.47009 0.47644 Eigenvalues --- 0.47818 0.48134 0.48199 0.49198 0.51992 Eigenvalues --- 0.52252 0.53991 0.54414 0.57017 0.59367 Eigenvalues --- 0.62744 0.63775 1.26695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.49279425D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.63902 -0.46482 -0.25779 -0.63837 Iteration 1 RMS(Cart)= 0.01009801 RMS(Int)= 0.00004026 Iteration 2 RMS(Cart)= 0.00006207 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28335 -0.00015 -0.00003 -0.00135 -0.00138 3.28197 R2 3.23921 0.00001 -0.00003 -0.00003 -0.00006 3.23915 R3 2.55921 -0.00000 -0.00004 -0.00033 -0.00037 2.55884 R4 2.53225 0.00012 0.00010 0.00116 0.00126 2.53351 R5 2.64525 0.00011 0.00009 0.00099 0.00108 2.64633 R6 1.84195 0.00019 0.00005 0.00143 0.00149 1.84344 R7 2.54803 -0.00016 0.00004 -0.00059 -0.00055 2.54748 R8 2.54441 -0.00003 -0.00009 -0.00052 -0.00061 2.54379 R9 2.72562 -0.00004 0.00010 0.00079 0.00089 2.72652 R10 2.49528 0.00002 0.00001 0.00007 0.00008 2.49536 R11 2.56463 -0.00002 0.00001 0.00009 0.00011 2.56474 R12 2.49256 -0.00007 0.00012 0.00027 0.00039 2.49295 R13 2.46238 0.00006 0.00002 0.00057 0.00059 2.46297 R14 2.60283 -0.00009 0.00002 0.00002 0.00003 2.60286 R15 2.19582 -0.00004 0.00001 0.00007 0.00008 2.19590 R16 2.04386 -0.00002 0.00002 -0.00011 -0.00010 2.04376 R17 2.04326 0.00001 -0.00001 -0.00008 -0.00009 2.04317 R18 2.93458 -0.00019 -0.00001 -0.00067 -0.00067 2.93391 R19 2.06294 0.00010 -0.00003 0.00011 0.00008 2.06301 R20 2.06277 0.00009 -0.00002 -0.00007 -0.00009 2.06268 R21 2.95681 -0.00018 -0.00004 -0.00010 -0.00014 2.95667 R22 2.87905 -0.00002 0.00003 -0.00074 -0.00071 2.87833 R23 2.89655 0.00003 0.00000 0.00015 0.00016 2.89671 R24 2.84059 -0.00017 -0.00000 0.00013 0.00013 2.84072 R25 2.06726 -0.00003 -0.00003 -0.00021 -0.00024 2.06702 R26 2.06404 0.00002 0.00001 0.00007 0.00008 2.06412 R27 2.06568 0.00003 -0.00001 0.00009 0.00007 2.06575 R28 2.06513 -0.00004 0.00000 -0.00012 -0.00011 2.06502 R29 2.59066 0.00004 0.00001 -0.00004 -0.00003 2.59062 R30 2.04179 -0.00002 0.00001 -0.00005 -0.00004 2.04176 R31 2.77604 -0.00001 0.00000 0.00013 0.00013 2.77618 R32 2.70123 0.00008 -0.00003 0.00010 0.00007 2.70130 R33 2.64899 -0.00008 0.00004 -0.00001 0.00002 2.64902 R34 2.64792 -0.00014 0.00004 -0.00017 -0.00012 2.64780 R35 2.61643 0.00006 -0.00000 0.00026 0.00026 2.61669 R36 2.05094 0.00000 -0.00001 -0.00010 -0.00011 2.05082 R37 2.64856 -0.00011 0.00003 -0.00023 -0.00020 2.64836 R38 2.04984 -0.00001 -0.00000 -0.00011 -0.00012 2.04972 R39 2.64659 -0.00007 0.00003 -0.00010 -0.00007 2.64652 R40 2.61839 0.00008 -0.00000 0.00030 0.00029 2.61869 R41 2.04998 -0.00002 -0.00000 -0.00014 -0.00014 2.04984 R42 2.04894 0.00001 -0.00000 -0.00003 -0.00003 2.04892 R43 2.63600 -0.00005 0.00002 -0.00018 -0.00015 2.63585 R44 2.63754 0.00004 0.00001 0.00009 0.00009 2.63763 R45 2.61981 -0.00004 -0.00001 -0.00027 -0.00028 2.61953 R46 2.04632 -0.00000 -0.00000 0.00004 0.00004 2.04635 R47 2.61946 -0.00008 -0.00001 -0.00027 -0.00028 2.61918 R48 2.62789 0.00005 -0.00000 0.00022 0.00021 2.62810 R49 2.04878 -0.00002 0.00000 -0.00007 -0.00007 2.04871 R50 2.61694 -0.00002 0.00001 0.00004 0.00005 2.61699 R51 2.04937 0.00000 -0.00000 -0.00002 -0.00002 2.04935 A1 1.56392 -0.00006 0.00001 0.00009 0.00010 1.56402 A2 1.86161 0.00018 -0.00014 -0.00102 -0.00116 1.86046 A3 1.91353 0.00014 -0.00003 0.00133 0.00130 1.91483 A4 2.10386 0.00009 0.00013 0.00092 0.00104 2.10490 A5 2.26482 -0.00023 -0.00009 -0.00211 -0.00221 2.26262 A6 1.78641 -0.00020 0.00012 -0.00201 -0.00189 1.78452 A7 1.78449 -0.00015 0.00007 -0.00171 -0.00163 1.78286 A8 1.96121 -0.00002 -0.00004 0.00035 0.00031 1.96152 A9 2.01180 0.00020 -0.00014 0.00216 0.00203 2.01383 A10 2.12113 -0.00011 0.00007 -0.00123 -0.00117 2.11996 A11 2.15022 -0.00009 0.00007 -0.00093 -0.00086 2.14937 A12 1.92853 0.00002 -0.00002 0.00022 0.00020 1.92873 A13 2.14554 0.00003 -0.00002 0.00042 0.00040 2.14594 A14 2.20908 -0.00005 0.00004 -0.00066 -0.00062 2.20846 A15 1.96560 0.00011 -0.00003 0.00126 0.00123 1.96683 A16 1.90573 -0.00008 -0.00009 -0.00178 -0.00187 1.90386 A17 1.85373 0.00000 0.00011 0.00019 0.00030 1.85403 A18 1.92668 -0.00002 0.00004 0.00060 0.00065 1.92733 A19 1.91312 -0.00006 0.00002 -0.00072 -0.00071 1.91241 A20 1.89658 0.00004 -0.00004 0.00041 0.00036 1.89694 A21 1.92082 0.00010 -0.00005 -0.00064 -0.00069 1.92012 A22 1.92580 -0.00007 -0.00009 0.00137 0.00128 1.92708 A23 1.86902 -0.00004 0.00011 -0.00040 -0.00030 1.86872 A24 1.91035 -0.00015 -0.00005 -0.00063 -0.00068 1.90967 A25 1.91216 -0.00008 0.00001 0.00015 0.00016 1.91233 A26 1.92538 0.00023 0.00008 0.00015 0.00023 1.92561 A27 1.94323 0.00015 0.00002 0.00100 0.00102 1.94425 A28 1.92880 -0.00020 -0.00013 0.00054 0.00041 1.92921 A29 1.88513 0.00003 0.00007 -0.00039 -0.00032 1.88480 A30 1.91223 -0.00000 0.00001 -0.00065 -0.00065 1.91159 A31 1.90415 -0.00002 -0.00001 -0.00031 -0.00032 1.90383 A32 1.88917 0.00005 0.00005 -0.00022 -0.00017 1.88900 A33 1.92090 0.00001 0.00007 0.00072 0.00079 1.92169 A34 1.92881 0.00001 -0.00007 -0.00026 -0.00032 1.92848 A35 1.93000 0.00002 0.00002 -0.00004 -0.00002 1.92997 A36 1.89811 -0.00002 -0.00002 -0.00036 -0.00038 1.89773 A37 1.89456 -0.00001 0.00004 0.00011 0.00014 1.89471 A38 1.89064 -0.00001 -0.00003 -0.00019 -0.00022 1.89042 A39 1.98169 0.00008 0.00002 -0.00007 -0.00005 1.98164 A40 2.13698 0.00016 0.00009 0.00129 0.00137 2.13835 A41 2.16422 -0.00024 -0.00009 -0.00125 -0.00135 2.16287 A42 1.92746 0.00006 -0.00001 0.00038 0.00036 1.92782 A43 2.10912 -0.00007 -0.00003 -0.00077 -0.00081 2.10832 A44 2.24627 0.00001 0.00005 0.00044 0.00049 2.24676 A45 1.99041 -0.00006 0.00003 -0.00076 -0.00074 1.98967 A46 2.08790 -0.00001 -0.00001 0.00045 0.00044 2.08835 A47 2.20475 0.00007 -0.00002 0.00031 0.00029 2.20504 A48 2.11614 0.00002 -0.00003 -0.00026 -0.00029 2.11585 A49 2.09243 0.00001 -0.00000 0.00034 0.00034 2.09277 A50 2.07461 -0.00003 0.00004 -0.00008 -0.00004 2.07457 A51 2.10875 0.00003 -0.00002 0.00008 0.00006 2.10881 A52 2.09725 -0.00002 0.00005 0.00013 0.00017 2.09743 A53 2.07700 -0.00000 -0.00002 -0.00020 -0.00023 2.07678 A54 2.09122 0.00002 -0.00004 -0.00016 -0.00020 2.09102 A55 2.10136 0.00001 -0.00004 -0.00018 -0.00023 2.10113 A56 2.09056 -0.00003 0.00008 0.00035 0.00043 2.09099 A57 2.09412 0.00002 -0.00003 -0.00008 -0.00012 2.09400 A58 2.09711 0.00004 -0.00005 -0.00018 -0.00023 2.09688 A59 2.09195 -0.00006 0.00009 0.00026 0.00035 2.09230 A60 2.09173 0.00004 -0.00006 -0.00022 -0.00028 2.09145 A61 2.09080 -0.00003 0.00008 0.00036 0.00044 2.09124 A62 2.10065 -0.00000 -0.00002 -0.00014 -0.00016 2.10049 A63 2.10805 0.00001 0.00000 0.00013 0.00013 2.10818 A64 2.08092 -0.00001 0.00006 0.00049 0.00054 2.08146 A65 2.09419 0.00000 -0.00006 -0.00061 -0.00067 2.09352 A66 2.09907 -0.00008 0.00005 -0.00045 -0.00041 2.09866 A67 2.14050 0.00007 -0.00000 0.00031 0.00030 2.14080 A68 2.04348 0.00001 -0.00003 0.00011 0.00008 2.04355 A69 2.09494 -0.00001 -0.00000 -0.00027 -0.00027 2.09466 A70 2.08512 0.00002 0.00005 0.00053 0.00058 2.08570 A71 2.10312 -0.00001 -0.00004 -0.00026 -0.00030 2.10282 A72 2.07218 -0.00003 -0.00004 -0.00056 -0.00059 2.07159 A73 2.07608 -0.00002 0.00000 -0.00003 -0.00003 2.07605 A74 2.13492 0.00005 0.00004 0.00059 0.00062 2.13555 A75 2.06411 -0.00003 -0.00003 -0.00042 -0.00045 2.06365 A76 2.09756 0.00003 0.00006 0.00078 0.00084 2.09840 A77 2.12152 -0.00000 -0.00003 -0.00035 -0.00038 2.12113 A78 2.08196 0.00001 0.00000 0.00010 0.00011 2.08207 A79 2.12119 -0.00001 -0.00004 -0.00041 -0.00045 2.12073 A80 2.08004 0.00000 0.00003 0.00031 0.00034 2.08038 A81 2.08384 0.00003 -0.00002 -0.00004 -0.00006 2.08378 A82 2.05238 -0.00000 -0.00000 0.00014 0.00013 2.05252 A83 2.14696 -0.00003 0.00003 -0.00011 -0.00008 2.14688 A84 3.13957 0.00005 0.00008 0.00199 0.00207 3.14163 A85 3.14472 -0.00006 -0.00010 -0.00150 -0.00159 3.14313 D1 0.00111 -0.00007 -0.00003 -0.00151 -0.00154 -0.00043 D2 3.11770 -0.00002 0.00007 -0.00299 -0.00293 3.11477 D3 0.00623 0.00006 0.00002 0.00174 0.00176 0.00800 D4 -3.10985 0.00002 -0.00005 -0.00010 -0.00015 -3.11000 D5 1.21376 0.00011 0.00094 0.01715 0.01810 1.23185 D6 -0.89627 0.00027 0.00110 0.01746 0.01857 -0.87770 D7 -2.99221 0.00005 0.00099 0.01675 0.01773 -2.97447 D8 0.00424 0.00001 -0.00002 -0.00005 -0.00007 0.00418 D9 3.10273 0.00002 0.00003 0.00288 0.00292 3.10565 D10 -0.00613 -0.00001 0.00004 0.00009 0.00013 -0.00600 D11 -3.13907 -0.00001 0.00012 0.00124 0.00136 -3.13771 D12 -3.09943 -0.00003 -0.00003 -0.00330 -0.00332 -3.10275 D13 0.05083 -0.00004 0.00005 -0.00215 -0.00209 0.04873 D14 -1.59152 0.00001 0.00015 0.00393 0.00407 -1.58745 D15 2.54485 0.00002 0.00018 0.00357 0.00376 2.54860 D16 0.50269 0.00001 0.00022 0.00389 0.00411 0.50680 D17 1.49724 0.00003 0.00021 0.00763 0.00784 1.50509 D18 -0.64957 0.00004 0.00025 0.00728 0.00753 -0.64204 D19 -2.69172 0.00003 0.00028 0.00759 0.00788 -2.68384 D20 -0.00115 -0.00002 -0.00001 -0.00001 -0.00002 -0.00117 D21 3.13260 0.00000 0.00001 0.00035 0.00036 3.13296 D22 -0.00237 0.00002 0.00003 0.00007 0.00010 -0.00227 D23 -3.13597 -0.00001 0.00001 -0.00030 -0.00029 -3.13625 D24 0.00498 -0.00001 -0.00004 -0.00010 -0.00014 0.00484 D25 3.13753 0.00000 -0.00012 -0.00130 -0.00142 3.13611 D26 -0.00819 0.00006 0.00002 0.00084 0.00086 -0.00733 D27 -3.12433 -0.00000 -0.00006 0.00229 0.00222 -3.12210 D28 0.01331 -0.00001 -0.00001 0.00055 0.00054 0.01385 D29 3.13910 -0.00002 0.00003 0.00028 0.00031 3.13941 D30 0.89524 0.00004 0.00109 -0.00586 -0.00477 0.89047 D31 3.01451 -0.00007 0.00091 -0.00497 -0.00406 3.01045 D32 -1.15539 0.00008 0.00099 -0.00509 -0.00410 -1.15948 D33 3.03030 0.00001 0.00099 -0.00683 -0.00585 3.02445 D34 -1.13362 -0.00011 0.00080 -0.00594 -0.00514 -1.13876 D35 0.97967 0.00004 0.00088 -0.00606 -0.00518 0.97449 D36 -1.16433 0.00001 0.00097 -0.00641 -0.00544 -1.16978 D37 0.95493 -0.00011 0.00079 -0.00552 -0.00473 0.95020 D38 3.06822 0.00004 0.00086 -0.00563 -0.00477 3.06345 D39 -1.04367 0.00006 -0.00078 0.00284 0.00205 -1.04162 D40 1.08570 0.00003 -0.00086 0.00307 0.00221 1.08791 D41 -3.13392 -0.00002 -0.00083 0.00287 0.00204 -3.13188 D42 3.12326 0.00008 -0.00062 0.00316 0.00254 3.12580 D43 -1.03056 0.00004 -0.00070 0.00340 0.00270 -1.02786 D44 1.03300 -0.00001 -0.00067 0.00320 0.00253 1.03553 D45 1.01799 0.00012 -0.00065 0.00328 0.00263 1.02062 D46 -3.13582 0.00008 -0.00073 0.00351 0.00279 -3.13304 D47 -1.07226 0.00004 -0.00070 0.00332 0.00262 -1.06964 D48 -0.02577 0.00005 0.00059 0.01291 0.01349 -0.01227 D49 3.13371 0.00012 0.00055 0.01519 0.01574 -3.13373 D50 2.05703 0.00011 0.00059 0.01199 0.01258 2.06961 D51 -1.06667 0.00018 0.00055 0.01428 0.01483 -1.05184 D52 -2.12198 0.00003 0.00058 0.01141 0.01199 -2.10998 D53 1.03751 0.00009 0.00055 0.01369 0.01424 1.05175 D54 1.00338 -0.00009 0.00008 0.00009 0.00017 1.00356 D55 3.10014 -0.00010 0.00006 -0.00005 0.00000 3.10015 D56 -1.08972 -0.00009 -0.00001 -0.00048 -0.00050 -1.09022 D57 -1.13555 0.00006 0.00023 -0.00081 -0.00058 -1.13613 D58 0.96121 0.00005 0.00021 -0.00096 -0.00075 0.96046 D59 3.05453 0.00006 0.00014 -0.00139 -0.00125 3.05328 D60 3.08232 0.00002 0.00018 0.00002 0.00019 3.08251 D61 -1.10410 0.00001 0.00015 -0.00013 0.00002 -1.10408 D62 0.98921 0.00002 0.00008 -0.00056 -0.00047 0.98874 D63 2.36735 -0.00005 0.00039 0.00127 0.00165 2.36900 D64 -0.80189 0.00002 0.00049 -0.00034 0.00015 -0.80174 D65 -1.76834 0.00001 0.00033 0.00245 0.00277 -1.76557 D66 1.34560 0.00007 0.00043 0.00084 0.00127 1.34687 D67 0.30626 0.00001 0.00035 0.00157 0.00192 0.30817 D68 -2.86298 0.00007 0.00045 -0.00004 0.00041 -2.86257 D69 -0.01220 -0.00004 -0.00001 -0.00167 -0.00168 -0.01389 D70 -3.13675 -0.00004 -0.00005 -0.00138 -0.00144 -3.13818 D71 3.10132 0.00001 0.00007 0.00033 0.00040 3.10172 D72 -0.02322 0.00001 0.00003 0.00062 0.00065 -0.02257 D73 2.86516 0.00002 0.00005 0.00222 0.00227 2.86743 D74 -0.27919 0.00002 0.00008 0.00243 0.00251 -0.27669 D75 -0.29435 0.00001 0.00009 0.00191 0.00200 -0.29235 D76 2.84449 0.00002 0.00012 0.00211 0.00224 2.84672 D77 3.12687 0.00000 0.00004 0.00061 0.00065 3.12752 D78 -0.03525 0.00000 0.00010 0.00091 0.00101 -0.03423 D79 -0.01200 0.00000 0.00001 0.00041 0.00042 -0.01158 D80 3.10907 0.00000 0.00008 0.00070 0.00078 3.10985 D81 -3.13004 -0.00000 -0.00005 -0.00054 -0.00058 -3.13063 D82 0.00420 0.00000 -0.00006 -0.00062 -0.00069 0.00352 D83 0.00886 -0.00000 -0.00002 -0.00033 -0.00035 0.00851 D84 -3.14008 0.00000 -0.00004 -0.00042 -0.00045 -3.14054 D85 0.00648 -0.00000 0.00001 -0.00014 -0.00014 0.00634 D86 3.13815 -0.00000 0.00003 -0.00008 -0.00006 3.13809 D87 -3.11483 -0.00000 -0.00006 -0.00044 -0.00050 -3.11532 D88 0.01685 -0.00000 -0.00004 -0.00038 -0.00042 0.01643 D89 3.14079 0.00000 -0.00002 -0.00028 -0.00030 3.14049 D90 0.00232 0.00000 -0.00002 -0.00020 -0.00022 0.00210 D91 0.00905 0.00000 -0.00004 -0.00034 -0.00037 0.00868 D92 -3.12942 0.00000 -0.00004 -0.00025 -0.00029 -3.12971 D93 3.13932 0.00000 0.00001 0.00035 0.00036 3.13968 D94 0.00065 -0.00000 0.00004 0.00031 0.00035 0.00100 D95 -0.00540 -0.00000 0.00002 0.00027 0.00028 -0.00512 D96 3.13912 -0.00000 0.00004 0.00023 0.00027 3.13939 D97 -0.00026 -0.00000 0.00000 0.00000 0.00001 -0.00026 D98 -3.13445 -0.00000 0.00002 0.00008 0.00010 -3.13435 D99 3.13838 0.00000 -0.00002 0.00004 0.00002 3.13840 D100 0.00420 -0.00000 -0.00000 0.00012 0.00012 0.00432 D101 -3.12438 0.00001 -0.00004 0.00060 0.00055 -3.12383 D102 0.01223 0.00003 0.00008 0.00181 0.00189 0.01412 D103 0.00029 -0.00005 -0.00001 -0.00156 -0.00157 -0.00128 D104 3.13690 -0.00003 0.00012 -0.00035 -0.00023 3.13667 D105 -0.01522 0.00006 0.00010 0.00171 0.00181 -0.01342 D106 3.12340 -0.00002 0.00004 -0.00044 -0.00040 3.12299 D107 -3.13946 0.00012 0.00006 0.00393 0.00399 -3.13547 D108 -0.00084 0.00005 0.00000 0.00178 0.00178 0.00094 D109 -3.14140 0.00002 -0.00001 0.00052 0.00051 -3.14090 D110 0.00038 0.00002 0.00000 0.00025 0.00026 0.00063 D111 0.00522 -0.00000 -0.00014 -0.00071 -0.00085 0.00438 D112 -3.13618 -0.00000 -0.00013 -0.00097 -0.00110 -3.13728 D113 3.14126 0.00002 0.00002 0.00068 0.00069 -3.14123 D114 -0.00094 -0.00001 0.00002 -0.00022 -0.00020 -0.00113 D115 -0.00052 0.00002 0.00000 0.00094 0.00094 0.00042 D116 3.14047 -0.00001 0.00001 0.00005 0.00006 3.14052 D117 -0.00002 -0.00002 -0.00001 -0.00075 -0.00076 -0.00077 D118 -3.14034 -0.00004 -0.00002 -0.00149 -0.00152 3.14133 D119 -3.14099 0.00000 -0.00001 0.00015 0.00014 -3.14085 D120 0.00187 -0.00001 -0.00003 -0.00059 -0.00062 0.00125 D121 3.13938 -0.00008 -0.00005 -0.00274 -0.00279 3.13659 D122 0.00071 -0.00001 0.00000 -0.00062 -0.00062 0.00009 D123 -0.00345 -0.00007 -0.00004 -0.00202 -0.00205 -0.00550 D124 3.14107 0.00001 0.00002 0.00010 0.00012 3.14118 Item Value Threshold Converged? Maximum Force 0.000268 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 0.053817 0.000006 NO RMS Displacement 0.010101 0.000004 NO Predicted change in Energy=-1.225104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965052 7.954728 6.676306 2 9 0 -2.013971 10.819701 2.809042 3 9 0 2.349567 9.391569 -0.068680 4 8 0 1.084376 8.431559 4.444523 5 7 0 1.119810 11.181604 5.104583 6 7 0 2.092412 10.904133 5.995845 7 7 0 2.746661 12.556131 4.594036 8 7 0 -0.482723 7.384023 6.488116 9 7 0 3.763680 4.239992 11.992110 10 6 0 3.041758 11.753463 5.647902 11 6 0 1.528087 12.162114 4.277574 12 6 0 -0.111845 10.430121 5.103748 13 6 0 -0.057880 9.192835 4.167454 14 6 0 -1.349080 8.332239 4.367830 15 6 0 -1.353270 7.107260 3.446362 16 6 0 -1.468270 7.885412 5.798174 17 6 0 -2.185001 7.264155 8.037452 18 6 0 -0.861534 7.032768 7.764942 19 6 0 2.981172 4.717682 11.278116 20 6 0 0.126600 6.447799 8.681251 21 6 0 -0.113157 6.378282 10.060643 22 6 0 0.816947 5.810159 10.914758 23 6 0 2.017838 5.303726 10.399531 24 6 0 2.272838 5.376690 9.024397 25 6 0 1.333461 5.944085 8.178268 26 6 0 0.051905 9.653078 2.719661 27 6 0 1.164363 9.304196 1.953979 28 6 0 1.269425 9.743276 0.643364 29 6 0 0.298863 10.531298 0.044984 30 6 0 -0.815195 10.887771 0.797271 31 6 0 -0.918037 10.447504 2.106239 32 1 0 3.981677 11.798926 6.180960 33 1 0 0.911254 12.554515 3.480999 34 1 0 0.936922 8.014139 5.313792 35 1 0 -2.213366 8.959889 4.132224 36 1 0 -2.736765 7.048961 8.941123 37 1 0 -1.027689 6.788527 10.476692 38 1 0 0.625503 5.763024 11.981355 39 1 0 3.203547 4.986259 8.626930 40 1 0 1.525972 5.995475 7.112494 41 1 0 1.943058 8.692689 2.392535 42 1 0 0.416760 10.856267 -0.982556 43 1 0 -1.606238 11.502653 0.382247 44 1 0 -0.932467 11.090146 4.816075 45 1 0 -0.270388 10.103174 6.133014 46 1 0 -0.464081 6.498966 3.626395 47 1 0 -2.240302 6.494753 3.627985 48 1 0 -1.357507 7.415292 2.397921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905951 0.000000 3 F 8.706579 5.418608 0.000000 4 O 4.648235 4.240021 4.784489 0.000000 5 N 5.437751 3.901419 5.610632 2.828371 0.000000 6 N 5.894061 5.198580 6.255593 3.088099 1.348070 7 N 7.624462 5.372617 5.649165 4.449454 2.190120 8 N 2.554031 5.261577 7.419144 2.780181 4.347862 9 N 9.345205 12.688679 13.190949 9.039578 10.129860 10 C 7.181209 5.872941 6.223904 4.039122 2.077523 11 C 6.606384 4.062615 5.219260 3.760557 1.346118 12 C 4.091613 3.005917 5.821611 2.420697 1.442810 13 C 4.034711 2.884141 4.876488 1.400378 2.494067 14 C 2.843052 3.009878 5.872375 2.436689 3.841498 15 C 3.707908 3.824254 5.593263 2.948256 5.046395 16 C 1.736743 4.224068 7.159914 2.940518 4.247836 17 C 1.714085 6.325142 9.528776 4.996078 5.905074 18 C 2.541638 6.342706 8.788672 4.094919 5.311881 19 C 8.186128 11.572005 12.287958 8.005542 9.130140 20 C 3.981074 7.627478 9.495718 4.775197 6.015641 21 C 4.698108 8.713496 10.851180 6.098429 7.011038 22 C 6.071833 9.940435 11.653812 6.986215 7.918477 23 C 6.761612 10.212590 11.242951 6.790936 7.961933 24 C 6.292480 9.307725 9.940282 5.632044 7.098693 25 C 4.977528 7.987836 8.996097 4.493375 6.076577 26 C 5.257515 2.374203 3.622497 2.352287 3.027320 27 C 6.416658 3.623492 2.345952 2.640209 3.667827 28 C 7.584596 4.077934 1.340675 4.025376 4.689739 29 C 7.827278 3.615576 2.348891 4.937800 5.166856 30 C 6.912864 2.342845 3.606135 4.789968 4.731123 31 C 5.593721 1.354081 4.064789 3.679845 3.698890 32 H 7.954889 6.948130 6.893269 4.769562 3.119287 33 H 6.811297 3.466706 4.967212 4.237583 2.136446 34 H 4.133445 4.780452 5.732704 0.975506 3.179631 35 H 2.836853 2.291172 6.217258 3.354365 4.122083 36 H 2.449883 7.234869 10.608258 6.060702 6.831614 37 H 4.422254 8.718714 11.374821 6.599048 7.264326 38 H 6.770465 10.801303 12.702051 8.008464 8.769000 39 H 7.118171 9.751891 9.785177 5.818378 7.425039 40 H 4.919169 7.370485 7.986302 3.639723 5.576075 41 H 6.556281 4.511734 2.590610 2.239683 3.771955 42 H 8.860798 4.503999 2.591573 5.981480 6.136235 43 H 7.351825 2.553822 4.506485 5.759610 5.462131 44 H 4.174052 2.295861 6.125173 3.357646 2.074474 45 H 3.488868 3.821294 6.769901 2.735084 2.037973 46 H 4.204290 4.662507 5.471503 2.608058 5.159540 47 H 3.456740 4.407614 6.566869 3.933374 5.952921 48 H 4.602148 3.491413 4.871569 3.344274 5.258158 6 7 8 9 10 6 N 0.000000 7 N 2.263229 0.000000 8 N 4.389171 6.384917 0.000000 9 N 9.119161 11.176940 7.629602 0.000000 10 C 1.320486 1.357200 5.676261 9.860142 0.000000 11 C 2.203051 1.319212 5.635602 11.281487 2.082305 12 C 2.424721 3.598719 3.366413 10.039269 3.463026 13 C 3.300804 4.399907 2.972838 10.017995 4.284425 14 C 4.594447 5.887914 2.478972 10.050694 5.711639 15 C 5.726153 6.914968 3.175960 10.365048 6.763893 16 C 4.672280 6.405560 1.303347 8.889726 5.943463 17 C 5.976107 8.011455 2.304898 7.757041 7.292657 18 C 5.181020 7.319922 1.377375 6.860113 6.480935 19 C 8.183181 10.304038 6.484754 1.162022 9.011392 20 C 5.561900 7.802677 2.461225 5.391155 6.771220 21 C 6.470738 8.730875 3.729751 4.830395 7.636645 22 C 7.195213 9.443699 4.874561 3.508468 8.246964 23 C 7.124786 9.318387 5.087201 2.591486 8.076230 24 C 6.305340 8.449674 4.249144 3.510272 7.256390 25 C 5.471842 7.652647 2.868547 4.832731 6.562766 26 C 4.057362 4.382089 4.431218 11.360330 4.682460 27 C 4.444969 4.477572 5.192144 11.539787 4.813375 28 C 5.538407 5.069733 6.541959 12.856962 5.676919 29 C 6.226441 5.548472 7.213194 13.939846 6.356874 30 C 5.956477 5.466778 6.691227 13.801576 6.257326 31 C 4.939670 4.905654 5.364258 12.577047 5.470729 32 H 2.098629 2.148709 6.286222 9.537005 1.081510 33 H 3.231616 2.146525 6.141654 12.235466 3.142642 34 H 3.186286 4.941952 1.947171 8.175248 4.304010 35 H 5.078671 6.143948 3.320950 10.944420 6.141471 36 H 6.845288 8.904720 3.348165 7.710681 8.146716 37 H 6.837488 9.061822 4.069440 5.634602 8.032945 38 H 8.025532 10.257588 5.833651 3.488251 9.046341 39 H 6.571033 8.589293 4.890030 3.492148 7.395664 40 H 5.065835 7.132666 2.520471 5.647983 6.131644 41 H 4.230442 4.518692 4.936680 10.737459 4.601401 42 H 7.176920 6.278244 8.287128 14.943859 7.187388 43 H 6.749128 6.147903 7.450305 14.709561 7.028079 44 H 3.252130 3.966660 4.090640 10.976060 4.114169 45 H 2.498634 4.181870 2.750448 9.218438 3.732171 46 H 5.617423 6.923470 2.995517 9.641686 6.632279 47 H 6.619803 7.908435 3.472785 10.539940 7.722321 48 H 6.084324 6.935080 4.182812 11.329499 6.981091 11 12 13 14 15 11 C 0.000000 12 C 2.524230 0.000000 13 C 3.368090 1.552558 0.000000 14 C 4.791052 2.544295 1.564600 0.000000 15 C 5.877472 3.915287 2.558834 1.532871 0.000000 16 C 5.438801 2.966085 2.521468 1.503245 2.479872 17 C 7.205116 4.788312 4.818851 3.912249 4.668458 18 C 6.646970 4.380182 4.272431 3.669700 4.347124 19 C 10.321754 8.962228 8.934447 8.920098 9.264655 20 C 7.349145 5.358570 5.286173 4.932986 5.479870 21 C 8.342079 6.402204 6.531037 6.144394 6.768900 22 C 9.214405 7.481613 7.598285 7.342672 7.884748 23 C 9.206286 7.672079 7.633647 7.542510 7.934965 24 C 8.314383 6.826080 6.601902 6.598271 6.874446 25 C 7.342831 5.627264 5.345731 5.236291 5.564390 26 C 3.301737 2.512864 1.523149 2.534529 2.997299 27 C 3.701227 3.580148 2.530959 3.617841 3.659537 28 C 4.373233 4.719608 3.805777 4.766471 4.656598 29 C 4.699508 5.076417 4.348966 5.122359 5.101269 30 C 4.384910 4.387470 3.847658 4.423197 4.647523 31 C 3.692980 3.104079 2.561771 3.126489 3.625270 32 H 3.126481 4.448700 5.211903 6.612286 7.612583 33 H 1.081200 2.862358 3.565295 4.870646 5.899309 34 H 4.316123 2.642158 1.921730 2.494361 3.091069 35 H 4.926849 2.742597 2.168323 1.093822 2.154624 36 H 8.129083 5.748730 5.878821 4.948483 5.666556 37 H 8.592816 6.555037 6.821122 6.309084 7.045079 38 H 10.055410 8.344277 8.560822 8.274396 8.863895 39 H 8.556691 7.282876 6.943999 7.075446 7.218139 40 H 6.787062 5.136496 4.626550 4.610810 4.792351 41 H 3.970200 3.819945 2.721074 3.856149 3.806562 42 H 5.532563 6.124061 5.432761 6.173778 6.066578 43 H 5.043060 5.067160 4.696857 5.099268 5.363979 44 H 2.737412 1.091700 2.187555 2.824985 4.232797 45 H 3.303998 1.091521 2.176535 2.723172 4.167282 46 H 6.038543 4.214335 2.777530 2.166526 1.092287 47 H 6.836790 4.711192 3.511928 2.172096 1.093150 48 H 5.864475 4.238204 2.824878 2.172879 1.092762 16 17 18 19 20 16 C 0.000000 17 C 2.431878 0.000000 18 C 2.227848 1.370899 0.000000 19 C 7.737041 6.608764 5.698105 0.000000 20 C 3.594785 2.534643 1.469089 4.229136 0.000000 21 C 4.719790 3.028302 2.501733 3.716814 1.401799 22 C 5.975644 4.405075 3.772720 2.451408 2.423162 23 C 6.323808 5.204475 4.268657 1.429465 2.799673 24 C 5.540586 4.940538 3.762062 2.452606 2.423089 25 C 4.157318 3.760583 2.484768 3.718612 1.401154 26 C 3.861712 6.244165 5.758060 10.304654 6.769044 27 C 4.870476 7.238000 6.559797 10.548764 7.381880 28 C 6.125251 8.529457 7.912314 11.886321 8.762069 29 C 6.574394 8.984616 8.554763 12.929662 9.554566 30 C 5.869387 8.211406 7.963143 12.740899 9.097114 31 C 4.527411 6.849685 6.609427 11.495999 7.766575 32 H 6.720419 7.876460 6.977246 8.782142 7.053200 33 H 5.729917 7.637798 7.210037 11.247023 8.059174 34 H 2.456857 4.210368 3.194631 7.114685 3.801292 35 H 2.117796 4.257596 4.328728 9.800169 5.699096 36 H 3.490968 1.080451 2.213629 6.602363 2.937309 37 H 4.825536 2.741439 2.727792 4.582755 2.161501 38 H 6.864412 5.070178 4.647760 2.671415 3.407127 39 H 6.183271 5.879860 4.632075 2.674017 3.406854 40 H 3.776875 4.029444 2.683627 4.593775 2.150311 41 H 4.887457 7.137693 6.283616 9.789377 6.920043 42 H 7.639215 10.051515 9.631817 13.949283 10.625815 43 H 6.514272 8.769379 8.662485 13.630852 9.870550 44 H 3.394396 5.155998 5.016290 9.883463 6.132911 45 H 2.542736 3.918246 3.527043 8.127006 4.473575 46 H 2.765366 4.796300 4.191715 8.578552 5.089507 47 H 2.690666 4.476431 4.393731 9.431133 5.580316 48 H 3.434385 5.701920 5.403445 10.244954 6.528311 21 22 23 24 25 21 C 0.000000 22 C 1.384691 0.000000 23 C 2.410530 1.401453 0.000000 24 C 2.787466 2.425073 1.400479 0.000000 25 C 2.413415 2.788028 2.410901 1.385749 0.000000 26 C 8.039997 9.083663 9.042243 7.935348 6.722753 27 C 8.712694 9.624165 9.384004 8.163629 7.075359 28 C 10.095537 11.007983 10.744884 9.503454 8.438764 29 C 10.850379 11.862105 11.725998 10.540228 9.394850 30 C 10.326588 11.437202 11.463466 10.372732 9.139796 31 C 8.971006 10.104709 10.191001 9.151816 7.887937 32 H 7.823234 8.263757 7.990033 7.228443 6.729149 33 H 9.082235 10.037729 10.082884 9.170842 8.120368 34 H 5.129453 6.020194 5.863400 4.744407 3.556345 35 H 6.798657 8.068852 8.399391 7.543123 6.168106 36 H 2.930265 4.249557 5.270583 5.282002 4.285958 37 H 1.085249 2.133492 3.389074 3.872457 3.401598 38 H 2.147859 1.084667 2.156784 3.406841 3.872656 39 H 3.872182 3.407173 2.156109 1.084729 2.148477 40 H 3.394830 3.872244 3.394858 2.143847 1.084240 41 H 8.269485 9.066719 8.694979 7.422008 6.434371 42 H 11.928345 12.929401 12.765033 11.558974 10.435064 43 H 11.052594 12.215159 12.325040 11.281021 10.015860 44 H 7.097776 8.254250 8.565158 7.786369 6.551390 45 H 5.415331 6.517464 6.817172 6.096535 4.904428 46 H 6.444940 7.432073 7.311901 6.155376 4.925301 47 H 6.776238 7.931740 8.087283 7.123185 5.812064 48 H 7.832056 8.935391 8.937417 7.825949 6.543559 26 27 28 29 30 26 C 0.000000 27 C 1.394830 0.000000 28 C 2.408631 1.386197 0.000000 29 C 2.825978 2.428812 1.386012 0.000000 30 C 2.443750 2.786456 2.383107 1.390731 0.000000 31 C 1.395774 2.380488 2.724139 2.395128 1.384850 32 H 5.659360 5.659355 6.499767 7.267751 7.268032 33 H 3.120328 3.600059 4.010427 4.034183 3.600147 34 H 3.193571 3.606151 4.991330 5.873972 5.632641 35 H 2.758133 4.033901 4.991561 5.048380 4.097990 36 H 7.298267 8.314149 9.600089 10.024120 9.206043 37 H 8.339227 9.152613 10.521484 11.161926 10.513808 38 H 10.061835 10.647937 12.033582 12.857686 12.386380 39 H 8.161366 8.205555 9.492491 10.622356 10.596307 40 H 5.903213 6.139110 7.480740 8.487000 8.324522 41 H 2.146117 1.082884 2.148747 3.405122 3.869266 42 H 3.909884 3.404566 2.146951 1.084132 2.164830 43 H 3.410846 3.870373 3.381276 2.164875 1.084469 44 H 2.725638 3.972141 4.906517 4.959011 4.025605 45 H 3.457953 4.490124 5.712864 6.129555 5.420569 46 H 3.322173 3.649400 4.735934 5.446860 5.233435 47 H 4.006779 4.720912 5.637291 5.964808 5.416870 48 H 2.664141 3.181960 3.924125 4.241387 3.861903 31 32 33 34 35 31 C 0.000000 32 H 6.514359 0.000000 33 H 3.110589 4.157908 0.000000 34 H 4.432892 4.934280 4.896407 0.000000 35 H 2.827630 7.115898 4.807149 3.494977 0.000000 36 H 7.846879 8.678602 8.569254 5.252149 5.201068 37 H 9.135897 8.285600 9.270698 5.658388 6.809767 38 H 11.038333 9.018903 10.884028 7.044210 8.938009 39 H 9.451564 7.280158 9.434708 5.028174 8.083012 40 H 7.131362 6.370109 7.522409 2.767185 5.626048 41 H 3.368561 5.306302 4.142834 3.163303 4.513732 42 H 3.389605 8.056872 4.801239 6.927644 6.055971 43 H 2.135208 8.058390 4.128734 6.554200 4.571278 44 H 2.785032 5.149183 2.706679 3.633752 2.578052 45 H 4.093034 4.577983 3.799807 2.548095 3.014205 46 H 4.255338 7.374289 6.211469 2.665683 3.061372 47 H 4.437154 8.565334 6.831882 3.904514 2.516322 48 H 3.077746 7.876199 5.721184 3.758367 2.475092 36 37 38 39 40 36 H 0.000000 37 H 2.312301 0.000000 38 H 4.711846 2.459413 0.000000 39 H 6.296091 4.957131 4.301377 0.000000 40 H 4.756537 4.297435 4.956883 2.475135 0.000000 41 H 8.215022 8.820701 10.112585 7.361667 5.452241 42 H 11.086916 12.245297 13.930100 11.600233 9.507233 43 H 9.714311 11.155964 13.132530 11.557346 9.243159 44 H 6.050016 7.110245 9.063485 8.299800 6.105173 45 H 4.826666 5.516151 7.337753 6.668633 4.589061 46 H 5.806368 6.879539 8.457787 6.383191 4.045577 47 H 5.364985 6.961431 8.861550 7.543243 5.155182 48 H 6.697017 8.109756 9.924945 8.093452 5.705920 41 42 43 44 45 41 H 0.000000 42 H 4.289742 0.000000 43 H 4.953248 2.524485 0.000000 44 H 4.459820 5.958123 4.503661 0.000000 45 H 4.569464 7.188231 6.067485 1.773920 0.000000 46 H 3.482693 6.403466 6.071730 4.765884 4.394425 47 H 4.884440 6.880397 6.001326 4.923375 4.814191 48 H 3.539138 5.139645 4.564136 4.419579 4.728367 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773982 1.771941 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312538 0.0724637 0.0655334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.8148768454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.008624 -0.001408 0.004251 Rot= 1.000000 0.000121 -0.000153 0.000182 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2376 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3115 1483. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73949974 A.U. after 9 cycles NFock= 9 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 -0.000092777 -0.000001015 0.000000694 2 9 -0.000276573 -0.000162858 0.000003305 3 9 -0.000283957 0.000106984 0.000150607 4 8 -0.000601312 -0.000293571 0.000575276 5 7 -0.000728564 -0.000543528 -0.000133365 6 7 0.000071585 0.000375229 -0.000401609 7 7 -0.000241124 -0.000399531 0.000234002 8 7 0.000032976 0.000028801 -0.000242612 9 7 -0.000151378 0.000056033 -0.000053922 10 6 0.000670540 0.000119846 0.000278335 11 6 0.000024384 0.000229709 0.000007383 12 6 0.000173991 0.000224479 0.000192891 13 6 0.000210709 0.000024192 0.000031938 14 6 0.000231166 0.000020744 0.000060128 15 6 -0.000033894 0.000003625 0.000023541 16 6 0.000145289 -0.000168534 0.000085776 17 6 -0.000046443 0.000094843 0.000076935 18 6 0.000042694 -0.000043575 -0.000183935 19 6 0.000247393 -0.000089933 0.000062252 20 6 0.000011823 0.000011023 -0.000013771 21 6 0.000104359 -0.000076890 -0.000044741 22 6 -0.000066514 0.000056095 -0.000211331 23 6 0.000035503 -0.000040590 0.000090105 24 6 -0.000221522 0.000091012 0.000034842 25 6 -0.000000606 -0.000008807 0.000046733 26 6 0.000046803 0.000094070 -0.000118555 27 6 -0.000053348 -0.000091089 -0.000076540 28 6 0.000322258 -0.000106939 -0.000271704 29 6 -0.000034672 0.000017867 0.000044098 30 6 0.000022705 -0.000028547 0.000017818 31 6 0.000170200 0.000064422 -0.000121890 32 1 0.000058239 0.000024049 0.000023245 33 1 -0.000031202 -0.000051859 -0.000077056 34 1 0.000227046 0.000231319 -0.000235034 35 1 -0.000079177 0.000195108 -0.000099398 36 1 0.000008737 0.000007222 0.000007790 37 1 -0.000031408 0.000038149 -0.000007296 38 1 0.000044072 -0.000023964 0.000028472 39 1 0.000031220 -0.000012031 0.000036381 40 1 -0.000041740 0.000041992 -0.000011614 41 1 -0.000023612 0.000071762 0.000031549 42 1 0.000036770 -0.000020271 0.000005569 43 1 -0.000027069 0.000000331 0.000025458 44 1 0.000029470 -0.000079472 0.000023750 45 1 0.000010590 0.000009372 0.000104069 46 1 0.000008268 0.000027463 0.000000667 47 1 0.000007864 -0.000025187 0.000009394 48 1 0.000040240 0.000002448 -0.000008630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728564 RMS 0.000171220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522951 RMS 0.000114545 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= 2.99D-06 DEPred=-1.23D-05 R=-2.44D-01 Trust test=-2.44D-01 RLast= 5.34D-02 DXMaxT set to 6.93D-02 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00652 0.00768 0.00888 Eigenvalues --- 0.01125 0.01175 0.01311 0.01534 0.01672 Eigenvalues --- 0.01700 0.01716 0.01771 0.01802 0.01981 Eigenvalues --- 0.02055 0.02080 0.02089 0.02141 0.02149 Eigenvalues --- 0.02182 0.02183 0.02184 0.02188 0.02213 Eigenvalues --- 0.02216 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02264 0.02269 0.02281 0.02360 0.02478 Eigenvalues --- 0.02530 0.02559 0.02947 0.04196 0.04508 Eigenvalues --- 0.04984 0.05393 0.05446 0.05604 0.05631 Eigenvalues --- 0.05904 0.06536 0.07360 0.09594 0.12723 Eigenvalues --- 0.15683 0.15991 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16027 0.16420 0.16714 Eigenvalues --- 0.17357 0.18847 0.20569 0.22002 0.22055 Eigenvalues --- 0.22380 0.22959 0.23103 0.23515 0.23691 Eigenvalues --- 0.23866 0.24109 0.24605 0.24848 0.24988 Eigenvalues --- 0.24998 0.24999 0.25000 0.25010 0.25158 Eigenvalues --- 0.26236 0.26489 0.27637 0.29171 0.29473 Eigenvalues --- 0.30710 0.31361 0.33450 0.34419 0.34429 Eigenvalues --- 0.34486 0.34571 0.34622 0.34785 0.35326 Eigenvalues --- 0.35385 0.35419 0.35453 0.35478 0.35499 Eigenvalues --- 0.35530 0.35683 0.35828 0.35858 0.35954 Eigenvalues --- 0.36992 0.39719 0.41031 0.41747 0.42443 Eigenvalues --- 0.43031 0.43142 0.45377 0.45517 0.45787 Eigenvalues --- 0.46739 0.46773 0.47006 0.47109 0.47630 Eigenvalues --- 0.47799 0.48116 0.48188 0.49289 0.52214 Eigenvalues --- 0.52762 0.54015 0.54386 0.57200 0.59368 Eigenvalues --- 0.62859 0.64364 1.26715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.15911279D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50875 -0.55672 0.39509 0.27694 0.05919 RFO-DIIS coefs: 0.31677 Iteration 1 RMS(Cart)= 0.00725032 RMS(Int)= 0.00001668 Iteration 2 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28197 0.00006 0.00050 -0.00017 0.00034 3.28231 R2 3.23915 -0.00000 -0.00001 0.00008 0.00007 3.23922 R3 2.55884 0.00018 0.00009 0.00019 0.00029 2.55913 R4 2.53351 -0.00034 -0.00036 -0.00025 -0.00061 2.53290 R5 2.64633 -0.00020 -0.00031 -0.00015 -0.00045 2.64588 R6 1.84344 -0.00034 -0.00049 -0.00016 -0.00065 1.84279 R7 2.54748 0.00023 0.00025 -0.00005 0.00020 2.54768 R8 2.54379 0.00003 0.00015 0.00013 0.00028 2.54407 R9 2.72652 -0.00027 -0.00018 -0.00048 -0.00065 2.72586 R10 2.49536 0.00007 -0.00002 0.00005 0.00003 2.49539 R11 2.56474 -0.00014 -0.00002 -0.00015 -0.00017 2.56456 R12 2.49295 0.00013 -0.00002 -0.00016 -0.00018 2.49277 R13 2.46297 -0.00026 -0.00018 -0.00016 -0.00034 2.46263 R14 2.60286 -0.00013 0.00004 -0.00025 -0.00022 2.60265 R15 2.19590 -0.00016 -0.00001 -0.00009 -0.00010 2.19580 R16 2.04376 0.00006 0.00005 0.00001 0.00006 2.04382 R17 2.04317 0.00006 0.00001 0.00010 0.00011 2.04328 R18 2.93391 0.00007 0.00034 -0.00027 0.00007 2.93398 R19 2.06301 -0.00008 -0.00010 0.00013 0.00003 2.06305 R20 2.06268 0.00009 -0.00002 0.00027 0.00024 2.06292 R21 2.95667 -0.00033 0.00021 -0.00071 -0.00049 2.95617 R22 2.87833 0.00027 0.00027 0.00032 0.00059 2.87892 R23 2.89671 -0.00002 -0.00006 0.00004 -0.00002 2.89669 R24 2.84072 -0.00027 0.00009 -0.00063 -0.00054 2.84018 R25 2.06702 0.00020 0.00008 0.00020 0.00028 2.06730 R26 2.06412 -0.00001 -0.00003 0.00001 -0.00002 2.06410 R27 2.06575 0.00001 -0.00005 0.00009 0.00004 2.06580 R28 2.06502 0.00001 0.00005 -0.00006 -0.00001 2.06501 R29 2.59062 0.00009 -0.00000 0.00012 0.00012 2.59074 R30 2.04176 0.00000 0.00003 -0.00004 -0.00002 2.04174 R31 2.77618 -0.00007 -0.00004 -0.00009 -0.00013 2.77605 R32 2.70130 0.00008 -0.00007 0.00025 0.00017 2.70147 R33 2.64902 -0.00010 0.00005 -0.00025 -0.00020 2.64881 R34 2.64780 -0.00013 0.00012 -0.00037 -0.00025 2.64755 R35 2.61669 -0.00005 -0.00010 0.00004 -0.00006 2.61662 R36 2.05082 0.00004 0.00003 0.00007 0.00009 2.05092 R37 2.64836 -0.00005 0.00013 -0.00024 -0.00011 2.64825 R38 2.04972 0.00002 0.00004 0.00001 0.00005 2.04977 R39 2.64652 -0.00006 0.00007 -0.00019 -0.00012 2.64640 R40 2.61869 -0.00003 -0.00012 0.00008 -0.00004 2.61864 R41 2.04984 0.00002 0.00006 -0.00002 0.00004 2.04988 R42 2.04892 0.00001 0.00001 0.00001 0.00002 2.04894 R43 2.63585 0.00004 0.00008 -0.00005 0.00003 2.63588 R44 2.63763 0.00004 -0.00004 0.00009 0.00005 2.63768 R45 2.61953 0.00007 0.00010 0.00002 0.00012 2.61965 R46 2.04635 -0.00004 -0.00001 -0.00005 -0.00007 2.04629 R47 2.61918 -0.00002 0.00011 -0.00012 -0.00000 2.61918 R48 2.62810 -0.00000 -0.00009 0.00006 -0.00003 2.62808 R49 2.04871 -0.00001 0.00003 -0.00004 -0.00001 2.04870 R50 2.61699 -0.00005 -0.00000 -0.00009 -0.00009 2.61690 R51 2.04935 0.00001 0.00000 0.00002 0.00002 2.04937 A1 1.56402 -0.00013 0.00005 -0.00037 -0.00032 1.56370 A2 1.86046 0.00021 0.00022 0.00155 0.00176 1.86222 A3 1.91483 -0.00034 -0.00053 -0.00017 -0.00071 1.91412 A4 2.10490 0.00024 -0.00031 0.00043 0.00012 2.10502 A5 2.26262 0.00010 0.00080 -0.00024 0.00056 2.26318 A6 1.78452 0.00050 0.00083 0.00018 0.00101 1.78553 A7 1.78286 0.00041 0.00068 0.00017 0.00085 1.78371 A8 1.96152 -0.00012 -0.00009 -0.00023 -0.00031 1.96121 A9 2.01383 -0.00052 -0.00089 -0.00019 -0.00108 2.01275 A10 2.11996 0.00028 0.00050 0.00013 0.00063 2.12060 A11 2.14937 0.00024 0.00039 0.00006 0.00045 2.14982 A12 1.92873 -0.00004 -0.00009 0.00001 -0.00008 1.92865 A13 2.14594 -0.00001 -0.00018 0.00013 -0.00005 2.14590 A14 2.20846 0.00006 0.00026 -0.00012 0.00014 2.20860 A15 1.96683 -0.00027 -0.00048 -0.00018 -0.00067 1.96616 A16 1.90386 0.00010 0.00066 -0.00018 0.00048 1.90434 A17 1.85403 0.00006 -0.00010 0.00014 0.00004 1.85407 A18 1.92733 0.00004 -0.00010 -0.00023 -0.00034 1.92699 A19 1.91241 0.00011 0.00024 0.00017 0.00041 1.91282 A20 1.89694 -0.00004 -0.00020 0.00031 0.00011 1.89705 A21 1.92012 -0.00020 0.00018 -0.00046 -0.00028 1.91984 A22 1.92708 -0.00002 -0.00019 -0.00046 -0.00065 1.92643 A23 1.86872 0.00020 0.00006 0.00066 0.00072 1.86944 A24 1.90967 0.00015 0.00033 -0.00030 0.00003 1.90971 A25 1.91233 0.00016 0.00003 0.00035 0.00037 1.91270 A26 1.92561 -0.00029 -0.00042 0.00023 -0.00019 1.92542 A27 1.94425 0.00009 -0.00037 0.00030 -0.00006 1.94418 A28 1.92921 -0.00012 0.00031 -0.00108 -0.00077 1.92844 A29 1.88480 -0.00005 -0.00008 0.00002 -0.00006 1.88475 A30 1.91159 -0.00006 0.00031 -0.00068 -0.00036 1.91122 A31 1.90383 0.00000 -0.00009 0.00070 0.00060 1.90444 A32 1.88900 0.00014 -0.00009 0.00079 0.00070 1.88970 A33 1.92169 -0.00004 -0.00022 -0.00019 -0.00041 1.92128 A34 1.92848 0.00003 0.00005 0.00022 0.00027 1.92876 A35 1.92997 0.00000 0.00000 0.00009 0.00010 1.93007 A36 1.89773 0.00000 0.00014 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2.10113 0.00003 0.00003 0.00020 0.00022 2.10136 A56 2.09099 -0.00009 -0.00005 -0.00042 -0.00047 2.09052 A57 2.09400 0.00008 0.00000 0.00023 0.00023 2.09423 A58 2.09688 0.00005 0.00001 0.00026 0.00027 2.09715 A59 2.09230 -0.00013 -0.00001 -0.00049 -0.00050 2.09180 A60 2.09145 0.00009 0.00002 0.00035 0.00037 2.09182 A61 2.09124 -0.00009 -0.00005 -0.00042 -0.00048 2.09076 A62 2.10049 0.00000 0.00003 0.00007 0.00011 2.10060 A63 2.10818 -0.00001 -0.00004 -0.00002 -0.00006 2.10812 A64 2.08146 -0.00005 -0.00012 -0.00026 -0.00038 2.08108 A65 2.09352 0.00006 0.00017 0.00028 0.00044 2.09396 A66 2.09866 0.00012 0.00023 -0.00013 0.00010 2.09876 A67 2.14080 -0.00007 -0.00015 0.00013 -0.00001 2.14079 A68 2.04355 -0.00005 -0.00006 -0.00001 -0.00007 2.04349 A69 2.09466 0.00003 0.00010 0.00004 0.00013 2.09480 A70 2.08570 -0.00005 -0.00017 -0.00013 -0.00030 2.08540 A71 2.10282 0.00002 0.00007 0.00009 0.00016 2.10298 A72 2.07159 0.00007 0.00018 0.00009 0.00027 2.07186 A73 2.07605 -0.00002 0.00002 -0.00008 -0.00006 2.07600 A74 2.13555 -0.00004 -0.00020 -0.00001 -0.00021 2.13533 A75 2.06365 0.00002 0.00015 -0.00002 0.00013 2.06378 A76 2.09840 -0.00005 -0.00025 -0.00010 -0.00035 2.09805 A77 2.12113 0.00003 0.00011 0.00012 0.00022 2.12136 A78 2.08207 0.00001 -0.00005 0.00006 0.00001 2.08208 A79 2.12073 0.00003 0.00013 0.00009 0.00022 2.12096 A80 2.08038 -0.00004 -0.00009 -0.00015 -0.00024 2.08014 A81 2.08378 0.00000 -0.00002 0.00015 0.00013 2.08391 A82 2.05252 -0.00002 -0.00004 -0.00009 -0.00013 2.05239 A83 2.14688 0.00002 0.00006 -0.00006 0.00000 2.14688 A84 3.14163 -0.00013 -0.00123 -0.00137 -0.00260 3.13903 A85 3.14313 0.00004 0.00114 -0.00119 -0.00005 3.14308 D1 -0.00043 0.00004 0.00122 -0.00155 -0.00033 -0.00076 D2 3.11477 0.00005 0.00089 0.00093 0.00182 3.11660 D3 0.00800 -0.00005 -0.00117 0.00097 -0.00020 0.00780 D4 -3.11000 -0.00001 -0.00022 0.00044 0.00022 -3.10978 D5 1.23185 -0.00015 -0.00623 -0.00010 -0.00632 1.22553 D6 -0.87770 -0.00019 -0.00664 0.00087 -0.00576 -0.88347 D7 -2.97447 0.00004 -0.00606 0.00045 -0.00560 -2.98008 D8 0.00418 -0.00001 -0.00008 0.00028 0.00020 0.00437 D9 3.10565 -0.00000 -0.00117 0.00079 -0.00038 3.10526 D10 -0.00600 0.00002 0.00001 0.00010 0.00011 -0.00590 D11 -3.13771 -0.00004 -0.00027 -0.00116 -0.00142 -3.13913 D12 -3.10275 0.00001 0.00127 -0.00049 0.00078 -3.10197 D13 0.04873 -0.00004 0.00100 -0.00175 -0.00075 0.04798 D14 -1.58745 -0.00002 -0.00132 0.00049 -0.00083 -1.58828 D15 2.54860 0.00004 -0.00133 0.00104 -0.00029 2.54831 D16 0.50680 -0.00000 -0.00137 0.00068 -0.00068 0.50612 D17 1.50509 -0.00003 -0.00270 0.00112 -0.00158 1.50351 D18 -0.64204 0.00003 -0.00271 0.00167 -0.00104 -0.64308 D19 -2.68384 -0.00001 -0.00275 0.00132 -0.00143 -2.68527 D20 -0.00117 -0.00001 0.00014 -0.00058 -0.00045 -0.00162 D21 3.13296 -0.00000 -0.00013 0.00002 -0.00011 3.13285 D22 -0.00227 0.00002 -0.00014 0.00065 0.00051 -0.00176 D23 -3.13625 0.00001 0.00014 0.00003 0.00017 -3.13608 D24 0.00484 -0.00002 0.00007 -0.00042 -0.00035 0.00450 D25 3.13611 0.00004 0.00035 0.00089 0.00125 3.13735 D26 -0.00733 -0.00002 -0.00092 0.00169 0.00077 -0.00656 D27 -3.12210 -0.00004 -0.00057 -0.00087 -0.00143 -3.12353 D28 0.01385 -0.00002 -0.00001 -0.00093 -0.00094 0.01291 D29 3.13941 -0.00000 0.00014 -0.00070 -0.00056 3.13885 D30 0.89047 0.00012 0.00240 0.00114 0.00354 0.89401 D31 3.01045 0.00006 0.00249 0.00009 0.00258 3.01303 D32 -1.15948 -0.00011 0.00220 0.00040 0.00260 -1.15689 D33 3.02445 0.00009 0.00283 0.00061 0.00344 3.02789 D34 -1.13876 0.00003 0.00293 -0.00044 0.00249 -1.13627 D35 0.97449 -0.00013 0.00264 -0.00013 0.00251 0.97700 D36 -1.16978 0.00014 0.00267 0.00096 0.00363 -1.16615 D37 0.95020 0.00007 0.00276 -0.00009 0.00267 0.95287 D38 3.06345 -0.00009 0.00247 0.00022 0.00269 3.06614 D39 -1.04162 -0.00010 -0.00197 0.00026 -0.00172 -1.04333 D40 1.08791 -0.00019 -0.00161 -0.00115 -0.00276 1.08515 D41 -3.13188 -0.00012 -0.00159 -0.00080 -0.00238 -3.13426 D42 3.12580 0.00007 -0.00229 0.00131 -0.00098 3.12482 D43 -1.02786 -0.00002 -0.00193 -0.00010 -0.00202 -1.02988 D44 1.03553 0.00005 -0.00191 0.00026 -0.00165 1.03389 D45 1.02062 -0.00004 -0.00228 0.00093 -0.00134 1.01928 D46 -3.13304 -0.00013 -0.00191 -0.00047 -0.00239 -3.13542 D47 -1.06964 -0.00006 -0.00189 -0.00012 -0.00201 -1.07165 D48 -0.01227 -0.00012 -0.00789 -0.00086 -0.00874 -0.02102 D49 -3.13373 -0.00020 -0.00953 -0.00019 -0.00972 3.13974 D50 2.06961 -0.00016 -0.00762 -0.00083 -0.00845 2.06117 D51 -1.05184 -0.00023 -0.00926 -0.00016 -0.00942 -1.06126 D52 -2.10998 -0.00005 -0.00745 -0.00084 -0.00829 -2.11827 D53 1.05175 -0.00013 -0.00909 -0.00017 -0.00926 1.04248 D54 1.00356 -0.00005 0.00061 -0.00205 -0.00144 1.00212 D55 3.10015 -0.00005 0.00067 -0.00216 -0.00149 3.09866 D56 -1.09022 -0.00002 0.00076 -0.00175 -0.00098 -1.09120 D57 -1.13613 0.00008 0.00025 -0.00042 -0.00017 -1.13630 D58 0.96046 0.00008 0.00031 -0.00053 -0.00022 0.96024 D59 3.05328 0.00011 0.00040 -0.00012 0.00029 3.05356 D60 3.08251 -0.00006 0.00023 -0.00139 -0.00116 3.08135 D61 -1.10408 -0.00006 0.00029 -0.00150 -0.00121 -1.10529 D62 0.98874 -0.00003 0.00038 -0.00109 -0.00071 0.98803 D63 2.36900 -0.00006 -0.00050 -0.00288 -0.00338 2.36562 D64 -0.80174 -0.00004 -0.00088 -0.00010 -0.00099 -0.80273 D65 -1.76557 -0.00007 -0.00054 -0.00367 -0.00422 -1.76979 D66 1.34687 -0.00005 -0.00092 -0.00090 -0.00183 1.34504 D67 0.30817 -0.00001 -0.00053 -0.00276 -0.00329 0.30489 D68 -2.86257 0.00001 -0.00091 0.00001 -0.00090 -2.86347 D69 -0.01389 0.00005 0.00092 -0.00025 0.00067 -0.01322 D70 -3.13818 0.00003 0.00076 -0.00050 0.00026 -3.13792 D71 3.10172 0.00001 -0.00011 0.00033 0.00022 3.10194 D72 -0.02257 -0.00001 -0.00027 0.00008 -0.00019 -0.02276 D73 2.86743 0.00000 -0.00093 0.00112 0.00019 2.86762 D74 -0.27669 0.00000 -0.00100 0.00112 0.00013 -0.27656 D75 -0.29235 0.00002 -0.00076 0.00138 0.00062 -0.29173 D76 2.84672 0.00002 -0.00082 0.00138 0.00056 2.84728 D77 3.12752 -0.00001 -0.00020 -0.00005 -0.00026 3.12727 D78 -0.03423 -0.00001 -0.00026 -0.00030 -0.00056 -0.03479 D79 -0.01158 -0.00001 -0.00014 -0.00006 -0.00019 -0.01177 D80 3.10985 -0.00001 -0.00020 -0.00030 -0.00050 3.10935 D81 -3.13063 0.00001 0.00017 0.00009 0.00025 -3.13037 D82 0.00352 0.00001 0.00017 0.00033 0.00050 0.00401 D83 0.00851 0.00000 0.00010 0.00009 0.00019 0.00870 D84 -3.14054 0.00001 0.00011 0.00033 0.00044 -3.14010 D85 0.00634 0.00000 0.00007 -0.00005 0.00002 0.00636 D86 3.13809 -0.00000 0.00005 -0.00011 -0.00006 3.13803 D87 -3.11532 0.00001 0.00013 0.00020 0.00032 -3.11500 D88 0.01643 0.00001 0.00011 0.00014 0.00025 0.01667 D89 3.14049 0.00000 0.00007 0.00009 0.00015 3.14064 D90 0.00210 0.00000 0.00004 0.00012 0.00016 0.00226 D91 0.00868 0.00000 0.00008 0.00015 0.00023 0.00891 D92 -3.12971 0.00000 0.00006 0.00017 0.00023 -3.12948 D93 3.13968 -0.00000 -0.00010 -0.00005 -0.00015 3.13953 D94 0.00100 -0.00001 -0.00007 -0.00023 -0.00029 0.00071 D95 -0.00512 -0.00000 -0.00008 -0.00008 -0.00016 -0.00528 D96 3.13939 -0.00001 -0.00004 -0.00025 -0.00029 3.13909 D97 -0.00026 -0.00000 0.00000 -0.00002 -0.00002 -0.00028 D98 -3.13435 -0.00001 0.00000 -0.00026 -0.00026 -3.13461 D99 3.13840 0.00000 -0.00003 0.00015 0.00012 3.13852 D100 0.00432 -0.00000 -0.00003 -0.00009 -0.00013 0.00419 D101 -3.12383 -0.00002 -0.00046 0.00020 -0.00027 -3.12409 D102 0.01412 -0.00006 -0.00103 -0.00025 -0.00128 0.01284 D103 -0.00128 0.00006 0.00109 -0.00044 0.00065 -0.00062 D104 3.13667 0.00001 0.00053 -0.00088 -0.00036 3.13631 D105 -0.01342 -0.00012 -0.00090 -0.00077 -0.00167 -0.01509 D106 3.12299 0.00003 0.00046 -0.00004 0.00042 3.12342 D107 -3.13547 -0.00020 -0.00249 -0.00012 -0.00262 -3.13809 D108 0.00094 -0.00005 -0.00113 0.00061 -0.00052 0.00042 D109 -3.14090 -0.00003 -0.00039 0.00011 -0.00028 -3.14118 D110 0.00063 -0.00003 -0.00030 0.00005 -0.00025 0.00038 D111 0.00438 0.00002 0.00018 0.00056 0.00074 0.00512 D112 -3.13728 0.00002 0.00027 0.00050 0.00077 -3.13651 D113 -3.14123 -0.00002 -0.00043 0.00014 -0.00029 -3.14152 D114 -0.00113 0.00001 0.00015 -0.00002 0.00013 -0.00101 D115 0.00042 -0.00002 -0.00051 0.00020 -0.00031 0.00011 D116 3.14052 0.00001 0.00006 0.00004 0.00010 3.14062 D117 -0.00077 0.00004 0.00049 -0.00004 0.00045 -0.00032 D118 3.14133 0.00007 0.00090 0.00001 0.00091 -3.14094 D119 -3.14085 -0.00000 -0.00009 0.00013 0.00003 -3.14082 D120 0.00125 0.00003 0.00032 0.00017 0.00049 0.00175 D121 3.13659 0.00015 0.00168 0.00034 0.00203 3.13862 D122 0.00009 -0.00000 0.00034 -0.00038 -0.00003 0.00006 D123 -0.00550 0.00012 0.00128 0.00030 0.00158 -0.00393 D124 3.14118 -0.00003 -0.00006 -0.00042 -0.00048 3.14070 Item Value Threshold Converged? Maximum Force 0.000523 0.000002 NO RMS Force 0.000115 0.000001 NO Maximum Displacement 0.036950 0.000006 NO RMS Displacement 0.007251 0.000004 NO Predicted change in Energy=-1.071028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964600 7.962359 6.680350 2 9 0 -2.024017 10.800861 2.799640 3 9 0 2.362505 9.403115 -0.057931 4 8 0 1.081790 8.432337 4.450327 5 7 0 1.117855 11.184402 5.103568 6 7 0 2.091471 10.909183 5.994583 7 7 0 2.744895 12.557200 4.589058 8 7 0 -0.483867 7.384546 6.488117 9 7 0 3.761774 4.230031 11.987039 10 6 0 3.041063 11.757485 5.644748 11 6 0 1.526058 12.163090 4.274130 12 6 0 -0.113190 10.432587 5.105220 13 6 0 -0.058910 9.194359 4.170129 14 6 0 -1.350657 8.334879 4.369729 15 6 0 -1.355063 7.109831 3.448372 16 6 0 -1.469339 7.887726 5.799715 17 6 0 -2.183870 7.270718 8.040608 18 6 0 -0.861612 7.035034 7.765614 19 6 0 2.981180 4.709401 11.272165 20 6 0 0.126523 6.447695 8.680296 21 6 0 -0.110649 6.379079 10.060072 22 6 0 0.819432 5.808396 10.912449 23 6 0 2.017887 5.298316 10.395310 24 6 0 2.270184 5.370648 9.019711 25 6 0 1.330934 5.940607 8.175202 26 6 0 0.052923 9.652721 2.721567 27 6 0 1.170734 9.310638 1.960601 28 6 0 1.277366 9.747702 0.649370 29 6 0 0.302858 10.526888 0.045861 30 6 0 -0.816888 10.875979 0.793123 31 6 0 -0.921109 10.437879 2.102659 32 1 0 3.981352 11.804161 6.177114 33 1 0 0.909340 12.553076 3.476201 34 1 0 0.936160 8.020040 5.321962 35 1 0 -2.214439 8.963474 4.134106 36 1 0 -2.734385 7.057667 8.945537 37 1 0 -1.023122 6.792384 10.477738 38 1 0 0.630167 5.761939 11.979491 39 1 0 3.199183 4.977620 8.620752 40 1 0 1.521384 5.991782 7.109036 41 1 0 1.952680 8.706729 2.403791 42 1 0 0.422220 10.850386 -0.981967 43 1 0 -1.611658 11.483100 0.373787 44 1 0 -0.934717 11.091388 4.817257 45 1 0 -0.270444 10.106938 6.135232 46 1 0 -0.465561 6.502004 3.628358 47 1 0 -2.241808 6.496957 3.630287 48 1 0 -1.359374 7.417673 2.399881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899153 0.000000 3 F 8.709664 5.418577 0.000000 4 O 4.644045 4.240367 4.786129 0.000000 5 N 5.434542 3.914914 5.600287 2.828761 0.000000 6 N 5.892190 5.211203 6.242966 3.088519 1.348177 7 N 7.621312 5.387881 5.629296 4.449681 2.190103 8 N 2.554380 5.258149 7.418032 2.775200 4.349874 9 N 9.345338 12.690921 13.183325 9.035691 10.135865 10 C 7.179376 5.887682 6.206774 4.040050 2.078468 11 C 6.603184 4.078335 5.204215 3.761242 1.346264 12 C 4.088227 3.017048 5.817818 2.420303 1.442464 13 C 4.032626 2.884568 4.876814 1.400138 2.493263 14 C 2.842982 2.999943 5.876468 2.435733 3.840815 15 C 3.709865 3.806843 5.601215 2.948082 5.045506 16 C 1.736921 4.218349 7.161804 2.936955 4.248090 17 C 1.714120 6.321013 9.529059 4.990391 5.902924 18 C 2.541710 6.339837 8.786955 4.089057 5.312441 19 C 8.186502 11.573312 12.279446 8.000338 9.135054 20 C 3.981085 7.626073 9.491613 4.769064 6.017650 21 C 4.698333 8.713610 10.845979 6.091553 7.011939 22 C 6.071995 9.941206 11.646987 6.979464 7.920454 23 C 6.761896 10.213187 11.235585 6.785365 7.966090 24 C 6.292261 9.306807 9.933423 5.627209 7.103786 25 C 4.977317 7.985889 8.990972 4.488372 6.080931 26 C 5.256875 2.374447 3.622441 2.352981 3.025567 27 C 6.418323 3.623698 2.345920 2.641602 3.659513 28 C 7.586465 4.078227 1.340351 4.026873 4.682887 29 C 7.827486 3.615620 2.348571 4.938948 5.164973 30 C 6.910955 2.342843 3.605851 4.790774 4.734797 31 C 5.591003 1.354232 4.064604 3.680401 3.704069 32 H 7.953549 6.962643 6.874699 4.770583 3.120291 33 H 6.807986 3.483184 4.952174 4.237824 2.136603 34 H 4.130917 4.780975 5.735033 0.975164 3.177090 35 H 2.836958 2.278827 6.222127 3.353688 4.120262 36 H 2.450008 7.231056 10.608574 6.054735 6.828647 37 H 4.422481 8.719110 11.370079 6.591645 7.263285 38 H 6.770901 10.803013 12.694829 8.001456 8.770363 39 H 7.118009 9.750759 9.777759 5.814711 7.431464 40 H 4.918435 7.366682 7.981860 3.635696 5.581043 41 H 6.559169 4.511785 2.590942 2.240994 3.758271 42 H 8.861284 4.504118 2.590973 5.982626 6.134266 43 H 7.348388 2.553479 4.506295 5.760209 5.469030 44 H 4.169216 2.311224 6.122858 3.357304 2.074531 45 H 3.486381 3.831804 6.766318 2.733447 2.037801 46 H 4.206245 4.647121 5.477511 2.606936 5.158324 47 H 3.460161 4.388736 6.576352 3.932489 5.952314 48 H 4.603895 3.470954 4.882131 3.345617 5.256885 6 7 8 9 10 6 N 0.000000 7 N 2.262393 0.000000 8 N 4.393064 6.386523 0.000000 9 N 9.127460 11.185075 7.629848 0.000000 10 C 1.320502 1.357108 5.679701 9.869480 0.000000 11 C 2.202710 1.319116 5.637023 11.288083 2.082871 12 C 2.424591 3.598479 3.367546 10.042235 3.463490 13 C 3.300514 4.398355 2.971377 10.017298 4.284151 14 C 4.595154 5.886395 2.478311 10.050380 5.712015 15 C 5.726854 6.912643 3.174036 10.362630 6.763925 16 C 4.674029 6.405423 1.303167 8.889672 5.944979 17 C 5.975215 8.009545 2.305036 7.756983 7.291855 18 C 5.183269 7.320636 1.377260 6.860333 6.483092 19 C 8.190346 10.310563 6.484602 1.161967 9.019252 20 C 5.565874 7.805136 2.460876 5.391441 6.775173 21 C 6.472973 8.732428 3.729493 4.829831 7.639086 22 C 7.198717 9.446642 4.874172 3.507614 8.250817 23 C 7.131174 9.323760 5.086972 2.591520 8.083043 24 C 6.313375 8.455918 4.248476 3.511536 7.264731 25 C 5.479075 7.657611 2.867877 4.833752 6.569917 26 C 4.055491 4.378382 4.429409 11.358262 4.680171 27 C 4.435777 4.463959 5.190948 11.534969 4.801888 28 C 5.530199 5.056486 6.540445 12.851448 5.666008 29 C 6.223550 5.543135 7.210820 13.935790 6.352926 30 C 5.959433 5.470094 6.688346 13.799875 6.260919 31 C 4.944172 4.910528 5.361555 12.576476 5.475999 32 H 2.099037 2.148911 6.290303 9.548345 1.081543 33 H 3.231418 2.146562 6.142180 12.241071 3.143216 34 H 3.183443 4.939078 1.944286 8.171384 4.301547 35 H 5.078190 6.141403 3.321033 10.944823 6.140752 36 H 6.843332 8.902038 3.348222 7.710145 8.144894 37 H 6.837207 9.061325 4.069217 5.633726 8.032909 38 H 8.027992 10.259929 5.833448 3.486224 9.049197 39 H 6.580823 8.597149 4.889405 3.493893 7.405955 40 H 5.074233 7.138066 2.519199 5.649604 6.139780 41 H 4.214719 4.497679 4.936260 10.730904 4.582084 42 H 7.173710 6.272508 8.284637 14.939105 7.182933 43 H 6.755434 6.156440 7.446818 14.708787 7.036059 44 H 3.252247 3.967395 4.090932 10.979118 4.115247 45 H 2.498404 4.181711 2.753452 9.221739 3.732420 46 H 5.617888 6.920648 2.992898 9.638453 6.631917 47 H 6.620797 7.906516 3.470643 10.536473 7.722690 48 H 6.084477 6.931973 4.181063 11.326995 6.980471 11 12 13 14 15 11 C 0.000000 12 C 2.524378 0.000000 13 C 3.366943 1.552595 0.000000 14 C 4.789554 2.544141 1.564339 0.000000 15 C 5.875215 3.915112 2.558554 1.532860 0.000000 16 C 5.438616 2.966105 2.520347 1.502960 2.479313 17 C 7.203140 4.785565 4.816270 3.911781 4.669201 18 C 6.647435 4.379635 4.270191 3.668895 4.345994 19 C 10.327021 8.964441 8.932856 8.919222 9.261577 20 C 7.351105 5.358918 5.283953 4.931988 5.477823 21 C 8.343304 6.401679 6.528393 6.143515 6.767359 22 C 9.216764 7.481767 7.595730 7.341634 7.882551 23 C 9.210639 7.673805 7.631849 7.541580 7.932107 24 C 8.319347 6.828392 6.600295 6.596930 6.870734 25 C 7.346818 5.629225 5.344079 5.234987 5.560988 26 C 3.298868 2.513481 1.523461 2.534400 2.996157 27 C 3.689872 3.577130 2.531315 3.621246 3.665605 28 C 4.362892 4.717765 3.806253 4.769030 4.660735 29 C 4.695916 5.077312 4.349264 5.121997 5.099221 30 C 4.389016 4.391579 3.847928 4.419753 4.639380 31 C 3.698684 3.109362 2.562062 3.121976 3.615960 32 H 3.127084 4.449208 5.211793 6.613085 7.613153 33 H 1.081259 2.862821 3.563709 4.868179 5.895524 34 H 4.314023 2.639791 1.922475 2.497079 3.096534 35 H 4.924273 2.741642 2.168158 1.093969 2.155168 36 H 8.126424 5.745327 5.876065 4.948130 5.667811 37 H 8.592297 6.553092 6.818000 6.308276 7.044356 38 H 10.057333 8.344048 8.558182 8.273582 8.862164 39 H 8.562912 7.286114 6.942918 7.074138 7.213945 40 H 6.791301 5.138859 4.625041 4.608962 4.787948 41 H 3.953050 3.813677 2.721071 3.862024 3.818690 42 H 5.528852 6.124954 5.433047 6.173453 6.064518 43 H 5.051764 5.073011 4.696975 5.093817 5.352046 44 H 2.738420 1.091718 2.187358 2.823408 4.231233 45 H 3.304373 1.091651 2.176966 2.724712 4.168725 46 H 6.035848 4.213642 2.776267 2.166209 1.092274 47 H 6.834941 4.711224 3.511759 2.172299 1.093173 48 H 5.861528 4.238106 2.825172 2.172935 1.092757 16 17 18 19 20 16 C 0.000000 17 C 2.431636 0.000000 18 C 2.227370 1.370962 0.000000 19 C 7.736704 6.609164 5.698378 0.000000 20 C 3.594192 2.534657 1.469020 4.229482 0.000000 21 C 4.719396 3.028449 2.501751 3.717042 1.401692 22 C 5.975127 4.405188 3.772681 2.451599 2.423084 23 C 6.323392 5.204782 4.268841 1.429556 2.799929 24 C 5.539683 4.940396 3.761792 2.452818 2.422915 25 C 4.156410 3.760474 2.484510 3.718919 1.401023 26 C 3.861021 6.242546 5.755959 10.301642 6.766392 27 C 4.871700 7.237480 6.557970 10.542975 7.378422 28 C 6.126169 8.529126 7.910418 11.879867 8.758439 29 C 6.573636 8.983453 8.552404 12.924646 9.551145 30 C 5.866968 8.209299 7.960559 12.738224 9.094351 31 C 4.524606 6.847242 6.606963 11.494485 7.764304 32 H 6.722420 7.876210 6.980129 8.791787 7.058141 33 H 5.729077 7.635775 7.210002 11.251348 8.060464 34 H 2.456050 4.205604 3.189616 7.109666 3.795548 35 H 2.118173 4.257595 4.328611 9.800178 5.698867 36 H 3.490779 1.080442 2.213597 6.602668 2.937211 37 H 4.825224 2.741486 2.727743 4.583052 2.161317 38 H 6.864149 5.070505 4.647896 2.671218 3.407141 39 H 6.182400 5.879807 4.631875 2.673847 3.406745 40 H 3.775361 4.028947 2.682934 4.594251 2.149965 41 H 4.890121 7.137709 6.282034 9.781846 6.916112 42 H 7.638492 10.050502 9.629398 13.943591 10.622168 43 H 6.510581 8.766512 8.659502 13.629080 9.867860 44 H 3.393301 5.152465 5.015193 9.885841 6.132959 45 H 2.544567 3.916095 3.527637 8.129855 4.474929 46 H 2.764523 4.797026 4.190211 8.574453 5.086805 47 H 2.690235 4.478057 4.392653 9.427262 5.577993 48 H 3.433935 5.702559 5.402339 10.241707 6.526282 21 22 23 24 25 21 C 0.000000 22 C 1.384658 0.000000 23 C 2.410622 1.401395 0.000000 24 C 2.787051 2.424616 1.400414 0.000000 25 C 2.413122 2.787766 2.411083 1.385727 0.000000 26 C 8.037235 9.080579 9.039262 7.932150 6.719765 27 C 8.708468 9.618976 9.378737 8.158636 7.071353 28 C 10.091358 11.002664 10.739122 9.497730 8.434155 29 C 10.847107 11.858067 11.721365 10.535044 9.390266 30 C 10.324594 11.434977 11.460727 10.368965 9.135980 31 C 8.969456 10.103168 10.189253 9.149142 7.884982 32 H 7.826452 8.268636 7.998399 7.238684 6.737829 33 H 9.083280 10.039750 10.086352 9.174403 8.122998 34 H 5.122328 6.013197 5.858052 4.740489 3.552585 35 H 6.798684 8.068756 8.399324 7.542504 6.167483 36 H 2.930300 4.249592 5.270791 5.281784 4.285797 37 H 1.085298 2.133591 3.389213 3.872085 3.401291 38 H 2.147985 1.084693 2.156465 3.406327 3.872417 39 H 3.871785 3.406653 2.155775 1.084748 2.148537 40 H 3.394428 3.871991 3.395144 2.144105 1.084250 41 H 8.264014 9.059904 8.688263 7.416242 6.430178 42 H 11.924897 12.925037 12.759862 11.553184 10.430025 43 H 11.051162 12.213757 12.322990 11.277534 10.012001 44 H 7.097327 8.254600 8.566926 7.788381 6.552825 45 H 5.415426 6.518213 6.819646 6.099791 4.907566 46 H 6.442672 7.429016 7.308079 6.150687 4.921011 47 H 6.774797 7.929388 8.083767 7.118464 5.807776 48 H 7.830486 8.933128 8.934453 7.822157 6.540169 26 27 28 29 30 26 C 0.000000 27 C 1.394845 0.000000 28 C 2.408793 1.386262 0.000000 29 C 2.825958 2.428725 1.386009 0.000000 30 C 2.443732 2.786385 2.383186 1.390718 0.000000 31 C 1.395800 2.380475 2.724277 2.395085 1.384802 32 H 5.657036 5.647674 6.488183 7.263265 7.271314 33 H 3.116886 3.588701 3.999567 4.029949 3.604362 34 H 3.194967 3.608243 4.993431 5.875594 5.633822 35 H 2.758851 4.037827 4.995108 5.049237 4.095485 36 H 7.296656 8.313553 9.599834 10.023202 9.204247 37 H 8.336522 9.148565 10.517745 11.159248 10.512377 38 H 10.058855 10.642539 12.028167 12.853926 12.384757 39 H 8.158181 8.200443 9.486305 10.616583 10.592037 40 H 5.899893 6.135483 7.476213 8.481771 8.319475 41 H 2.145918 1.082849 2.148875 3.405103 3.869161 42 H 3.909852 3.404380 2.146730 1.084126 2.164945 43 H 3.410746 3.870307 3.381422 2.165005 1.084481 44 H 2.727107 3.970451 4.906127 4.961499 4.031618 45 H 3.458900 4.487609 5.711344 6.130699 5.424773 46 H 3.319355 3.653396 4.737797 5.442834 5.224332 47 H 4.006297 4.727589 5.642499 5.963538 5.408857 48 H 2.663364 3.190256 3.930105 4.239298 3.851733 31 32 33 34 35 31 C 0.000000 32 H 6.519359 0.000000 33 H 3.116282 4.158493 0.000000 34 H 4.433882 4.931942 4.894484 0.000000 35 H 2.823713 7.115561 4.803756 3.496762 0.000000 36 H 7.844667 8.677240 8.566790 5.246842 5.201184 37 H 9.134660 8.286015 9.270465 5.650482 6.809885 38 H 11.037332 9.022553 10.885928 7.036714 8.938214 39 H 9.448639 7.292792 9.439138 5.025894 8.082347 40 H 7.127228 6.379943 7.524804 2.765855 5.624726 41 H 3.368416 5.286546 4.127106 3.165530 4.519380 42 H 3.389633 8.051681 4.797051 6.929251 6.056947 43 H 2.135027 8.066192 4.138266 6.555044 4.566384 44 H 2.792186 5.150242 2.708415 3.631541 2.575345 45 H 4.098114 4.578219 3.800780 2.544100 3.015150 46 H 4.245751 7.374556 6.207172 2.671620 3.061567 47 H 4.428179 8.566241 6.828621 3.909096 2.517596 48 H 3.066279 7.876048 5.716458 3.764423 2.475515 36 37 38 39 40 36 H 0.000000 37 H 2.312236 0.000000 38 H 4.712111 2.459765 0.000000 39 H 6.295976 4.956776 4.300713 0.000000 40 H 4.756092 4.296932 4.956655 2.475645 0.000000 41 H 8.214769 8.815257 10.105190 7.355993 5.449431 42 H 11.086217 12.242599 13.926052 11.593667 9.501502 43 H 9.711842 11.155224 13.132016 11.553264 9.237647 44 H 6.045859 7.108467 9.063636 8.302642 6.106609 45 H 4.823575 5.514540 7.337948 6.672783 4.592761 46 H 5.807643 6.878169 8.455161 6.377938 4.040223 47 H 5.367393 6.961326 8.859893 7.537739 5.149613 48 H 6.698199 8.108997 9.923137 8.089100 5.701585 41 42 43 44 45 41 H 0.000000 42 H 4.289630 0.000000 43 H 4.953147 2.524887 0.000000 44 H 4.455164 5.960735 4.511775 0.000000 45 H 4.563609 7.189369 6.073461 1.774108 0.000000 46 H 3.494033 6.399350 6.059463 4.764036 4.395229 47 H 4.897053 6.879119 5.988615 4.922010 4.815910 48 H 3.554066 5.137557 4.549330 4.418170 4.729774 46 47 48 46 H 0.000000 47 H 1.776256 0.000000 48 H 1.773840 1.772091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311962 0.0724985 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.1510789413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= 0.003366 0.001538 -0.002743 Rot= 1.000000 -0.000082 0.000080 -0.000054 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= 40583052. 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 3152 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73950995 A.U. after 9 cycles NFock= 9 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 0.000041750 -0.000061188 -0.000011407 2 9 -0.000020175 0.000024592 0.000043767 3 9 -0.000082162 0.000030003 0.000047469 4 8 -0.000098203 0.000033535 -0.000042518 5 7 -0.000131056 -0.000181074 -0.000032863 6 7 -0.000015840 0.000125815 -0.000078212 7 7 -0.000104732 -0.000078734 0.000080907 8 7 -0.000026667 -0.000085553 -0.000002122 9 7 -0.000007677 -0.000015699 -0.000055890 10 6 0.000191999 -0.000008699 0.000037970 11 6 0.000004437 0.000100122 -0.000018074 12 6 0.000052052 0.000102928 0.000011710 13 6 0.000114314 -0.000113772 0.000083654 14 6 0.000046035 -0.000000579 0.000025310 15 6 -0.000011719 0.000007978 -0.000006232 16 6 -0.000034422 0.000071277 -0.000012079 17 6 0.000010743 0.000034117 0.000075758 18 6 -0.000028125 0.000000168 -0.000001250 19 6 -0.000018405 0.000044068 0.000094576 20 6 -0.000019727 0.000010154 -0.000004792 21 6 0.000028074 -0.000031510 0.000035331 22 6 -0.000063413 0.000034092 -0.000030678 23 6 0.000070730 -0.000050562 -0.000035416 24 6 -0.000062088 0.000033043 -0.000021170 25 6 0.000052841 -0.000014244 -0.000000896 26 6 0.000030076 0.000009116 -0.000006792 27 6 -0.000005042 0.000002339 0.000012399 28 6 0.000109532 -0.000037950 -0.000096452 29 6 -0.000019120 0.000016433 0.000020734 30 6 0.000008885 -0.000005037 0.000007712 31 6 0.000036571 -0.000010875 -0.000034597 32 1 0.000010586 0.000003144 0.000010014 33 1 -0.000010330 -0.000025720 -0.000020731 34 1 -0.000029909 0.000045596 -0.000083333 35 1 -0.000001008 -0.000009794 -0.000021686 36 1 -0.000002409 0.000000160 0.000006891 37 1 -0.000003637 0.000000895 0.000005861 38 1 0.000000651 -0.000004451 0.000011606 39 1 0.000013869 -0.000005522 -0.000003372 40 1 -0.000002608 -0.000000099 -0.000003775 41 1 -0.000008005 0.000003914 0.000018878 42 1 0.000011172 -0.000004334 -0.000001864 43 1 -0.000008431 -0.000001114 0.000008543 44 1 -0.000025691 -0.000002432 -0.000017858 45 1 -0.000025028 0.000006272 0.000012125 46 1 0.000012715 0.000014063 0.000009345 47 1 0.000011309 0.000001094 0.000000432 48 1 0.000007288 -0.000005977 -0.000016936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191999 RMS 0.000048139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172736 RMS 0.000029508 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= -1.02D-05 DEPred=-1.07D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 1.1663D-01 8.6249D-02 Trust test= 9.53D-01 RLast= 2.87D-02 DXMaxT set to 8.62D-02 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00245 0.00331 0.00626 0.00776 0.00909 Eigenvalues --- 0.01119 0.01170 0.01312 0.01535 0.01661 Eigenvalues --- 0.01708 0.01759 0.01801 0.01820 0.01985 Eigenvalues --- 0.02055 0.02080 0.02102 0.02141 0.02149 Eigenvalues --- 0.02182 0.02183 0.02185 0.02192 0.02213 Eigenvalues --- 0.02217 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02264 0.02269 0.02300 0.02370 0.02486 Eigenvalues --- 0.02510 0.02550 0.03167 0.04202 0.04503 Eigenvalues --- 0.04958 0.05405 0.05449 0.05583 0.05633 Eigenvalues --- 0.05903 0.06798 0.07420 0.09588 0.12738 Eigenvalues --- 0.15645 0.15896 0.15990 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16038 0.16121 0.16968 Eigenvalues --- 0.18552 0.18790 0.20453 0.21985 0.22049 Eigenvalues --- 0.22374 0.22873 0.23222 0.23526 0.23724 Eigenvalues --- 0.23828 0.23953 0.24578 0.24932 0.24958 Eigenvalues --- 0.24993 0.24999 0.25000 0.25089 0.25182 Eigenvalues --- 0.26200 0.27272 0.27723 0.29171 0.29489 Eigenvalues --- 0.30699 0.31308 0.33456 0.34381 0.34447 Eigenvalues --- 0.34504 0.34572 0.34611 0.34778 0.35329 Eigenvalues --- 0.35419 0.35422 0.35453 0.35483 0.35500 Eigenvalues --- 0.35605 0.35741 0.35828 0.35858 0.35962 Eigenvalues --- 0.37244 0.39035 0.41030 0.41726 0.42441 Eigenvalues --- 0.43039 0.43209 0.45052 0.45505 0.46131 Eigenvalues --- 0.46734 0.46771 0.47007 0.47038 0.47642 Eigenvalues --- 0.47761 0.48118 0.48289 0.49690 0.52100 Eigenvalues --- 0.52427 0.53899 0.54390 0.56898 0.59385 Eigenvalues --- 0.62973 0.64311 1.26574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.33784371D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53903 0.02294 3.00000 -0.83843 -0.55793 RFO-DIIS coefs: -0.37779 -0.78781 Iteration 1 RMS(Cart)= 0.00155196 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28231 -0.00000 0.00043 -0.00054 -0.00011 3.28220 R2 3.23922 0.00001 -0.00002 0.00010 0.00008 3.23930 R3 2.55913 0.00005 0.00001 0.00007 0.00008 2.55920 R4 2.53290 -0.00010 -0.00022 0.00006 -0.00016 2.53273 R5 2.64588 -0.00017 -0.00022 -0.00014 -0.00036 2.64551 R6 1.84279 -0.00009 -0.00032 0.00029 -0.00003 1.84276 R7 2.54768 0.00004 0.00016 -0.00021 -0.00005 2.54764 R8 2.54407 0.00002 0.00010 -0.00006 0.00004 2.54411 R9 2.72586 -0.00008 -0.00004 -0.00024 -0.00027 2.72559 R10 2.49539 0.00002 -0.00005 0.00006 0.00001 2.49540 R11 2.56456 -0.00002 0.00004 -0.00007 -0.00003 2.56454 R12 2.49277 0.00001 -0.00003 -0.00007 -0.00010 2.49267 R13 2.46263 0.00002 -0.00009 0.00013 0.00004 2.46267 R14 2.60265 0.00003 0.00010 -0.00008 0.00001 2.60266 R15 2.19580 -0.00003 0.00002 -0.00005 -0.00003 2.19577 R16 2.04382 0.00001 0.00002 -0.00001 0.00001 2.04383 R17 2.04328 0.00001 -0.00002 0.00006 0.00004 2.04332 R18 2.93398 0.00002 0.00027 -0.00033 -0.00007 2.93391 R19 2.06305 0.00002 -0.00007 0.00013 0.00006 2.06311 R20 2.06292 0.00001 -0.00008 0.00015 0.00007 2.06299 R21 2.95617 0.00001 0.00029 -0.00073 -0.00044 2.95573 R22 2.87892 -0.00001 0.00005 -0.00024 -0.00020 2.87873 R23 2.89669 -0.00001 -0.00006 0.00001 -0.00005 2.89664 R24 2.84018 0.00006 0.00021 -0.00021 0.00000 2.84018 R25 2.06730 0.00000 -0.00003 0.00010 0.00006 2.06736 R26 2.06410 0.00000 -0.00002 0.00003 0.00001 2.06411 R27 2.06580 -0.00001 -0.00006 0.00006 0.00000 2.06580 R28 2.06501 0.00001 0.00005 -0.00002 0.00003 2.06504 R29 2.59074 -0.00002 -0.00004 0.00002 -0.00002 2.59072 R30 2.04174 0.00001 0.00003 -0.00003 -0.00000 2.04174 R31 2.77605 -0.00001 0.00000 -0.00003 -0.00003 2.77602 R32 2.70147 -0.00001 -0.00012 0.00015 0.00003 2.70150 R33 2.64881 0.00002 0.00010 -0.00013 -0.00003 2.64879 R34 2.64755 0.00002 0.00019 -0.00022 -0.00003 2.64752 R35 2.61662 -0.00005 -0.00008 0.00003 -0.00005 2.61657 R36 2.05092 0.00001 0.00000 0.00002 0.00002 2.05093 R37 2.64825 0.00003 0.00015 -0.00016 -0.00000 2.64825 R38 2.04977 0.00001 0.00003 -0.00001 0.00002 2.04979 R39 2.64640 0.00001 0.00010 -0.00012 -0.00002 2.64638 R40 2.61864 -0.00004 -0.00011 0.00008 -0.00003 2.61862 R41 2.04988 0.00002 0.00005 -0.00003 0.00002 2.04990 R42 2.04894 0.00000 0.00000 0.00001 0.00001 2.04895 R43 2.63588 -0.00000 0.00006 -0.00011 -0.00004 2.63583 R44 2.63768 -0.00003 -0.00006 -0.00001 -0.00008 2.63760 R45 2.61965 0.00003 0.00006 -0.00002 0.00004 2.61969 R46 2.04629 -0.00000 0.00001 -0.00001 0.00000 2.04629 R47 2.61918 0.00001 0.00012 -0.00010 0.00002 2.61920 R48 2.62808 0.00001 -0.00008 0.00011 0.00003 2.62811 R49 2.04870 0.00000 0.00004 -0.00004 -0.00000 2.04870 R50 2.61690 -0.00002 0.00003 -0.00006 -0.00004 2.61686 R51 2.04937 0.00000 -0.00000 0.00001 0.00001 2.04938 A1 1.56370 0.00006 0.00012 -0.00002 0.00010 1.56380 A2 1.86222 -0.00008 -0.00037 -0.00048 -0.00085 1.86137 A3 1.91412 -0.00007 -0.00025 0.00022 -0.00003 1.91409 A4 2.10502 0.00008 -0.00045 0.00063 0.00017 2.10519 A5 2.26318 -0.00001 0.00067 -0.00078 -0.00011 2.26306 A6 1.78553 0.00011 0.00040 -0.00031 0.00010 1.78563 A7 1.78371 0.00011 0.00035 -0.00020 0.00015 1.78385 A8 1.96121 0.00003 0.00000 0.00009 0.00009 1.96130 A9 2.01275 -0.00013 -0.00044 0.00028 -0.00016 2.01260 A10 2.12060 0.00006 0.00024 -0.00017 0.00007 2.12067 A11 2.14982 0.00006 0.00019 -0.00011 0.00008 2.14990 A12 1.92865 -0.00002 -0.00006 -0.00000 -0.00006 1.92859 A13 2.14590 -0.00001 -0.00016 0.00013 -0.00003 2.14586 A14 2.20860 0.00003 0.00022 -0.00012 0.00010 2.20870 A15 1.96616 -0.00004 -0.00024 0.00017 -0.00006 1.96610 A16 1.90434 0.00001 0.00056 -0.00063 -0.00007 1.90427 A17 1.85407 0.00003 -0.00012 0.00029 0.00018 1.85425 A18 1.92699 -0.00001 -0.00009 -0.00010 -0.00020 1.92680 A19 1.91282 0.00002 0.00011 0.00001 0.00012 1.91295 A20 1.89705 -0.00001 -0.00023 0.00027 0.00004 1.89709 A21 1.91984 0.00006 0.00041 0.00006 0.00047 1.92032 A22 1.92643 -0.00002 -0.00024 -0.00019 -0.00043 1.92600 A23 1.86944 -0.00002 -0.00018 0.00022 0.00004 1.86948 A24 1.90971 -0.00000 0.00025 -0.00036 -0.00011 1.90960 A25 1.91270 -0.00005 -0.00022 0.00020 -0.00002 1.91268 A26 1.92542 0.00004 -0.00002 0.00008 0.00006 1.92548 A27 1.94418 -0.00005 -0.00039 0.00011 -0.00029 1.94389 A28 1.92844 0.00006 0.00019 -0.00082 -0.00063 1.92780 A29 1.88475 -0.00001 0.00016 0.00001 0.00017 1.88492 A30 1.91122 -0.00001 0.00047 -0.00037 0.00010 1.91132 A31 1.90444 0.00002 -0.00016 0.00041 0.00025 1.90469 A32 1.88970 -0.00002 -0.00027 0.00071 0.00044 1.89014 A33 1.92128 -0.00003 -0.00012 -0.00013 -0.00025 1.92102 A34 1.92876 0.00001 -0.00001 0.00015 0.00014 1.92889 A35 1.93007 0.00002 -0.00003 0.00006 0.00004 1.93010 A36 1.89777 0.00001 0.00014 -0.00010 0.00004 1.89781 A37 1.89451 0.00000 0.00005 -0.00010 -0.00005 1.89446 A38 1.89063 -0.00000 -0.00001 0.00010 0.00008 1.89071 A39 1.98205 -0.00007 -0.00017 0.00007 -0.00010 1.98195 A40 2.13837 0.00003 -0.00058 0.00094 0.00035 2.13872 A41 2.16249 0.00003 0.00076 -0.00100 -0.00025 2.16224 A42 1.92781 -0.00005 -0.00016 0.00009 -0.00007 1.92774 A43 2.10847 0.00003 0.00027 -0.00023 0.00003 2.10851 A44 2.24660 0.00002 -0.00012 0.00013 0.00002 2.24662 A45 1.98992 0.00002 0.00022 -0.00023 -0.00001 1.98991 A46 2.08808 -0.00002 -0.00007 0.00006 -0.00001 2.08806 A47 2.20507 -0.00001 -0.00015 0.00017 0.00002 2.20509 A48 2.11609 0.00001 -0.00000 0.00002 0.00002 2.11611 A49 2.09265 -0.00001 -0.00009 0.00010 0.00000 2.09265 A50 2.07444 0.00000 0.00009 -0.00012 -0.00003 2.07442 A51 2.10887 -0.00000 -0.00006 0.00009 0.00002 2.10889 A52 2.09722 0.00000 0.00004 -0.00007 -0.00003 2.09719 A53 2.07692 -0.00000 0.00002 -0.00002 0.00000 2.07693 A54 2.09126 0.00000 -0.00004 0.00009 0.00005 2.09131 A55 2.10136 0.00000 -0.00003 0.00007 0.00005 2.10141 A56 2.09052 -0.00001 0.00007 -0.00016 -0.00009 2.09043 A57 2.09423 -0.00002 -0.00007 0.00006 -0.00000 2.09423 A58 2.09715 0.00003 -0.00005 0.00016 0.00011 2.09726 A59 2.09180 -0.00001 0.00012 -0.00022 -0.00010 2.09169 A60 2.09182 0.00001 -0.00008 0.00016 0.00008 2.09190 A61 2.09076 -0.00001 0.00007 -0.00016 -0.00009 2.09067 A62 2.10060 -0.00000 0.00001 -0.00000 0.00001 2.10061 A63 2.10812 -0.00001 -0.00003 0.00000 -0.00002 2.10810 A64 2.08108 0.00000 -0.00003 0.00002 -0.00002 2.08106 A65 2.09396 0.00001 0.00006 -0.00002 0.00004 2.09400 A66 2.09876 0.00003 0.00016 -0.00005 0.00011 2.09887 A67 2.14079 -0.00004 -0.00013 -0.00010 -0.00024 2.14055 A68 2.04349 0.00001 -0.00001 0.00013 0.00012 2.04361 A69 2.09480 -0.00000 0.00005 -0.00011 -0.00005 2.09474 A70 2.08540 -0.00002 -0.00009 0.00000 -0.00009 2.08531 A71 2.10298 0.00002 0.00004 0.00011 0.00014 2.10313 A72 2.07186 0.00002 0.00012 -0.00006 0.00006 2.07192 A73 2.07600 0.00000 0.00004 -0.00004 -0.00000 2.07599 A74 2.13533 -0.00003 -0.00016 0.00010 -0.00006 2.13528 A75 2.06378 0.00001 0.00013 -0.00006 0.00006 2.06384 A76 2.09805 -0.00002 -0.00017 0.00009 -0.00009 2.09796 A77 2.12136 0.00001 0.00005 -0.00002 0.00003 2.12138 A78 2.08208 -0.00000 -0.00005 0.00003 -0.00003 2.08206 A79 2.12096 0.00001 0.00008 -0.00000 0.00008 2.12103 A80 2.08014 -0.00001 -0.00002 -0.00003 -0.00005 2.08009 A81 2.08391 -0.00002 -0.00005 -0.00005 -0.00010 2.08380 A82 2.05239 0.00002 0.00001 0.00014 0.00015 2.05254 A83 2.14688 0.00000 0.00005 -0.00009 -0.00004 2.14684 A84 3.13903 0.00009 0.00025 0.00282 0.00308 3.14211 A85 3.14308 0.00004 0.00075 0.00116 0.00190 3.14498 D1 -0.00076 0.00004 0.00087 0.00027 0.00114 0.00038 D2 3.11660 0.00002 0.00045 0.00075 0.00119 3.11779 D3 0.00780 -0.00003 -0.00071 -0.00040 -0.00111 0.00669 D4 -3.10978 -0.00001 -0.00008 -0.00024 -0.00031 -3.11009 D5 1.22553 0.00003 -0.00450 0.00554 0.00105 1.22658 D6 -0.88347 0.00001 -0.00492 0.00608 0.00116 -0.88231 D7 -2.98008 -0.00001 -0.00464 0.00595 0.00131 -2.97877 D8 0.00437 -0.00002 -0.00008 -0.00047 -0.00055 0.00383 D9 3.10526 -0.00001 -0.00110 0.00116 0.00008 3.10534 D10 -0.00590 0.00001 -0.00009 0.00033 0.00024 -0.00566 D11 -3.13913 -0.00001 0.00013 -0.00025 -0.00012 -3.13925 D12 -3.10197 -0.00001 0.00107 -0.00154 -0.00047 -3.10244 D13 0.04798 -0.00002 0.00129 -0.00212 -0.00083 0.04715 D14 -1.58828 -0.00002 -0.00130 0.00098 -0.00033 -1.58861 D15 2.54831 0.00001 -0.00142 0.00144 0.00002 2.54833 D16 0.50612 0.00000 -0.00138 0.00128 -0.00009 0.50603 D17 1.50351 -0.00001 -0.00257 0.00301 0.00044 1.50395 D18 -0.64308 0.00002 -0.00269 0.00347 0.00078 -0.64230 D19 -2.68527 0.00001 -0.00264 0.00331 0.00067 -2.68460 D20 -0.00162 0.00002 0.00023 0.00048 0.00070 -0.00091 D21 3.13285 -0.00000 -0.00010 0.00014 0.00004 3.13289 D22 -0.00176 -0.00002 -0.00028 -0.00029 -0.00057 -0.00233 D23 -3.13608 0.00000 0.00005 0.00005 0.00010 -3.13598 D24 0.00450 0.00001 0.00021 -0.00003 0.00018 0.00467 D25 3.13735 0.00002 -0.00002 0.00057 0.00055 3.13791 D26 -0.00656 -0.00003 -0.00077 -0.00006 -0.00083 -0.00739 D27 -3.12353 -0.00002 -0.00031 -0.00057 -0.00089 -3.12443 D28 0.01291 0.00000 0.00021 -0.00026 -0.00005 0.01286 D29 3.13885 0.00000 0.00015 -0.00009 0.00007 3.13892 D30 0.89401 0.00001 0.00078 0.00003 0.00081 0.89482 D31 3.01303 0.00002 0.00090 -0.00039 0.00050 3.01353 D32 -1.15689 0.00003 0.00089 -0.00039 0.00049 -1.15639 D33 3.02789 -0.00001 0.00126 -0.00073 0.00053 3.02842 D34 -1.13627 0.00000 0.00138 -0.00116 0.00022 -1.13605 D35 0.97700 0.00002 0.00137 -0.00116 0.00021 0.97721 D36 -1.16615 -0.00001 0.00099 -0.00045 0.00054 -1.16561 D37 0.95287 -0.00001 0.00111 -0.00088 0.00023 0.95310 D38 3.06614 0.00001 0.00110 -0.00088 0.00022 3.06636 D39 -1.04333 0.00003 0.00015 0.00083 0.00098 -1.04235 D40 1.08515 0.00003 0.00060 -0.00014 0.00047 1.08562 D41 -3.13426 0.00004 0.00048 0.00026 0.00074 -3.13352 D42 3.12482 -0.00003 -0.00037 0.00111 0.00074 3.12556 D43 -1.02988 -0.00003 0.00008 0.00014 0.00023 -1.02966 D44 1.03389 -0.00002 -0.00004 0.00054 0.00050 1.03439 D45 1.01928 0.00001 -0.00024 0.00104 0.00080 1.02008 D46 -3.13542 0.00001 0.00021 0.00007 0.00029 -3.13514 D47 -1.07165 0.00002 0.00009 0.00047 0.00056 -1.07109 D48 -0.02102 -0.00000 -0.00208 0.00180 -0.00028 -0.02130 D49 3.13974 0.00000 -0.00273 0.00253 -0.00019 3.13955 D50 2.06117 0.00003 -0.00182 0.00212 0.00030 2.06147 D51 -1.06126 0.00004 -0.00246 0.00285 0.00039 -1.06088 D52 -2.11827 0.00002 -0.00166 0.00185 0.00019 -2.11809 D53 1.04248 0.00002 -0.00231 0.00258 0.00027 1.04276 D54 1.00212 0.00002 0.00066 -0.00147 -0.00080 1.00132 D55 3.09866 0.00002 0.00075 -0.00157 -0.00082 3.09784 D56 -1.09120 0.00003 0.00071 -0.00131 -0.00060 -1.09180 D57 -1.13630 -0.00002 0.00037 -0.00024 0.00013 -1.13617 D58 0.96024 -0.00002 0.00046 -0.00035 0.00011 0.96035 D59 3.05356 -0.00001 0.00041 -0.00008 0.00033 3.05389 D60 3.08135 -0.00001 0.00052 -0.00113 -0.00061 3.08075 D61 -1.10529 -0.00001 0.00061 -0.00123 -0.00063 -1.10592 D62 0.98803 0.00000 0.00056 -0.00097 -0.00041 0.98762 D63 2.36562 0.00000 0.00101 -0.00122 -0.00021 2.36541 D64 -0.80273 -0.00001 0.00053 -0.00068 -0.00015 -0.80288 D65 -1.76979 -0.00002 0.00095 -0.00188 -0.00093 -1.77072 D66 1.34504 -0.00004 0.00047 -0.00134 -0.00087 1.34417 D67 0.30489 -0.00001 0.00087 -0.00118 -0.00032 0.30457 D68 -2.86347 -0.00003 0.00039 -0.00064 -0.00026 -2.86373 D69 -0.01322 0.00002 0.00045 0.00046 0.00091 -0.01231 D70 -3.13792 0.00002 0.00050 0.00027 0.00078 -3.13714 D71 3.10194 -0.00000 -0.00025 0.00027 0.00003 3.10196 D72 -0.02276 -0.00000 -0.00019 0.00008 -0.00010 -0.02287 D73 2.86762 0.00001 -0.00106 0.00148 0.00042 2.86804 D74 -0.27656 0.00001 -0.00112 0.00143 0.00031 -0.27625 D75 -0.29173 0.00001 -0.00112 0.00168 0.00056 -0.29117 D76 2.84728 0.00001 -0.00118 0.00163 0.00045 2.84773 D77 3.12727 -0.00000 -0.00015 0.00003 -0.00012 3.12715 D78 -0.03479 -0.00000 -0.00014 -0.00002 -0.00015 -0.03495 D79 -0.01177 -0.00000 -0.00008 0.00008 -0.00001 -0.01178 D80 3.10935 0.00000 -0.00007 0.00003 -0.00004 3.10931 D81 -3.13037 0.00000 0.00012 0.00001 0.00012 -3.13025 D82 0.00401 0.00000 0.00004 0.00000 0.00004 0.00405 D83 0.00870 -0.00000 0.00005 -0.00004 0.00001 0.00871 D84 -3.14010 -0.00000 -0.00002 -0.00005 -0.00007 -3.14017 D85 0.00636 0.00000 0.00005 -0.00006 -0.00001 0.00635 D86 3.13803 0.00000 0.00006 -0.00006 0.00000 3.13804 D87 -3.11500 -0.00000 0.00004 -0.00001 0.00003 -3.11497 D88 0.01667 0.00000 0.00005 -0.00001 0.00004 0.01671 D89 3.14064 0.00000 0.00005 -0.00000 0.00004 3.14069 D90 0.00226 -0.00000 0.00001 0.00000 0.00002 0.00227 D91 0.00891 0.00000 0.00004 -0.00001 0.00003 0.00894 D92 -3.12948 -0.00000 0.00000 0.00000 0.00000 -3.12948 D93 3.13953 -0.00000 -0.00008 0.00004 -0.00004 3.13949 D94 0.00071 -0.00000 0.00000 -0.00003 -0.00002 0.00069 D95 -0.00528 -0.00000 -0.00004 0.00003 -0.00001 -0.00529 D96 3.13909 0.00000 0.00004 -0.00004 0.00000 3.13910 D97 -0.00028 0.00000 0.00001 -0.00001 -0.00000 -0.00028 D98 -3.13461 0.00000 0.00009 -0.00001 0.00008 -3.13453 D99 3.13852 -0.00000 -0.00007 0.00005 -0.00002 3.13850 D100 0.00419 0.00000 0.00001 0.00006 0.00007 0.00426 D101 -3.12409 -0.00000 -0.00016 0.00018 0.00002 -3.12408 D102 0.01284 0.00000 -0.00025 0.00015 -0.00011 0.01274 D103 -0.00062 -0.00001 0.00045 -0.00051 -0.00007 -0.00069 D104 3.13631 -0.00000 0.00035 -0.00055 -0.00019 3.13612 D105 -0.01509 0.00001 -0.00003 -0.00009 -0.00012 -0.01520 D106 3.12342 -0.00000 0.00004 -0.00009 -0.00005 3.12337 D107 -3.13809 0.00002 -0.00066 0.00062 -0.00003 -3.13812 D108 0.00042 0.00000 -0.00059 0.00062 0.00003 0.00045 D109 -3.14118 0.00000 -0.00012 0.00014 0.00002 -3.14116 D110 0.00038 0.00001 -0.00002 0.00012 0.00009 0.00047 D111 0.00512 0.00000 -0.00003 0.00018 0.00015 0.00526 D112 -3.13651 0.00000 0.00007 0.00015 0.00022 -3.13629 D113 -3.14152 0.00000 -0.00019 0.00018 -0.00001 -3.14152 D114 -0.00101 0.00000 0.00004 -0.00001 0.00004 -0.00097 D115 0.00011 -0.00000 -0.00028 0.00020 -0.00008 0.00003 D116 3.14062 -0.00000 -0.00006 0.00002 -0.00003 3.14059 D117 -0.00032 -0.00000 0.00015 -0.00011 0.00004 -0.00028 D118 -3.14094 -0.00000 0.00028 -0.00020 0.00008 -3.14086 D119 -3.14082 -0.00000 -0.00009 0.00008 -0.00001 -3.14082 D120 0.00175 -0.00000 0.00004 -0.00001 0.00003 0.00178 D121 3.13862 -0.00001 0.00036 -0.00031 0.00004 3.13866 D122 0.00006 0.00000 0.00030 -0.00032 -0.00002 0.00004 D123 -0.00393 -0.00001 0.00023 -0.00022 0.00001 -0.00392 D124 3.14070 0.00000 0.00017 -0.00023 -0.00006 3.14064 Item Value Threshold Converged? Maximum Force 0.000173 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.007551 0.000006 NO RMS Displacement 0.001552 0.000004 NO Predicted change in Energy=-4.426242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965040 7.962642 6.680134 2 9 0 -2.023204 10.801154 2.800301 3 9 0 2.363267 9.402810 -0.057073 4 8 0 1.080397 8.430443 4.450427 5 7 0 1.116989 11.183036 5.104253 6 7 0 2.090520 10.908004 5.995380 7 7 0 2.743508 12.556648 4.590579 8 7 0 -0.484607 7.384265 6.487275 9 7 0 3.763844 4.229044 11.983043 10 6 0 3.040080 11.756441 5.645764 11 6 0 1.524898 12.162292 4.275306 12 6 0 -0.113911 10.431263 5.105614 13 6 0 -0.059453 9.193359 4.170161 14 6 0 -1.351357 8.334347 4.368927 15 6 0 -1.354852 7.109139 3.447823 16 6 0 -1.470153 7.887546 5.799013 17 6 0 -2.183628 7.272864 8.041000 18 6 0 -0.861732 7.036036 7.765313 19 6 0 2.981810 4.710651 11.271279 20 6 0 0.126656 6.448886 8.679822 21 6 0 -0.109833 6.381086 10.059740 22 6 0 0.820405 5.810459 10.911939 23 6 0 2.018394 5.299564 10.394533 24 6 0 2.269973 5.371107 9.018774 25 6 0 1.330588 5.941022 8.174410 26 6 0 0.053177 9.652177 2.721914 27 6 0 1.171037 9.309898 1.961149 28 6 0 1.278215 9.747530 0.650132 29 6 0 0.304227 10.527546 0.046829 30 6 0 -0.815558 10.876827 0.793973 31 6 0 -0.920313 10.438120 2.103242 32 1 0 3.980299 11.803246 6.178253 33 1 0 0.908188 12.552183 3.477298 34 1 0 0.932892 8.017339 5.321347 35 1 0 -2.214960 8.962995 4.132639 36 1 0 -2.733693 7.060949 8.946468 37 1 0 -1.021912 6.795042 10.477645 38 1 0 0.631693 5.764619 11.979115 39 1 0 3.198619 4.977443 8.619593 40 1 0 1.520492 5.991499 7.108108 41 1 0 1.952563 8.705510 2.404432 42 1 0 0.424049 10.851473 -0.980808 43 1 0 -1.609974 11.484520 0.374784 44 1 0 -0.935362 11.090117 4.817440 45 1 0 -0.271512 10.105413 6.135548 46 1 0 -0.465038 6.501943 3.628437 47 1 0 -2.241317 6.495772 3.629448 48 1 0 -1.358731 7.416741 2.399243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898705 0.000000 3 F 8.709471 5.418586 0.000000 4 O 4.642842 4.239755 4.786315 0.000000 5 N 5.432983 3.913418 5.600152 2.829416 0.000000 6 N 5.890902 5.209863 6.242771 3.089585 1.348151 7 N 7.619623 5.385944 5.629560 4.450972 2.190031 8 N 2.554263 5.257013 7.417102 2.773531 4.348393 9 N 9.345506 12.688787 13.179297 9.032881 10.133193 10 C 7.178043 5.886092 6.206449 4.041219 2.078535 11 C 6.601500 4.076439 5.204528 3.762305 1.346285 12 C 4.086824 3.016071 5.817857 2.420520 1.442318 13 C 4.032005 2.884067 4.876776 1.399945 2.493062 14 C 2.843205 2.999518 5.876183 2.435016 3.840374 15 C 3.710661 3.807487 5.600860 2.946438 5.044839 16 C 1.736865 4.217494 7.161346 2.935766 4.246911 17 C 1.714163 6.319770 9.528363 4.988593 5.899831 18 C 2.541676 6.338492 8.785896 4.087139 5.309820 19 C 8.186518 11.571597 12.277235 7.998515 9.132444 20 C 3.981054 7.624493 9.490070 4.766966 6.014784 21 C 4.698432 8.711914 10.844213 6.089409 7.008614 22 C 6.072039 9.939407 11.644940 6.977323 7.917181 23 C 6.761905 10.211482 11.233505 6.783409 7.963343 24 C 6.292110 9.305170 9.931482 5.625337 7.101504 25 C 4.977171 7.984351 8.989312 4.486409 6.078668 26 C 5.256583 2.374374 3.622357 2.352779 3.025024 27 C 6.418025 3.623699 2.345904 2.641621 3.659326 28 C 7.586301 4.078323 1.340264 4.026922 4.682507 29 C 7.827360 3.615716 2.348504 4.938821 5.164086 30 C 6.910834 2.342965 3.605819 4.790521 4.733605 31 C 5.590782 1.354272 4.064569 3.680066 3.702914 32 H 7.952349 6.961091 6.874312 4.771856 3.120364 33 H 6.806169 3.481018 4.952533 4.238558 2.136619 34 H 4.128337 4.779520 5.735234 0.975148 3.178469 35 H 2.837791 2.278316 6.221518 3.353204 4.120012 36 H 2.450070 7.229752 10.607878 6.052866 6.825099 37 H 4.422683 8.717404 11.368385 6.589506 7.259665 38 H 6.771041 10.801194 12.692699 7.999318 8.766897 39 H 7.117837 9.749216 9.775798 5.813090 7.429683 40 H 4.918187 7.365309 7.980422 3.633924 5.579454 41 H 6.558681 4.511669 2.591122 2.241078 3.758371 42 H 8.861224 4.504260 2.590845 5.982515 6.133357 43 H 7.348283 2.553601 4.506291 5.759891 5.467641 44 H 4.167772 2.309924 6.122813 3.357357 2.074377 45 H 3.484700 3.830973 6.766407 2.733645 2.037836 46 H 4.206721 4.647247 5.476981 2.604448 5.156886 47 H 3.461526 4.389917 6.575979 3.930743 5.951783 48 H 4.604808 3.472265 4.881724 3.344292 5.256543 6 7 8 9 10 6 N 0.000000 7 N 2.262275 0.000000 8 N 4.392036 6.385274 0.000000 9 N 9.124726 11.182066 7.629431 0.000000 10 C 1.320508 1.357094 5.678687 9.866440 0.000000 11 C 2.202685 1.319062 5.635642 11.285323 2.082943 12 C 2.424558 3.598245 3.366095 10.040096 3.463455 13 C 3.300578 4.398301 2.970285 10.015146 4.284145 14 C 4.595169 5.885990 2.478166 10.049555 5.711897 15 C 5.726431 6.912149 3.173529 10.360790 6.763416 16 C 4.673341 6.404356 1.303187 8.889409 5.944244 17 C 5.972198 8.006276 2.305026 7.757381 7.288810 18 C 5.180791 7.318050 1.377268 6.860350 6.480652 19 C 8.187594 10.307677 6.484671 1.161951 9.016261 20 C 5.562978 7.802216 2.460861 5.391485 6.772273 21 C 6.469433 8.728737 3.729522 4.830709 7.635416 22 C 7.195186 9.442933 4.874174 3.508842 8.247075 23 C 7.128278 9.320780 5.087009 2.591519 8.079969 24 C 6.311128 8.453706 4.248412 3.510392 7.262420 25 C 5.476914 7.655502 2.867806 4.832938 6.567763 26 C 4.055052 4.377870 4.428383 11.355524 4.679575 27 C 4.435585 4.464073 5.189897 11.531525 4.801592 28 C 5.529758 5.056219 6.539481 12.847837 5.665354 29 C 6.222608 5.541932 7.209841 13.932454 6.351626 30 C 5.958263 5.468360 6.687391 13.797073 6.259357 31 C 4.943142 4.909032 5.360561 12.573958 5.474683 32 H 2.099086 2.148947 6.289536 9.545207 1.081547 33 H 3.231404 2.146582 6.140620 12.238346 3.143313 34 H 3.185964 4.941425 1.941513 8.169679 4.304228 35 H 5.078388 6.140884 3.321268 10.944644 6.140711 36 H 6.839721 8.898102 3.348217 7.710931 8.141176 37 H 6.833329 9.057154 4.069267 5.635071 8.028844 38 H 8.024193 10.255822 5.833497 3.488320 9.045087 39 H 6.579205 8.595606 4.889348 3.491759 7.404297 40 H 5.072979 7.136870 2.519058 5.648351 6.138579 41 H 4.214845 4.498455 4.935088 10.727035 4.582260 42 H 7.172693 6.271193 8.283685 14.935603 7.181507 43 H 6.754045 6.154282 7.445877 14.706173 7.034215 44 H 3.252179 3.966896 4.089605 10.977373 4.115125 45 H 2.498599 4.181606 2.752048 9.220033 3.732616 46 H 5.616642 6.919533 2.991961 9.635816 6.630627 47 H 6.620441 7.906103 3.470248 10.534826 7.722262 48 H 6.084279 6.931736 4.180568 11.324814 6.980146 11 12 13 14 15 11 C 0.000000 12 C 2.524197 0.000000 13 C 3.366865 1.552560 0.000000 14 C 4.789026 2.543823 1.564106 0.000000 15 C 5.874695 3.914679 2.558086 1.532833 0.000000 16 C 5.437414 2.964910 2.519600 1.502960 2.479376 17 C 7.200008 4.782855 4.814958 3.911974 4.670219 18 C 6.644897 4.377305 4.268819 3.668894 4.346174 19 C 10.324397 8.962383 8.931396 8.919079 9.260985 20 C 7.348323 5.356506 5.282406 4.931866 5.477646 21 C 8.339926 6.399009 6.526758 6.143449 6.767391 22 C 9.213413 7.479183 7.594059 7.341496 7.882343 23 C 9.207905 7.671618 7.630327 7.541423 7.931591 24 C 8.317200 6.826485 6.598854 6.596658 6.869905 25 C 7.344724 5.627286 5.342651 5.234743 5.560280 26 C 3.298434 2.513348 1.523357 2.534175 2.996086 27 C 3.690080 3.577179 2.531288 3.620989 3.665194 28 C 4.362776 4.717715 3.806188 4.768771 4.660603 29 C 4.694938 5.076949 4.349044 5.121680 5.099490 30 C 4.387463 4.391023 3.847649 4.419455 4.639960 31 C 3.697254 3.108789 2.561770 3.121697 3.616467 32 H 3.127157 4.449207 5.211864 6.613129 7.612733 33 H 1.081278 2.862587 3.563437 4.867308 5.894824 34 H 4.315705 2.639956 1.921719 2.495074 3.093330 35 H 4.923656 2.741696 2.168107 1.094002 2.155352 36 H 8.122749 5.742337 5.874679 4.948362 5.669094 37 H 8.588517 6.550212 6.816349 6.308283 7.044707 38 H 10.053691 8.341373 8.556501 8.273509 8.862112 39 H 8.561322 7.284576 6.941644 7.073842 7.212865 40 H 6.789954 5.137388 4.623816 4.608641 4.786900 41 H 3.953784 3.813780 2.721029 3.861721 3.817860 42 H 5.527825 6.124582 5.432825 6.173139 6.064843 43 H 5.049838 5.072307 4.696639 5.093491 5.352813 44 H 2.737946 1.091749 2.187208 2.822851 4.230840 45 H 3.304291 1.091687 2.177053 2.724645 4.168351 46 H 6.034719 4.212468 2.775191 2.166007 1.092280 47 H 6.834541 4.710945 3.511392 2.172375 1.093173 48 H 5.861329 4.238084 2.825003 2.172949 1.092773 16 17 18 19 20 16 C 0.000000 17 C 2.431746 0.000000 18 C 2.227461 1.370949 0.000000 19 C 7.736816 6.609190 5.698423 0.000000 20 C 3.594245 2.534648 1.469006 4.229541 0.000000 21 C 4.719501 3.028400 2.501741 3.717047 1.401677 22 C 5.975195 4.405125 3.772648 2.451607 2.423061 23 C 6.323481 5.204807 4.268871 1.429571 2.799973 24 C 5.539663 4.940372 3.761745 2.452895 2.422871 25 C 4.156395 3.760494 2.484488 3.718998 1.401007 26 C 3.860440 6.241562 5.754748 10.299864 6.764846 27 C 4.871156 7.236564 6.556745 10.540895 7.376766 28 C 6.125687 8.528380 7.909322 11.877759 8.756887 29 C 6.573099 8.982713 8.551321 12.922615 9.549636 30 C 5.866406 8.208505 7.959484 12.736391 9.092911 31 C 4.523989 6.846297 6.605805 11.492753 7.762830 32 H 6.721901 7.873257 6.977844 8.788674 7.055322 33 H 5.727627 7.632687 7.207466 11.248807 8.057746 34 H 2.453495 4.202791 3.186942 7.108722 3.793338 35 H 2.118521 4.258264 4.329056 9.800461 5.699191 36 H 3.490885 1.080441 2.213592 6.602698 2.937229 37 H 4.825358 2.741375 2.727724 4.583049 2.161296 38 H 6.864272 5.070462 4.647896 2.671129 3.407142 39 H 6.182378 5.879822 4.631851 2.673878 3.406719 40 H 3.775272 4.028981 2.682903 4.594346 2.149946 41 H 4.889502 7.136627 6.280640 9.779530 6.914246 42 H 7.637986 10.049847 9.628365 13.941501 10.620686 43 H 6.509994 8.765728 8.658452 13.627302 9.866465 44 H 3.392042 5.149847 5.013078 9.884020 6.130815 45 H 2.543410 3.912834 3.524992 8.127933 4.472366 46 H 2.764335 4.797768 4.190031 8.573361 5.086197 47 H 2.690490 4.479842 4.393235 9.426839 5.578151 48 H 3.434021 5.703558 5.402467 10.240910 6.526008 21 22 23 24 25 21 C 0.000000 22 C 1.384630 0.000000 23 C 2.410628 1.401393 0.000000 24 C 2.786960 2.424531 1.400401 0.000000 25 C 2.413077 2.787722 2.411118 1.385712 0.000000 26 C 8.035565 9.078763 9.037500 7.930459 6.718197 27 C 8.706649 9.616946 9.376713 8.156702 7.069610 28 C 10.089616 11.000673 10.737114 9.495832 8.432498 29 C 10.845412 11.856135 11.719434 10.533224 9.388673 30 C 10.322992 11.433183 11.458966 10.367294 9.134493 31 C 8.967847 10.101410 10.187555 9.147520 7.883498 32 H 7.822719 8.264757 7.995246 7.236448 6.735821 33 H 9.080052 10.036554 10.083708 9.172255 8.120883 34 H 5.120251 6.011463 5.856776 4.739334 3.550947 35 H 6.799143 8.069128 8.399603 7.542585 6.167589 36 H 2.930227 4.249519 5.270835 5.281805 4.285871 37 H 1.085307 2.133576 3.389222 3.872003 3.401249 38 H 2.147997 1.084702 2.156413 3.406234 3.872383 39 H 3.871704 3.406563 2.155714 1.084758 2.148537 40 H 3.394388 3.871954 3.395183 2.144120 1.084256 41 H 8.261971 9.057636 8.685995 7.414075 6.428211 42 H 11.923216 12.923093 12.757900 11.551341 10.428440 43 H 11.049608 12.212016 12.321286 11.275919 10.010566 44 H 7.094941 8.252298 8.564995 7.786684 6.551104 45 H 5.412581 6.515583 6.817537 6.098015 4.905695 46 H 6.442239 7.428318 7.307066 6.149374 4.919835 47 H 6.775325 7.929594 8.083466 7.117684 5.807145 48 H 7.830424 8.932791 8.933760 7.821144 6.539322 26 27 28 29 30 26 C 0.000000 27 C 1.394822 0.000000 28 C 2.408753 1.386282 0.000000 29 C 2.825841 2.428713 1.386020 0.000000 30 C 2.443650 2.786419 2.383252 1.390733 0.000000 31 C 1.395760 2.380509 2.724329 2.395063 1.384782 32 H 5.656470 5.647361 6.487476 7.261905 7.269729 33 H 3.116358 3.588901 3.999484 4.028901 3.602548 34 H 3.194315 3.608095 4.993302 5.875109 5.633016 35 H 2.758543 4.037411 4.994559 5.048560 4.094846 36 H 7.295628 8.312603 9.599080 10.022466 9.203442 37 H 8.334890 9.146815 10.516073 11.157605 10.510806 38 H 10.057015 10.640466 12.026115 12.851931 12.382915 39 H 8.156565 8.198544 9.484408 10.614774 10.590405 40 H 5.898498 6.133928 7.474753 8.480370 8.318164 41 H 2.145842 1.082851 2.148982 3.405161 3.869198 42 H 3.909732 3.404344 2.146684 1.084124 2.164975 43 H 3.410655 3.870343 3.381506 2.165067 1.084484 44 H 2.726923 3.970453 4.906009 4.961027 4.030897 45 H 3.458865 4.487694 5.711351 6.130430 5.424342 46 H 3.318780 3.652560 4.737412 5.442900 5.224620 47 H 4.006396 4.727228 5.642461 5.964071 5.409838 48 H 2.663601 3.189936 3.930070 4.239856 3.852807 31 32 33 34 35 31 C 0.000000 32 H 6.518073 0.000000 33 H 3.114597 4.158596 0.000000 34 H 4.432917 4.934984 4.895502 0.000000 35 H 2.823217 7.115672 4.802686 3.495178 0.000000 36 H 7.843684 8.673528 8.563222 5.244048 5.201905 37 H 9.133070 8.281847 9.266866 5.648245 6.810469 38 H 11.035543 9.018213 10.882479 7.035008 8.938693 39 H 9.447086 7.291279 9.437476 5.025227 8.082340 40 H 7.125915 6.379003 7.523315 2.764383 5.624661 41 H 3.368393 5.286719 4.127791 3.165707 4.518987 42 H 3.389621 8.050151 4.795990 6.928809 6.056241 43 H 2.134982 8.064302 4.136017 6.554082 4.565694 44 H 2.791451 5.150154 2.707821 3.631290 2.575067 45 H 4.097699 4.578466 3.800614 2.544321 3.015585 46 H 4.245819 7.373356 6.205964 2.667691 3.061572 47 H 4.429048 8.565873 6.828078 3.905546 2.518151 48 H 3.067337 7.875758 5.716108 3.761774 2.475619 36 37 38 39 40 36 H 0.000000 37 H 2.312012 0.000000 38 H 4.712031 2.459795 0.000000 39 H 6.296044 4.956703 4.300598 0.000000 40 H 4.756195 4.296892 4.956626 2.475683 0.000000 41 H 8.213636 8.813294 10.102875 7.353867 5.447670 42 H 11.085586 12.240979 13.924036 11.591814 9.500110 43 H 9.711050 11.153690 13.130225 11.551687 9.236382 44 H 6.042935 7.105848 9.061246 8.301262 6.105267 45 H 4.819997 5.511394 7.335226 6.671459 4.591454 46 H 5.808678 6.878057 8.454601 6.376372 4.038687 47 H 5.369596 6.962349 8.860344 7.536562 5.148453 48 H 6.699498 8.109287 9.922965 8.087791 5.700408 41 42 43 44 45 41 H 0.000000 42 H 4.289681 0.000000 43 H 4.953184 2.525000 0.000000 44 H 4.455229 5.960254 4.510858 0.000000 45 H 4.563712 7.189084 6.072875 1.774189 0.000000 46 H 3.492662 6.399533 6.059967 4.763011 4.394093 47 H 4.896145 6.879736 5.989911 4.921874 4.815618 48 H 3.553255 5.138135 4.550646 4.418213 4.729797 46 47 48 46 H 0.000000 47 H 1.776289 0.000000 48 H 1.773826 1.772159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311945 0.0725260 0.0655735 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4447843562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000172 0.000282 -0.000496 Rot= 1.000000 -0.000015 -0.000003 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3138 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3132 1504. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73950976 A.U. after 8 cycles NFock= 8 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 0.000043951 0.000035302 0.000028883 2 9 -0.000013023 0.000034202 -0.000001088 3 9 -0.000028158 0.000012056 0.000015474 4 8 -0.000002471 0.000077912 -0.000020264 5 7 -0.000064766 -0.000073202 0.000002889 6 7 0.000023156 0.000031078 -0.000094135 7 7 -0.000009505 -0.000062034 0.000016485 8 7 -0.000036520 -0.000062018 0.000033713 9 7 -0.000025133 0.000053235 0.000069505 10 6 0.000093535 0.000051811 0.000079802 11 6 -0.000017016 0.000065385 -0.000016492 12 6 0.000010815 0.000088614 0.000023159 13 6 0.000081874 -0.000058243 -0.000013449 14 6 -0.000034664 -0.000048973 0.000025774 15 6 -0.000023333 -0.000011929 -0.000013449 16 6 -0.000117161 -0.000028749 -0.000005077 17 6 -0.000014444 -0.000034195 0.000009185 18 6 -0.000009308 0.000025939 0.000000557 19 6 0.000045977 -0.000099927 -0.000158066 20 6 -0.000019037 0.000014097 -0.000001102 21 6 -0.000006532 -0.000013060 0.000041358 22 6 -0.000047620 0.000031817 -0.000014090 23 6 -0.000008131 0.000036109 0.000084206 24 6 0.000008297 0.000004493 -0.000024192 25 6 0.000042480 -0.000020148 -0.000005899 26 6 0.000007181 0.000041332 -0.000016948 27 6 -0.000002076 0.000008808 0.000008015 28 6 0.000051934 -0.000015589 -0.000047163 29 6 -0.000023693 0.000012003 0.000021873 30 6 -0.000004701 0.000005548 -0.000001201 31 6 0.000024513 -0.000015249 -0.000047571 32 1 0.000005992 0.000001086 0.000005348 33 1 -0.000001892 -0.000015493 -0.000001994 34 1 0.000079316 -0.000015692 0.000014179 35 1 0.000007243 -0.000045588 0.000016186 36 1 -0.000006870 -0.000005745 0.000000203 37 1 -0.000000115 -0.000005729 0.000005147 38 1 -0.000008186 0.000002317 0.000005130 39 1 0.000008714 -0.000000433 -0.000006811 40 1 0.000006116 -0.000002510 0.000003423 41 1 -0.000006248 -0.000002045 0.000007226 42 1 0.000005721 -0.000000549 -0.000003834 43 1 -0.000001248 0.000000282 -0.000000523 44 1 -0.000011682 -0.000019050 0.000002634 45 1 -0.000010770 0.000018501 -0.000016666 46 1 -0.000002774 0.000003140 -0.000002590 47 1 0.000009150 0.000006827 -0.000002674 48 1 0.000001113 -0.000005743 -0.000005076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158066 RMS 0.000036582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255945 RMS 0.000036924 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= 1.83D-07 DEPred=-4.43D-07 R=-4.14D-01 Trust test=-4.14D-01 RLast= 6.55D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00245 0.00326 0.00525 0.00760 0.00927 Eigenvalues --- 0.01122 0.01166 0.01310 0.01517 0.01600 Eigenvalues --- 0.01715 0.01758 0.01800 0.01911 0.02065 Eigenvalues --- 0.02080 0.02116 0.02141 0.02148 0.02181 Eigenvalues --- 0.02183 0.02185 0.02191 0.02211 0.02214 Eigenvalues --- 0.02219 0.02236 0.02241 0.02251 0.02260 Eigenvalues --- 0.02264 0.02269 0.02353 0.02451 0.02467 Eigenvalues --- 0.02526 0.03059 0.03796 0.04208 0.04611 Eigenvalues --- 0.05038 0.05406 0.05550 0.05589 0.05642 Eigenvalues --- 0.05903 0.06904 0.07949 0.09574 0.12712 Eigenvalues --- 0.15504 0.15796 0.15946 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16043 0.16290 0.17178 Eigenvalues --- 0.18766 0.18794 0.20314 0.21994 0.22012 Eigenvalues --- 0.22277 0.22616 0.23064 0.23423 0.23531 Eigenvalues --- 0.23823 0.23948 0.24523 0.24862 0.24989 Eigenvalues --- 0.24996 0.24999 0.25084 0.25171 0.25274 Eigenvalues --- 0.26941 0.27450 0.28398 0.29183 0.29769 Eigenvalues --- 0.30589 0.31091 0.33494 0.34425 0.34482 Eigenvalues --- 0.34524 0.34576 0.34614 0.34790 0.35328 Eigenvalues --- 0.35381 0.35419 0.35453 0.35483 0.35497 Eigenvalues --- 0.35631 0.35786 0.35857 0.35870 0.35978 Eigenvalues --- 0.36727 0.38723 0.41113 0.41721 0.42442 Eigenvalues --- 0.43005 0.43262 0.45166 0.45561 0.46615 Eigenvalues --- 0.46734 0.46820 0.47015 0.47051 0.47652 Eigenvalues --- 0.47761 0.48120 0.48428 0.50161 0.52256 Eigenvalues --- 0.52630 0.53865 0.54457 0.56678 0.59404 Eigenvalues --- 0.63159 0.64351 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.50486711D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.45736 0.34555 -0.12923 3.00000 -0.89024 RFO-DIIS coefs: -0.60645 -0.34736 -0.82963 Iteration 1 RMS(Cart)= 0.00272072 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28220 0.00000 0.00048 -0.00064 -0.00016 3.28204 R2 3.23930 -0.00001 -0.00004 0.00010 0.00006 3.23936 R3 2.55920 0.00002 0.00003 0.00007 0.00010 2.55930 R4 2.53273 -0.00003 -0.00023 0.00007 -0.00015 2.53258 R5 2.64551 0.00003 -0.00008 -0.00015 -0.00023 2.64528 R6 1.84276 0.00001 -0.00039 0.00041 0.00003 1.84279 R7 2.54764 0.00003 0.00019 -0.00022 -0.00003 2.54761 R8 2.54411 0.00003 0.00012 -0.00008 0.00004 2.54415 R9 2.72559 0.00003 -0.00003 -0.00020 -0.00023 2.72535 R10 2.49540 0.00002 -0.00004 0.00008 0.00004 2.49544 R11 2.56454 -0.00001 0.00001 -0.00006 -0.00005 2.56448 R12 2.49267 0.00004 -0.00002 -0.00002 -0.00004 2.49262 R13 2.46267 0.00002 -0.00017 0.00020 0.00004 2.46270 R14 2.60266 0.00001 0.00002 -0.00004 -0.00003 2.60263 R15 2.19577 0.00000 0.00001 -0.00004 -0.00003 2.19573 R16 2.04383 0.00001 0.00002 -0.00000 0.00002 2.04385 R17 2.04332 -0.00000 -0.00001 0.00005 0.00004 2.04336 R18 2.93391 0.00006 0.00024 -0.00025 -0.00001 2.93390 R19 2.06311 -0.00000 -0.00006 0.00012 0.00005 2.06316 R20 2.06299 -0.00002 -0.00004 0.00012 0.00007 2.06306 R21 2.95573 0.00026 0.00032 -0.00036 -0.00005 2.95568 R22 2.87873 0.00009 0.00027 -0.00023 0.00004 2.87877 R23 2.89664 0.00002 -0.00002 0.00002 0.00000 2.89664 R24 2.84018 0.00010 0.00002 -0.00001 0.00001 2.84020 R25 2.06736 -0.00004 -0.00001 0.00005 0.00003 2.06740 R26 2.06411 -0.00001 -0.00003 0.00003 0.00001 2.06412 R27 2.06580 -0.00001 -0.00004 0.00004 0.00000 2.06580 R28 2.06504 0.00000 0.00002 -0.00001 0.00001 2.06506 R29 2.59072 -0.00001 0.00001 -0.00002 -0.00001 2.59071 R30 2.04174 0.00001 0.00002 -0.00002 -0.00000 2.04174 R31 2.77602 -0.00000 -0.00001 -0.00003 -0.00004 2.77598 R32 2.70150 -0.00002 -0.00008 0.00012 0.00004 2.70154 R33 2.64879 0.00003 0.00005 -0.00009 -0.00003 2.64875 R34 2.64752 0.00004 0.00011 -0.00016 -0.00004 2.64748 R35 2.61657 -0.00003 -0.00005 -0.00000 -0.00006 2.61652 R36 2.05093 -0.00000 0.00001 0.00001 0.00002 2.05096 R37 2.64825 0.00005 0.00010 -0.00009 0.00001 2.64825 R38 2.04979 0.00001 0.00002 -0.00000 0.00002 2.04981 R39 2.64638 0.00001 0.00007 -0.00011 -0.00004 2.64634 R40 2.61862 -0.00003 -0.00008 0.00005 -0.00003 2.61859 R41 2.04990 0.00001 0.00003 -0.00001 0.00002 2.04992 R42 2.04895 -0.00000 0.00000 0.00001 0.00001 2.04895 R43 2.63583 0.00001 0.00008 -0.00012 -0.00004 2.63580 R44 2.63760 0.00004 0.00000 0.00000 0.00000 2.63761 R45 2.61969 0.00003 0.00006 -0.00000 0.00005 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00001 2.04628 R47 2.61920 0.00001 0.00009 -0.00009 -0.00001 2.61919 R48 2.62811 -0.00001 -0.00009 0.00011 0.00002 2.62813 R49 2.04870 0.00000 0.00003 -0.00004 -0.00001 2.04869 R50 2.61686 -0.00001 0.00002 -0.00007 -0.00005 2.61681 R51 2.04938 0.00000 -0.00000 0.00001 0.00001 2.04939 A1 1.56380 0.00004 -0.00004 0.00012 0.00008 1.56388 A2 1.86137 0.00014 0.00053 -0.00053 -0.00000 1.86137 A3 1.91409 -0.00006 -0.00033 0.00019 -0.00014 1.91395 A4 2.10519 0.00005 -0.00044 0.00081 0.00037 2.10555 A5 2.26306 0.00001 0.00072 -0.00091 -0.00020 2.26286 A6 1.78563 0.00009 0.00047 -0.00021 0.00026 1.78589 A7 1.78385 0.00006 0.00038 -0.00014 0.00023 1.78409 A8 1.96130 0.00002 -0.00013 0.00020 0.00007 1.96137 A9 2.01260 -0.00008 -0.00049 0.00018 -0.00031 2.01229 A10 2.12067 0.00004 0.00029 -0.00013 0.00015 2.12082 A11 2.14990 0.00004 0.00020 -0.00005 0.00016 2.15005 A12 1.92859 -0.00001 -0.00003 -0.00001 -0.00005 1.92854 A13 2.14586 -0.00001 -0.00012 0.00009 -0.00003 2.14583 A14 2.20870 0.00001 0.00016 -0.00008 0.00008 2.20878 A15 1.96610 -0.00002 -0.00030 0.00020 -0.00009 1.96600 A16 1.90427 0.00001 0.00059 -0.00070 -0.00011 1.90415 A17 1.85425 0.00001 -0.00016 0.00041 0.00025 1.85450 A18 1.92680 -0.00001 -0.00008 -0.00014 -0.00022 1.92658 A19 1.91295 0.00001 0.00012 0.00004 0.00016 1.91311 A20 1.89709 -0.00001 -0.00018 0.00022 0.00003 1.89712 A21 1.92032 -0.00003 0.00005 0.00013 0.00018 1.92050 A22 1.92600 0.00008 -0.00023 0.00031 0.00007 1.92607 A23 1.86948 -0.00003 0.00002 -0.00002 0.00000 1.86948 A24 1.90960 0.00003 0.00023 -0.00024 -0.00001 1.90959 A25 1.91268 -0.00003 -0.00014 -0.00006 -0.00020 1.91248 A26 1.92548 -0.00003 0.00006 -0.00012 -0.00005 1.92543 A27 1.94389 -0.00005 -0.00019 0.00011 -0.00008 1.94381 A28 1.92780 0.00019 0.00014 -0.00011 0.00003 1.92783 A29 1.88492 -0.00005 0.00013 -0.00024 -0.00011 1.88481 A30 1.91132 -0.00007 0.00025 -0.00030 -0.00006 1.91126 A31 1.90469 0.00003 -0.00007 0.00016 0.00009 1.90477 A32 1.89014 -0.00006 -0.00026 0.00040 0.00014 1.89028 A33 1.92102 -0.00000 -0.00005 -0.00014 -0.00020 1.92082 A34 1.92889 -0.00000 -0.00003 0.00015 0.00013 1.92902 A35 1.93010 0.00001 -0.00002 0.00008 0.00007 1.93017 A36 1.89781 0.00000 0.00009 -0.00009 0.00000 1.89782 A37 1.89446 -0.00000 0.00002 -0.00010 -0.00007 1.89438 A38 1.89071 -0.00000 -0.00001 0.00009 0.00008 1.89079 A39 1.98195 -0.00005 0.00003 -0.00009 -0.00007 1.98188 A40 2.13872 -0.00003 -0.00063 0.00105 0.00041 2.13913 A41 2.16224 0.00008 0.00063 -0.00096 -0.00034 2.16190 A42 1.92774 -0.00003 -0.00009 0.00002 -0.00007 1.92767 A43 2.10851 0.00001 0.00023 -0.00024 -0.00001 2.10850 A44 2.24662 0.00002 -0.00014 0.00022 0.00007 2.24669 A45 1.98991 0.00001 0.00024 -0.00025 -0.00002 1.98989 A46 2.08806 -0.00001 -0.00011 0.00007 -0.00004 2.08802 A47 2.20509 -0.00000 -0.00013 0.00019 0.00006 2.20515 A48 2.11611 0.00000 0.00004 -0.00001 0.00004 2.11615 A49 2.09265 -0.00001 -0.00011 0.00010 -0.00001 2.09265 A50 2.07442 0.00001 0.00006 -0.00009 -0.00003 2.07439 A51 2.10889 -0.00001 -0.00005 0.00006 0.00001 2.10890 A52 2.09719 0.00001 0.00000 -0.00001 -0.00001 2.09718 A53 2.07693 -0.00000 0.00005 -0.00004 0.00000 2.07693 A54 2.09131 -0.00000 -0.00001 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-0.00002 -0.00033 0.00056 0.00023 -1.02943 D44 1.03439 -0.00001 -0.00048 0.00083 0.00035 1.03473 D45 1.02008 0.00000 -0.00062 0.00124 0.00061 1.02069 D46 -3.13514 0.00001 -0.00035 0.00086 0.00051 -3.13463 D47 -1.07109 0.00002 -0.00050 0.00113 0.00063 -1.07047 D48 -0.02130 0.00005 -0.00203 0.00268 0.00065 -0.02065 D49 3.13955 0.00006 -0.00252 0.00335 0.00083 3.14037 D50 2.06147 -0.00001 -0.00204 0.00279 0.00075 2.06222 D51 -1.06088 -0.00001 -0.00253 0.00346 0.00093 -1.05994 D52 -2.11809 -0.00001 -0.00180 0.00239 0.00059 -2.11750 D53 1.04276 -0.00001 -0.00228 0.00305 0.00077 1.04352 D54 1.00132 0.00008 0.00049 -0.00101 -0.00052 1.00080 D55 3.09784 0.00008 0.00056 -0.00112 -0.00056 3.09728 D56 -1.09180 0.00008 0.00051 -0.00085 -0.00034 -1.09214 D57 -1.13617 -0.00008 0.00027 -0.00073 -0.00046 -1.13663 D58 0.96035 -0.00009 0.00034 -0.00084 -0.00050 0.95985 D59 3.05389 -0.00009 0.00029 -0.00058 -0.00028 3.05361 D60 3.08075 0.00001 0.00049 -0.00114 -0.00065 3.08010 D61 -1.10592 0.00001 0.00056 -0.00125 -0.00069 -1.10661 D62 0.98762 0.00001 0.00051 -0.00098 -0.00047 0.98716 D63 2.36541 -0.00002 0.00039 -0.00271 -0.00232 2.36309 D64 -0.80288 -0.00003 0.00080 -0.00274 -0.00194 -0.80482 D65 -1.77072 -0.00000 0.00041 -0.00285 -0.00244 -1.77316 D66 1.34417 -0.00001 0.00082 -0.00288 -0.00206 1.34211 D67 0.30457 -0.00004 0.00031 -0.00260 -0.00229 0.30228 D68 -2.86373 -0.00005 0.00072 -0.00262 -0.00190 -2.86563 D69 -0.01231 -0.00002 -0.00010 0.00006 -0.00004 -0.01236 D70 -3.13714 -0.00001 -0.00005 0.00014 0.00009 -3.13705 D71 3.10196 -0.00001 -0.00017 0.00010 -0.00007 3.10189 D72 -0.02287 0.00000 -0.00012 0.00018 0.00007 -0.02280 D73 2.86804 0.00001 -0.00104 0.00216 0.00111 2.86915 D74 -0.27625 0.00001 -0.00105 0.00208 0.00103 -0.27522 D75 -0.29117 0.00001 -0.00110 0.00207 0.00097 -0.29020 D76 2.84773 0.00000 -0.00110 0.00199 0.00089 2.84862 D77 3.12715 0.00000 -0.00011 0.00004 -0.00007 3.12708 D78 -0.03495 0.00000 -0.00015 0.00005 -0.00010 -0.03505 D79 -0.01178 0.00000 -0.00011 0.00012 0.00001 -0.01177 D80 3.10931 0.00000 -0.00015 0.00013 -0.00002 3.10929 D81 -3.13025 -0.00000 0.00009 -0.00001 0.00008 -3.13017 D82 0.00405 0.00000 0.00012 -0.00005 0.00007 0.00412 D83 0.00871 -0.00000 0.00008 -0.00008 -0.00000 0.00871 D84 -3.14017 0.00000 0.00012 -0.00012 -0.00001 -3.14018 D85 0.00635 -0.00000 0.00005 -0.00010 -0.00005 0.00630 D86 3.13804 0.00000 0.00004 -0.00002 0.00001 3.13805 D87 -3.11497 -0.00000 0.00009 -0.00011 -0.00002 -3.11499 D88 0.01671 0.00000 0.00007 -0.00003 0.00004 0.01676 D89 3.14069 0.00000 0.00006 0.00012 0.00018 3.14086 D90 0.00227 0.00000 0.00004 0.00005 0.00009 0.00236 D91 0.00894 0.00000 0.00007 0.00004 0.00011 0.00905 D92 -3.12948 -0.00000 0.00005 -0.00003 0.00002 -3.12946 D93 3.13949 -0.00001 -0.00008 -0.00008 -0.00017 3.13932 D94 0.00069 -0.00000 -0.00005 -0.00009 -0.00014 0.00054 D95 -0.00529 -0.00000 -0.00007 -0.00001 -0.00008 -0.00536 D96 3.13910 -0.00000 -0.00004 -0.00002 -0.00005 3.13904 D97 -0.00028 0.00000 0.00000 0.00003 0.00004 -0.00025 D98 -3.13453 0.00000 -0.00003 0.00007 0.00004 -3.13449 D99 3.13850 0.00000 -0.00003 0.00004 0.00001 3.13851 D100 0.00426 -0.00000 -0.00006 0.00008 0.00002 0.00427 D101 -3.12408 -0.00000 -0.00011 0.00012 0.00001 -3.12407 D102 0.01274 0.00000 -0.00025 0.00018 -0.00007 0.01267 D103 -0.00069 -0.00000 0.00035 -0.00051 -0.00016 -0.00085 D104 3.13612 0.00000 0.00021 -0.00045 -0.00024 3.13588 D105 -0.01520 0.00001 -0.00017 0.00012 -0.00005 -0.01526 D106 3.12337 -0.00000 0.00004 -0.00007 -0.00004 3.12333 D107 -3.13812 0.00002 -0.00064 0.00077 0.00012 -3.13800 D108 0.00045 0.00000 -0.00044 0.00058 0.00014 0.00059 D109 -3.14116 0.00000 -0.00010 0.00015 0.00006 -3.14110 D110 0.00047 0.00000 -0.00004 0.00016 0.00012 0.00059 D111 0.00526 -0.00000 0.00004 0.00010 0.00014 0.00541 D112 -3.13629 -0.00000 0.00010 0.00010 0.00020 -3.13609 D113 -3.14152 0.00000 -0.00014 0.00016 0.00002 -3.14150 D114 -0.00097 -0.00000 0.00002 0.00001 0.00003 -0.00094 D115 0.00003 -0.00000 -0.00020 0.00015 -0.00004 -0.00001 D116 3.14059 -0.00000 -0.00004 0.00000 -0.00003 3.14055 D117 -0.00028 -0.00000 0.00011 -0.00010 0.00001 -0.00027 D118 -3.14086 -0.00000 0.00023 -0.00020 0.00003 -3.14083 D119 -3.14082 -0.00000 -0.00005 0.00006 0.00000 -3.14082 D120 0.00178 -0.00000 0.00007 -0.00005 0.00002 0.00180 D121 3.13866 -0.00001 0.00041 -0.00046 -0.00005 3.13861 D122 0.00004 0.00000 0.00022 -0.00028 -0.00007 -0.00003 D123 -0.00392 -0.00001 0.00029 -0.00036 -0.00007 -0.00399 D124 3.14064 0.00000 0.00009 -0.00018 -0.00008 3.14056 Item Value Threshold Converged? Maximum Force 0.000256 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.013965 0.000006 NO RMS Displacement 0.002721 0.000004 NO Predicted change in Energy=-8.305953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963860 7.966012 6.681706 2 9 0 -2.021862 10.801913 2.801138 3 9 0 2.363598 9.401547 -0.056798 4 8 0 1.081236 8.430798 4.451244 5 7 0 1.116064 11.184866 5.102458 6 7 0 2.091467 10.911777 5.992111 7 7 0 2.739238 12.561546 4.586579 8 7 0 -0.484623 7.383425 6.487687 9 7 0 3.759861 4.225111 11.985641 10 6 0 3.038993 11.762055 5.641372 11 6 0 1.520902 12.165037 4.273049 12 6 0 -0.113719 10.431509 5.105760 13 6 0 -0.058686 9.193301 4.170755 14 6 0 -1.350426 8.334067 4.369435 15 6 0 -1.353025 7.108317 3.449048 16 6 0 -1.469741 7.887979 5.799708 17 6 0 -2.182826 7.275628 8.042520 18 6 0 -0.861492 7.036500 7.766141 19 6 0 2.980475 4.705735 11.270348 20 6 0 0.126518 6.448108 8.680225 21 6 0 -0.109628 6.380176 10.060177 22 6 0 0.820215 5.808306 10.911926 23 6 0 2.017495 5.296160 10.394107 24 6 0 2.268695 5.367881 9.018309 25 6 0 1.329730 5.939056 8.174354 26 6 0 0.053989 9.651938 2.722432 27 6 0 1.171649 9.309206 1.961612 28 6 0 1.278859 9.746698 0.650521 29 6 0 0.305119 10.527109 0.047341 30 6 0 -0.814440 10.876919 0.794599 31 6 0 -0.919217 10.438331 2.103877 32 1 0 3.979894 11.810636 6.172515 33 1 0 0.902451 12.553492 3.475661 34 1 0 0.933249 8.016861 5.321703 35 1 0 -2.214030 8.962426 4.132300 36 1 0 -2.732752 7.065079 8.948390 37 1 0 -1.021130 6.795043 10.478466 38 1 0 0.631791 5.762343 11.979158 39 1 0 3.196817 4.973296 8.618790 40 1 0 1.519384 5.989614 7.108007 41 1 0 1.952968 8.704646 2.405016 42 1 0 0.425000 10.850910 -0.980325 43 1 0 -1.608683 11.484919 0.375515 44 1 0 -0.936305 11.089139 4.817923 45 1 0 -0.269944 10.106044 6.136065 46 1 0 -0.462771 6.501945 3.630267 47 1 0 -2.239049 6.494371 3.630870 48 1 0 -1.356807 7.415236 2.400259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897806 0.000000 3 F 8.709191 5.418587 0.000000 4 O 4.642606 4.239605 4.786361 0.000000 5 N 5.431467 3.910154 5.599508 2.830227 0.000000 6 N 5.891469 5.207096 6.240525 3.090322 1.348136 7 N 7.617994 5.380723 5.629179 4.453130 2.189994 8 N 2.554147 5.257357 7.417241 2.774167 4.351093 9 N 9.345294 12.690065 13.182010 9.034931 10.139333 10 C 7.178195 5.882266 6.204620 4.043079 2.078757 11 C 6.598980 4.071340 5.205246 3.764253 1.346309 12 C 4.084799 3.014878 5.818069 2.420569 1.442195 13 C 4.031272 2.884015 4.876785 1.399824 2.492878 14 C 2.843455 3.000107 5.875800 2.434960 3.840306 15 C 3.712211 3.809170 5.600281 2.946011 5.044643 16 C 1.736779 4.217495 7.161287 2.936067 4.247589 17 C 1.714193 6.319230 9.528297 4.988565 5.899897 18 C 2.541642 6.338457 8.785956 4.087395 5.311768 19 C 8.186585 11.572133 12.277435 7.998961 9.137726 20 C 3.981024 7.624619 9.490148 4.767266 6.018015 21 C 4.698466 8.712177 10.844294 6.089609 7.011872 22 C 6.072041 9.939738 11.645013 6.977536 7.921165 23 C 6.761947 10.211899 11.233673 6.783815 7.968123 24 C 6.292030 9.305417 9.931618 5.625798 7.106319 25 C 4.977094 7.984484 8.989415 4.486878 6.082822 26 C 5.256007 2.374403 3.622307 2.352703 3.023640 27 C 6.417623 3.623740 2.345901 2.641598 3.658702 28 C 7.585954 4.078405 1.340182 4.026927 4.681300 29 C 7.826893 3.615765 2.348419 4.938750 5.161830 30 C 6.910240 2.343009 3.605763 4.790423 4.730680 31 C 5.590120 1.354323 4.064518 3.679963 3.700158 32 H 7.953372 6.957354 6.871715 4.773708 3.120598 33 H 6.802357 3.474855 4.954592 4.240322 2.136641 34 H 4.127911 4.779376 5.735114 0.975163 3.180841 35 H 2.838055 2.278735 6.220615 3.353078 4.119463 36 H 2.450092 7.228970 10.607794 6.052770 6.824752 37 H 4.422755 8.717674 11.368467 6.589616 7.262204 38 H 6.771105 10.801629 12.692801 7.999509 8.770820 39 H 7.117766 9.749485 9.775965 5.813643 7.434900 40 H 4.918064 7.365307 7.980502 3.634521 5.583506 41 H 6.558266 4.511619 2.591296 2.240973 3.758735 42 H 8.860798 4.504331 2.590699 5.982436 6.131015 43 H 7.347602 2.553598 4.506257 5.759765 5.464272 44 H 4.163963 2.308323 6.123744 3.357335 2.074209 45 H 3.483482 3.830820 6.766344 2.733269 2.037945 46 H 4.208351 4.648435 5.476358 2.603543 5.156532 47 H 3.463910 4.392100 6.575328 3.930275 5.951732 48 H 4.606165 3.474562 4.880981 3.343944 5.256147 6 7 8 9 10 6 N 0.000000 7 N 2.262049 0.000000 8 N 4.396715 6.389087 0.000000 9 N 9.133316 11.193032 7.630079 0.000000 10 C 1.320529 1.357066 5.683706 9.878003 0.000000 11 C 2.202585 1.319039 5.638312 11.293337 2.083099 12 C 2.424690 3.598052 3.367210 10.042748 3.463644 13 C 3.300554 4.398450 2.970732 10.016819 4.284487 14 C 4.596117 5.885923 2.477968 10.050132 5.712786 15 C 5.726954 6.912185 3.172245 10.359919 6.764125 16 C 4.675744 6.405421 1.303206 8.889945 5.946614 17 C 5.974558 8.006946 2.304999 7.756894 7.291155 18 C 5.185067 7.321271 1.377255 6.860394 6.485314 19 C 8.195430 10.317206 6.484657 1.161933 9.026652 20 C 5.568781 7.807584 2.460800 5.391537 6.779024 21 C 6.475290 8.734166 3.729586 4.829562 7.642269 22 C 7.201811 9.449811 4.874166 3.507263 8.255231 23 C 7.135698 9.329208 5.086982 2.591519 8.089484 24 C 6.318549 8.462296 4.248203 3.512060 7.272037 25 C 5.483647 7.662651 2.867564 4.834156 6.576085 26 C 4.053309 4.376235 4.428702 11.357421 4.677933 27 C 4.433872 4.463799 5.190108 11.533778 4.800425 28 C 5.527235 5.054565 6.539681 12.850223 5.662891 29 C 6.219269 5.537920 7.210028 13.934614 6.347626 30 C 5.954800 5.463123 6.687640 13.798921 6.254888 31 C 4.940317 4.904707 5.360887 12.575657 5.471155 32 H 2.099202 2.149020 6.295351 9.559343 1.081558 33 H 3.231332 2.146623 6.142138 12.245264 3.143483 34 H 3.189272 4.945318 1.941937 8.171608 4.308460 35 H 5.078993 6.139618 3.321436 10.945524 6.140804 36 H 6.841766 8.898272 3.348207 7.710016 8.143157 37 H 6.838358 9.061306 4.069441 5.633295 8.034506 38 H 8.030694 10.262588 5.833570 3.485391 9.053104 39 H 6.586866 8.605211 4.889103 3.494637 7.414660 40 H 5.079389 7.143944 2.518640 5.650180 6.146650 41 H 4.214007 4.500346 4.935147 10.729375 4.582707 42 H 7.169079 6.266769 8.283844 14.937832 7.177048 43 H 6.750241 6.147895 7.446100 14.707859 7.029008 44 H 3.252319 3.966248 4.089552 10.979301 4.115079 45 H 2.499238 4.181576 2.753612 9.221836 3.733116 46 H 5.616855 6.919983 2.990374 9.634671 6.631414 47 H 6.621353 7.906159 3.468405 10.532743 7.723234 48 H 6.084225 6.931240 4.179567 11.324166 6.980165 11 12 13 14 15 11 C 0.000000 12 C 2.523988 0.000000 13 C 3.367013 1.552554 0.000000 14 C 4.788543 2.543793 1.564081 0.000000 15 C 5.874424 3.914611 2.557994 1.532834 0.000000 16 C 5.437634 2.964777 2.519609 1.502968 2.479334 17 C 7.199503 4.781772 4.814562 3.912127 4.670819 18 C 6.646758 4.377542 4.268851 3.668835 4.345579 19 C 10.331202 8.964412 8.931907 8.918750 9.258746 20 C 7.351924 5.357425 5.282585 4.931645 5.476326 21 C 8.343506 6.399966 6.526987 6.143437 6.766333 22 C 9.218117 7.480495 7.594343 7.341344 7.880835 23 C 9.213871 7.673363 7.630750 7.541117 7.929576 24 C 8.323341 6.828196 6.599191 6.596084 6.867507 25 C 7.349801 5.628672 5.342903 5.234188 5.558135 26 C 3.297259 2.513188 1.523379 2.534124 2.996275 27 C 3.690594 3.577346 2.531298 3.620686 3.664745 28 C 4.362299 4.717774 3.806221 4.768540 4.660431 29 C 4.692286 5.076630 4.349017 5.121597 5.099921 30 C 4.383228 4.390388 3.847618 4.419596 4.640962 31 C 3.693373 3.108082 2.561757 3.121957 3.617549 32 H 3.127333 4.449452 5.212256 6.614373 7.613744 33 H 1.081299 2.862278 3.563401 4.865987 5.893879 34 H 4.318840 2.640701 1.921621 2.494515 3.091818 35 H 4.922017 2.741739 2.168015 1.094020 2.155431 36 H 8.121697 5.740905 5.874161 4.948534 5.669946 37 H 8.591040 6.550821 6.816536 6.308510 7.044219 38 H 10.058286 8.342691 8.556833 8.273502 8.860809 39 H 8.568273 7.286503 6.942029 7.073134 7.210106 40 H 6.795060 5.138720 4.623998 4.607824 4.784372 41 H 3.956075 3.814088 2.720913 3.861176 3.816786 42 H 5.525022 6.124259 5.432794 6.173052 6.065288 43 H 5.044565 5.071470 4.696579 5.093718 5.354120 44 H 2.737209 1.091776 2.187063 2.821889 4.230179 45 H 3.304151 1.091724 2.177194 2.725496 4.168872 46 H 6.034794 4.211935 2.774673 2.165865 1.092283 47 H 6.834185 4.710986 3.511365 2.172467 1.093174 48 H 5.860816 4.238267 2.825117 2.173003 1.092781 16 17 18 19 20 16 C 0.000000 17 C 2.431804 0.000000 18 C 2.227519 1.370946 0.000000 19 C 7.736860 6.609305 5.698478 0.000000 20 C 3.594253 2.534666 1.468986 4.229618 0.000000 21 C 4.719637 3.028354 2.501732 3.717123 1.401659 22 C 5.975258 4.405086 3.772607 2.451705 2.423025 23 C 6.323515 5.204897 4.268905 1.429591 2.800030 24 C 5.539512 4.940416 3.761687 2.452906 2.422831 25 C 4.156234 3.760566 2.484446 3.719035 1.400984 26 C 3.860432 6.241276 5.754791 10.300297 6.764990 27 C 4.871119 7.236393 6.556783 10.541174 7.376851 28 C 6.125664 8.528252 7.909381 11.878026 8.756981 29 C 6.573041 8.982477 8.551328 12.922919 9.549704 30 C 5.866370 8.208175 7.959487 12.736805 9.093012 31 C 4.523995 6.845938 6.605832 11.493234 7.762976 32 H 6.724935 7.876696 6.983626 8.801497 7.063556 33 H 5.726736 7.630923 7.208114 11.254449 8.060104 34 H 2.453459 4.202641 3.187080 7.109224 3.793609 35 H 2.118644 4.258647 4.329359 9.800716 5.699437 36 H 3.490926 1.080440 2.213627 6.602951 2.937345 37 H 4.825613 2.741229 2.727727 4.583135 2.161280 38 H 6.864428 5.070427 4.647891 2.671170 3.407130 39 H 6.182182 5.879914 4.631814 2.673789 3.406696 40 H 3.774957 4.029082 2.682849 4.594368 2.149921 41 H 4.889357 7.136409 6.280569 9.779630 6.914198 42 H 7.637922 10.049634 9.628367 13.941758 10.620734 43 H 6.509927 8.765314 8.658411 13.627733 9.866540 44 H 3.390557 5.147300 5.012132 9.885484 6.130753 45 H 2.544103 3.912153 3.525504 8.129540 4.473302 46 H 2.764336 4.798453 4.189293 8.570481 5.084510 47 H 2.690322 4.480644 4.392269 9.423602 5.576203 48 H 3.434020 5.704113 5.401986 10.238744 6.524842 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410653 1.401396 0.000000 24 C 2.786871 2.424429 1.400380 0.000000 25 C 2.413020 2.787652 2.411149 1.385697 0.000000 26 C 8.035776 9.079010 9.037851 7.930709 6.718368 27 C 8.706758 9.617064 9.376937 8.156869 7.069728 28 C 10.089746 11.000805 10.737333 9.495982 8.432602 29 C 10.845550 11.856291 11.719669 10.533354 9.388738 30 C 10.323197 11.433427 11.459288 10.367480 9.134591 31 C 8.968097 10.101706 10.187939 9.147765 7.883649 32 H 7.831219 8.274875 8.006950 7.248160 6.745827 33 H 9.082399 10.040036 10.088463 9.177177 8.124718 34 H 5.120494 6.011745 5.857225 4.739769 3.551350 35 H 6.799724 8.069600 8.399853 7.542457 6.167430 36 H 2.930178 4.249532 5.271054 5.282031 4.286119 37 H 1.085319 2.133562 3.389249 3.871925 3.401204 38 H 2.148001 1.084712 2.156360 3.406124 3.872322 39 H 3.871626 3.406458 2.155642 1.084769 2.148542 40 H 3.394337 3.871887 3.395209 2.144125 1.084260 41 H 8.261898 9.057562 8.686053 7.414130 6.428233 42 H 11.923338 12.923223 12.758095 11.551429 10.428471 43 H 11.049807 12.212266 12.321611 11.276086 10.010632 44 H 7.094994 8.252843 8.566058 7.787686 6.551633 45 H 5.413543 6.516736 6.818965 6.099361 4.906870 46 H 6.440751 7.426287 7.304462 6.146381 4.917177 47 H 6.773733 7.927392 8.080547 7.114298 5.804119 48 H 7.829504 8.931411 8.931852 7.818856 6.537335 26 27 28 29 30 26 C 0.000000 27 C 1.394803 0.000000 28 C 2.408755 1.386309 0.000000 29 C 2.825793 2.428703 1.386016 0.000000 30 C 2.443621 2.786431 2.383288 1.390746 0.000000 31 C 1.395762 2.380521 2.724360 2.395041 1.384755 32 H 5.654713 5.645803 6.484431 7.257353 7.264947 33 H 3.115487 3.590293 4.000149 4.026961 3.598153 34 H 3.194180 3.607936 4.993167 5.874929 5.632852 35 H 2.758091 4.036702 4.993810 5.047895 4.094434 36 H 7.295226 8.312372 9.598892 10.022126 9.202954 37 H 8.335095 9.146917 10.516212 11.157761 10.511028 38 H 10.057325 10.640625 12.026296 12.852159 12.383248 39 H 8.156845 8.198746 9.484579 10.614920 10.590606 40 H 5.898582 6.134002 7.474801 8.480349 8.318149 41 H 2.145748 1.082847 2.149080 3.405203 3.869206 42 H 3.909680 3.404311 2.146630 1.084120 2.165005 43 H 3.410618 3.870359 3.381559 2.165118 1.084489 44 H 2.727144 3.971164 4.906765 4.961398 4.030760 45 H 3.458907 4.487672 5.711314 6.130299 5.424204 46 H 3.318684 3.651911 4.737149 5.443250 5.225427 47 H 4.006684 4.726794 5.642321 5.964684 5.411162 48 H 2.664015 3.189455 3.929889 4.240517 3.854291 31 32 33 34 35 31 C 0.000000 32 H 6.514470 0.000000 33 H 3.110333 4.158787 0.000000 34 H 4.432781 4.939499 4.897942 0.000000 35 H 2.823001 7.116141 4.799936 3.494873 0.000000 36 H 7.843156 8.676717 8.560850 5.243883 5.202281 37 H 9.133327 8.289006 9.268181 5.648419 6.811342 38 H 11.035926 9.028219 10.885882 7.035299 8.939374 39 H 9.447351 7.303882 9.443266 5.025715 8.082018 40 H 7.125950 6.388548 7.527219 2.764808 5.624128 41 H 3.368351 5.286743 4.130796 3.165429 4.518167 42 H 3.389609 8.044965 4.794013 6.928616 6.055559 43 H 2.134935 8.058753 4.130200 6.553901 4.565397 44 H 2.791037 5.150193 2.706847 3.631517 2.574018 45 H 4.097622 4.579092 3.800297 2.544709 3.017019 46 H 4.246568 7.374449 6.205559 2.665483 3.061522 47 H 4.430405 8.567257 6.826863 3.903891 2.518602 48 H 3.068946 7.875902 5.715104 3.760471 2.475600 36 37 38 39 40 36 H 0.000000 37 H 2.311645 0.000000 38 H 4.711987 2.459816 0.000000 39 H 6.296347 4.956636 4.300468 0.000000 40 H 4.756500 4.296850 4.956570 2.475713 0.000000 41 H 8.213398 8.813197 10.102814 7.353987 5.447708 42 H 11.085275 12.241130 13.924241 11.591909 9.500053 43 H 9.710444 11.153913 13.130580 11.551868 9.236321 44 H 6.039954 7.105505 9.061841 8.302580 6.105738 45 H 4.818928 5.512119 7.336389 6.672891 4.592533 46 H 5.809679 6.877173 8.452755 6.372968 4.035603 47 H 5.370798 6.961559 8.858414 7.532706 5.145005 48 H 6.700288 8.108930 9.921788 8.085091 5.698048 41 42 43 44 45 41 H 0.000000 42 H 4.289717 0.000000 43 H 4.953196 2.525102 0.000000 44 H 4.455987 5.960671 4.510402 0.000000 45 H 4.563549 7.188935 6.072681 1.774263 0.000000 46 H 3.491264 6.399938 6.061069 4.762049 4.393830 47 H 4.895002 6.880387 5.991684 4.921192 4.816385 48 H 3.552071 5.138779 4.552511 4.418086 4.730535 46 47 48 46 H 0.000000 47 H 1.776295 0.000000 48 H 1.773787 1.772216 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312482 0.0724888 0.0655691 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4103757697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.003193 0.000570 -0.000085 Rot= 1.000000 -0.000005 -0.000021 0.000083 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 3.33D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2585 459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3138 1527. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951004 A.U. after 8 cycles NFock= 8 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 0.000002276 0.000035588 0.000036266 2 9 -0.000000854 0.000020234 -0.000032272 3 9 0.000023466 -0.000006160 -0.000011173 4 8 0.000041049 0.000030224 0.000045040 5 7 0.000073363 0.000042155 0.000025585 6 7 0.000010172 -0.000036503 0.000012490 7 7 0.000031625 0.000039195 -0.000026762 8 7 -0.000006204 -0.000043084 0.000020930 9 7 0.000076500 -0.000045897 -0.000038645 10 6 -0.000041107 -0.000000611 0.000006580 11 6 0.000013706 0.000029152 -0.000029468 12 6 -0.000035161 0.000033108 0.000031160 13 6 0.000024542 -0.000001890 -0.000045110 14 6 -0.000098422 -0.000058330 0.000011171 15 6 -0.000003794 -0.000011663 -0.000015685 16 6 -0.000059238 -0.000026430 0.000009121 17 6 -0.000022816 -0.000020464 -0.000015100 18 6 -0.000012496 0.000019463 -0.000019501 19 6 -0.000157476 0.000093298 0.000090508 20 6 -0.000020416 0.000008004 -0.000007669 21 6 -0.000015580 0.000006923 0.000045831 22 6 -0.000026540 0.000002259 0.000066365 23 6 0.000075598 -0.000038445 -0.000080453 24 6 0.000022087 -0.000007656 -0.000032554 25 6 0.000051415 -0.000015897 -0.000030484 26 6 -0.000011205 0.000048436 -0.000008205 27 6 -0.000005360 0.000010546 -0.000003493 28 6 0.000004116 -0.000001036 0.000004481 29 6 -0.000032763 0.000012799 0.000021522 30 6 -0.000008039 0.000013683 -0.000016304 31 6 0.000003525 -0.000036239 -0.000028274 32 1 -0.000007650 -0.000002587 -0.000000329 33 1 0.000009279 0.000001033 0.000021351 34 1 0.000095743 -0.000006385 0.000005859 35 1 0.000009025 -0.000058247 0.000028234 36 1 -0.000007963 -0.000003220 -0.000000217 37 1 0.000008795 -0.000013749 0.000007915 38 1 -0.000014582 0.000004033 -0.000001329 39 1 0.000000153 0.000001585 -0.000015526 40 1 0.000005129 -0.000002423 0.000007469 41 1 0.000000668 -0.000008065 -0.000004970 42 1 0.000000551 0.000003254 -0.000006601 43 1 0.000005858 0.000000738 -0.000005375 44 1 0.000008383 -0.000027679 0.000025796 45 1 -0.000001874 0.000012208 -0.000040000 46 1 -0.000011481 -0.000009789 -0.000007315 47 1 0.000008029 0.000015642 -0.000002619 48 1 -0.000004034 -0.000001113 0.000001762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157476 RMS 0.000033173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264289 RMS 0.000037567 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= -2.75D-07 DEPred=-8.31D-07 R= 3.31D-01 Trust test= 3.31D-01 RLast= 9.94D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00319 0.00402 0.00753 0.00940 Eigenvalues --- 0.01121 0.01164 0.01301 0.01565 0.01632 Eigenvalues --- 0.01715 0.01799 0.01828 0.02032 0.02074 Eigenvalues --- 0.02082 0.02141 0.02148 0.02178 0.02180 Eigenvalues --- 0.02184 0.02185 0.02205 0.02211 0.02217 Eigenvalues --- 0.02219 0.02236 0.02241 0.02251 0.02264 Eigenvalues --- 0.02268 0.02317 0.02389 0.02433 0.02519 Eigenvalues --- 0.02702 0.03167 0.04195 0.04502 0.05037 Eigenvalues --- 0.05358 0.05493 0.05567 0.05634 0.05891 Eigenvalues --- 0.06757 0.06902 0.07904 0.09551 0.12709 Eigenvalues --- 0.15432 0.15731 0.15918 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16021 0.16061 0.16242 0.17373 Eigenvalues --- 0.18728 0.19022 0.20229 0.21922 0.22012 Eigenvalues --- 0.22306 0.22798 0.23222 0.23386 0.23587 Eigenvalues --- 0.23825 0.23947 0.24530 0.24833 0.24989 Eigenvalues --- 0.24997 0.25006 0.25145 0.25173 0.25593 Eigenvalues --- 0.26852 0.27614 0.29027 0.29198 0.30212 Eigenvalues --- 0.30891 0.31316 0.33505 0.34419 0.34474 Eigenvalues --- 0.34548 0.34577 0.34691 0.34810 0.35331 Eigenvalues --- 0.35357 0.35419 0.35453 0.35486 0.35493 Eigenvalues --- 0.35632 0.35798 0.35857 0.35877 0.35975 Eigenvalues --- 0.36637 0.39318 0.41293 0.41753 0.42442 Eigenvalues --- 0.43017 0.43292 0.45503 0.45636 0.46722 Eigenvalues --- 0.46740 0.46932 0.47002 0.47402 0.47664 Eigenvalues --- 0.47862 0.48132 0.49107 0.50235 0.52204 Eigenvalues --- 0.52569 0.53822 0.54685 0.56528 0.59412 Eigenvalues --- 0.63146 0.64130 1.26750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.94692461D-06. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.10087 0.15675 -0.20081 -0.04663 0.00481 RFO-DIIS coefs: -0.00727 -0.02276 0.01503 0.00000 Iteration 1 RMS(Cart)= 0.00304039 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00002 -0.00001 0.00006 0.00005 3.28208 R2 3.23936 -0.00003 0.00004 -0.00010 -0.00006 3.23929 R3 2.55930 -0.00001 0.00006 -0.00008 -0.00002 2.55928 R4 2.53258 0.00003 -0.00013 0.00023 0.00010 2.53268 R5 2.64528 0.00011 -0.00018 0.00041 0.00024 2.64552 R6 1.84279 -0.00001 -0.00007 0.00002 -0.00006 1.84274 R7 2.54761 -0.00000 -0.00001 0.00007 0.00006 2.54766 R8 2.54415 0.00005 0.00006 -0.00007 -0.00001 2.54414 R9 2.72535 0.00012 -0.00018 0.00035 0.00017 2.72553 R10 2.49544 0.00000 0.00001 0.00001 0.00001 2.49545 R11 2.56448 0.00002 -0.00003 0.00001 -0.00001 2.56447 R12 2.49262 0.00001 -0.00008 0.00018 0.00010 2.49272 R13 2.46270 0.00002 -0.00002 -0.00002 -0.00004 2.46266 R14 2.60263 0.00001 -0.00002 -0.00001 -0.00003 2.60260 R15 2.19573 0.00005 -0.00002 0.00003 0.00001 2.19574 R16 2.04385 -0.00001 0.00000 0.00000 0.00001 2.04386 R17 2.04336 -0.00002 0.00003 -0.00004 -0.00001 2.04335 R18 2.93390 0.00008 -0.00003 0.00009 0.00007 2.93397 R19 2.06316 -0.00003 0.00004 -0.00006 -0.00002 2.06313 R20 2.06306 -0.00004 0.00005 -0.00007 -0.00002 2.06304 R21 2.95568 0.00026 -0.00017 0.00057 0.00040 2.95609 R22 2.87877 0.00010 -0.00001 0.00026 0.00025 2.87902 R23 2.89664 0.00002 -0.00002 0.00007 0.00005 2.89669 R24 2.84020 0.00007 -0.00006 0.00005 -0.00000 2.84019 R25 2.06740 -0.00005 0.00004 -0.00007 -0.00003 2.06737 R26 2.06412 -0.00001 -0.00000 -0.00001 -0.00001 2.06411 R27 2.06580 -0.00002 0.00001 -0.00000 0.00001 2.06581 R28 2.06506 -0.00000 0.00001 -0.00004 -0.00003 2.06503 R29 2.59071 0.00001 0.00000 0.00003 0.00003 2.59074 R30 2.04174 0.00000 -0.00000 0.00001 0.00000 2.04174 R31 2.77598 0.00001 -0.00002 0.00003 0.00001 2.77599 R32 2.70154 -0.00004 0.00003 -0.00002 0.00001 2.70155 R33 2.64875 0.00006 -0.00004 0.00004 0.00001 2.64876 R34 2.64748 0.00006 -0.00004 0.00003 -0.00002 2.64746 R35 2.61652 -0.00001 -0.00002 0.00005 0.00003 2.61654 R36 2.05096 -0.00001 0.00002 -0.00002 -0.00000 2.05095 R37 2.64825 0.00004 -0.00002 0.00000 -0.00002 2.64824 R38 2.04981 0.00000 0.00001 -0.00002 -0.00001 2.04980 R39 2.64634 0.00004 -0.00003 0.00003 0.00000 2.64634 R40 2.61859 -0.00001 -0.00001 0.00004 0.00002 2.61861 R41 2.04992 0.00001 0.00001 -0.00002 -0.00001 2.04991 R42 2.04895 -0.00001 0.00001 -0.00001 -0.00001 2.04895 R43 2.63580 0.00002 -0.00002 0.00005 0.00003 2.63583 R44 2.63761 0.00005 -0.00002 0.00009 0.00007 2.63768 R45 2.61974 0.00001 0.00003 -0.00004 -0.00001 2.61973 R46 2.04628 0.00000 -0.00000 -0.00001 -0.00001 2.04627 R47 2.61919 0.00001 0.00000 -0.00004 -0.00004 2.61915 R48 2.62813 -0.00003 0.00001 -0.00002 -0.00001 2.62812 R49 2.04869 0.00001 -0.00000 0.00000 -0.00000 2.04869 R50 2.61681 0.00001 -0.00002 0.00003 0.00001 2.61682 R51 2.04939 -0.00000 0.00000 -0.00001 -0.00000 2.04939 A1 1.56388 0.00002 -0.00001 -0.00004 -0.00005 1.56383 A2 1.86137 0.00016 -0.00006 0.00103 0.00097 1.86234 A3 1.91395 -0.00000 -0.00006 -0.00001 -0.00007 1.91388 A4 2.10555 -0.00004 0.00005 -0.00000 0.00005 2.10560 A5 2.26286 0.00004 0.00001 -0.00000 0.00001 2.26288 A6 1.78589 -0.00001 0.00008 -0.00001 0.00007 1.78597 A7 1.78409 -0.00003 0.00010 -0.00010 0.00000 1.78409 A8 1.96137 -0.00001 0.00001 -0.00008 -0.00007 1.96130 A9 2.01229 0.00004 -0.00010 0.00007 -0.00004 2.01225 A10 2.12082 -0.00002 0.00006 -0.00003 0.00002 2.12084 A11 2.15005 -0.00001 0.00005 -0.00003 0.00001 2.15006 A12 1.92854 0.00001 -0.00002 0.00005 0.00003 1.92857 A13 2.14583 -0.00000 -0.00001 0.00007 0.00006 2.14589 A14 2.20878 -0.00001 0.00003 -0.00012 -0.00009 2.20869 A15 1.96600 0.00003 -0.00006 0.00008 0.00002 1.96602 A16 1.90415 0.00000 0.00003 -0.00007 -0.00004 1.90411 A17 1.85450 -0.00001 0.00006 -0.00009 -0.00003 1.85447 A18 1.92658 0.00000 -0.00013 0.00025 0.00012 1.92670 A19 1.91311 -0.00002 0.00008 -0.00014 -0.00006 1.91305 A20 1.89712 -0.00000 0.00004 -0.00004 -0.00001 1.89711 A21 1.92050 -0.00007 0.00014 -0.00057 -0.00042 1.92008 A22 1.92607 0.00009 -0.00020 0.00075 0.00055 1.92662 A23 1.86948 -0.00001 0.00005 -0.00015 -0.00009 1.86939 A24 1.90959 0.00003 -0.00002 0.00015 0.00014 1.90973 A25 1.91248 0.00002 -0.00003 -0.00001 -0.00004 1.91245 A26 1.92543 -0.00006 0.00005 -0.00020 -0.00015 1.92528 A27 1.94381 -0.00004 -0.00010 0.00042 0.00031 1.94412 A28 1.92783 0.00015 -0.00028 0.00119 0.00091 1.92874 A29 1.88481 -0.00003 0.00006 -0.00045 -0.00039 1.88442 A30 1.91126 -0.00005 -0.00002 -0.00024 -0.00026 1.91100 A31 1.90477 0.00002 0.00015 -0.00039 -0.00024 1.90453 A32 1.89028 -0.00005 0.00021 -0.00058 -0.00037 1.88991 A33 1.92082 0.00003 -0.00013 0.00029 0.00016 1.92099 A34 1.92902 -0.00002 0.00009 -0.00019 -0.00010 1.92892 A35 1.93017 -0.00000 0.00002 0.00002 0.00004 1.93021 A36 1.89782 -0.00000 0.00002 -0.00009 -0.00007 1.89774 A37 1.89438 -0.00001 -0.00005 0.00005 0.00000 1.89438 A38 1.89079 0.00000 0.00005 -0.00009 -0.00004 1.89076 A39 1.98188 -0.00001 0.00001 0.00006 0.00007 1.98195 A40 2.13913 -0.00007 0.00013 -0.00035 -0.00023 2.13891 A41 2.16190 0.00008 -0.00013 0.00027 0.00014 2.16205 A42 1.92767 -0.00001 -0.00002 0.00003 0.00002 1.92769 A43 2.10850 -0.00000 0.00003 -0.00007 -0.00004 2.10845 A44 2.24669 0.00001 -0.00002 0.00005 0.00003 2.24673 A45 1.98989 0.00001 0.00001 0.00002 0.00003 1.98992 A46 2.08802 -0.00000 -0.00003 0.00001 -0.00002 2.08800 A47 2.20515 -0.00001 0.00002 -0.00003 -0.00001 2.20515 A48 2.11615 -0.00000 0.00004 -0.00003 0.00001 2.11616 A49 2.09265 -0.00001 -0.00001 -0.00000 -0.00001 2.09264 A50 2.07439 0.00001 -0.00003 0.00003 -0.00000 2.07438 A51 2.10890 -0.00000 0.00002 -0.00001 0.00001 2.10891 A52 2.09718 0.00002 -0.00004 0.00005 0.00001 2.09719 A53 2.07693 -0.00001 0.00002 -0.00004 -0.00002 2.07691 A54 2.09138 -0.00002 0.00005 -0.00007 -0.00002 2.09136 A55 2.10144 -0.00000 0.00005 -0.00005 -0.00001 2.10144 A56 2.09032 0.00003 -0.00009 0.00012 0.00002 2.09035 A57 2.09433 -0.00006 0.00004 -0.00007 -0.00004 2.09430 A58 2.09728 0.00002 0.00007 -0.00004 0.00002 2.09730 A59 2.09157 0.00004 -0.00010 0.00012 0.00001 2.09159 A60 2.09199 -0.00002 0.00008 -0.00008 -0.00001 2.09198 A61 2.09057 0.00002 -0.00010 0.00011 0.00002 2.09059 A62 2.10063 -0.00001 0.00002 -0.00003 -0.00001 2.10061 A63 2.10809 -0.00001 -0.00001 0.00001 0.00000 2.10809 A64 2.08105 0.00001 -0.00005 0.00004 -0.00002 2.08103 A65 2.09403 -0.00000 0.00007 -0.00005 0.00002 2.09404 A66 2.09888 -0.00005 0.00002 -0.00013 -0.00011 2.09877 A67 2.14050 0.00009 -0.00006 0.00028 0.00023 2.14073 A68 2.04365 -0.00004 0.00004 -0.00015 -0.00011 2.04353 A69 2.09474 0.00002 -0.00000 0.00006 0.00006 2.09479 A70 2.08519 -0.00001 -0.00007 0.00011 0.00004 2.08522 A71 2.10325 -0.00002 0.00007 -0.00017 -0.00010 2.10316 A72 2.07198 -0.00000 0.00005 -0.00009 -0.00003 2.07195 A73 2.07598 0.00000 -0.00001 -0.00000 -0.00001 2.07597 A74 2.13523 -0.00000 -0.00005 0.00009 0.00004 2.13527 A75 2.06388 0.00000 0.00004 -0.00010 -0.00006 2.06382 A76 2.09788 -0.00000 -0.00007 0.00013 0.00006 2.09794 A77 2.12142 -0.00000 0.00004 -0.00004 0.00000 2.12142 A78 2.08204 0.00000 -0.00001 0.00005 0.00004 2.08208 A79 2.12109 -0.00001 0.00005 -0.00009 -0.00004 2.12105 A80 2.08005 0.00001 -0.00005 0.00005 0.00000 2.08005 A81 2.08378 0.00004 -0.00001 0.00012 0.00011 2.08389 A82 2.05257 -0.00006 0.00003 -0.00017 -0.00014 2.05243 A83 2.14683 0.00002 -0.00002 0.00005 0.00003 2.14686 A84 3.13793 0.00019 0.00031 0.00227 0.00258 3.14051 A85 3.14344 0.00002 0.00025 0.00005 0.00029 3.14373 D1 0.00035 -0.00002 0.00017 -0.00031 -0.00014 0.00021 D2 3.11811 -0.00002 0.00048 -0.00123 -0.00075 3.11736 D3 0.00673 0.00002 -0.00022 0.00036 0.00014 0.00686 D4 -3.11003 0.00000 -0.00001 -0.00006 -0.00007 -3.11010 D5 1.22796 0.00000 -0.00033 -0.00019 -0.00052 1.22744 D6 -0.88109 -0.00005 -0.00027 -0.00050 -0.00077 -0.88186 D7 -2.97752 -0.00002 -0.00025 -0.00060 -0.00085 -2.97838 D8 0.00380 0.00001 -0.00011 0.00024 0.00013 0.00393 D9 3.10604 0.00001 0.00006 -0.00010 -0.00004 3.10600 D10 -0.00547 -0.00000 0.00007 -0.00014 -0.00007 -0.00555 D11 -3.13974 0.00000 -0.00023 0.00021 -0.00002 -3.13976 D12 -3.10308 -0.00000 -0.00012 0.00023 0.00011 -3.10297 D13 0.04584 0.00000 -0.00042 0.00058 0.00016 0.04600 D14 -1.58845 0.00002 -0.00020 0.00071 0.00051 -1.58794 D15 2.54891 -0.00000 -0.00001 0.00039 0.00038 2.54929 D16 0.50650 0.00001 -0.00010 0.00052 0.00042 0.50692 D17 1.50500 0.00002 0.00000 0.00030 0.00030 1.50531 D18 -0.64082 -0.00000 0.00019 -0.00002 0.00017 -0.64065 D19 -2.68324 0.00001 0.00010 0.00012 0.00022 -2.68302 D20 -0.00105 -0.00001 0.00012 -0.00027 -0.00015 -0.00120 D21 3.13293 -0.00000 0.00000 -0.00003 -0.00003 3.13290 D22 -0.00208 0.00000 -0.00008 0.00019 0.00011 -0.00197 D23 -3.13592 -0.00000 0.00004 -0.00005 -0.00001 -3.13593 D24 0.00443 -0.00000 0.00000 -0.00002 -0.00002 0.00441 D25 3.13836 -0.00001 0.00032 -0.00039 -0.00007 3.13829 D26 -0.00738 0.00001 -0.00008 0.00017 0.00009 -0.00729 D27 -3.12478 0.00002 -0.00039 0.00111 0.00072 -3.12406 D28 0.01288 0.00000 -0.00010 0.00011 0.00001 0.01290 D29 3.13882 0.00000 -0.00007 0.00017 0.00010 3.13892 D30 0.89656 -0.00006 0.00042 -0.00018 0.00024 0.89680 D31 3.01548 0.00003 0.00026 0.00049 0.00074 3.01622 D32 -1.15464 -0.00001 0.00029 0.00034 0.00062 -1.15402 D33 3.02979 -0.00003 0.00032 -0.00003 0.00029 3.03008 D34 -1.13448 0.00005 0.00015 0.00064 0.00079 -1.13369 D35 0.97859 0.00001 0.00018 0.00049 0.00067 0.97926 D36 -1.16423 -0.00005 0.00034 -0.00002 0.00031 -1.16392 D37 0.95468 0.00004 0.00017 0.00065 0.00081 0.95550 D38 3.06775 -0.00000 0.00020 0.00049 0.00070 3.06845 D39 -1.04175 -0.00001 0.00009 -0.00039 -0.00030 -1.04204 D40 1.08612 0.00000 -0.00020 0.00042 0.00022 1.08634 D41 -3.13291 0.00000 -0.00007 0.00013 0.00006 -3.13285 D42 3.12589 -0.00000 0.00005 -0.00026 -0.00021 3.12568 D43 -1.02943 0.00001 -0.00024 0.00054 0.00031 -1.02912 D44 1.03473 0.00002 -0.00011 0.00026 0.00015 1.03488 D45 1.02069 -0.00002 0.00007 -0.00023 -0.00016 1.02053 D46 -3.13463 -0.00000 -0.00022 0.00058 0.00036 -3.13427 D47 -1.07047 0.00000 -0.00009 0.00029 0.00020 -1.07027 D48 -0.02065 0.00005 -0.00003 0.00074 0.00071 -0.01994 D49 3.14037 0.00004 0.00011 0.00059 0.00070 3.14108 D50 2.06222 -0.00003 0.00016 -0.00003 0.00013 2.06235 D51 -1.05994 -0.00004 0.00030 -0.00018 0.00012 -1.05982 D52 -2.11750 -0.00002 0.00015 0.00003 0.00019 -2.11731 D53 1.04352 -0.00002 0.00029 -0.00012 0.00018 1.04370 D54 1.00080 0.00007 -0.00046 0.00118 0.00071 1.00151 D55 3.09728 0.00007 -0.00047 0.00113 0.00066 3.09794 D56 -1.09214 0.00006 -0.00034 0.00091 0.00058 -1.09157 D57 -1.13663 -0.00007 -0.00003 -0.00045 -0.00048 -1.13711 D58 0.95985 -0.00007 -0.00003 -0.00049 -0.00053 0.95932 D59 3.05361 -0.00008 0.00010 -0.00071 -0.00061 3.05300 D60 3.08010 0.00002 -0.00035 0.00062 0.00027 3.08036 D61 -1.10661 0.00002 -0.00036 0.00058 0.00022 -1.10639 D62 0.98716 0.00001 -0.00023 0.00036 0.00013 0.98729 D63 2.36309 -0.00002 -0.00058 -0.00075 -0.00133 2.36176 D64 -0.80482 -0.00003 -0.00024 -0.00176 -0.00201 -0.80682 D65 -1.77316 0.00001 -0.00091 0.00041 -0.00050 -1.77366 D66 1.34211 -0.00000 -0.00057 -0.00061 -0.00118 1.34093 D67 0.30228 -0.00003 -0.00062 -0.00054 -0.00116 0.30112 D68 -2.86563 -0.00004 -0.00028 -0.00156 -0.00184 -2.86747 D69 -0.01236 -0.00002 0.00023 -0.00034 -0.00012 -0.01247 D70 -3.13705 -0.00001 0.00020 -0.00041 -0.00021 -3.13726 D71 3.10189 -0.00000 -0.00001 0.00012 0.00011 3.10200 D72 -0.02280 0.00000 -0.00003 0.00005 0.00002 -0.02278 D73 2.86915 0.00001 0.00023 -0.00008 0.00015 2.86930 D74 -0.27522 0.00001 0.00018 0.00007 0.00024 -0.27497 D75 -0.29020 0.00000 0.00025 -0.00001 0.00025 -0.28995 D76 2.84862 0.00001 0.00020 0.00014 0.00034 2.84896 D77 3.12708 0.00000 -0.00007 0.00017 0.00010 3.12718 D78 -0.03505 0.00000 -0.00012 0.00024 0.00012 -0.03493 D79 -0.01177 0.00000 -0.00002 0.00002 0.00000 -0.01176 D80 3.10929 0.00000 -0.00007 0.00010 0.00002 3.10932 D81 -3.13017 -0.00000 0.00007 -0.00018 -0.00011 -3.13028 D82 0.00412 -0.00000 0.00007 -0.00007 0.00001 0.00413 D83 0.00871 -0.00000 0.00002 -0.00004 -0.00001 0.00870 D84 -3.14018 0.00000 0.00003 0.00007 0.00010 -3.14008 D85 0.00630 0.00000 -0.00001 0.00004 0.00003 0.00632 D86 3.13805 0.00000 -0.00001 -0.00000 -0.00001 3.13804 D87 -3.11499 -0.00000 0.00004 -0.00004 0.00001 -3.11499 D88 0.01676 -0.00000 0.00004 -0.00007 -0.00003 0.01673 D89 3.14086 -0.00000 0.00005 -0.00015 -0.00010 3.14077 D90 0.00236 -0.00000 0.00003 -0.00008 -0.00005 0.00231 D91 0.00905 -0.00000 0.00005 -0.00011 -0.00006 0.00899 D92 -3.12946 -0.00000 0.00003 -0.00004 -0.00001 -3.12947 D93 3.13932 0.00000 -0.00005 0.00013 0.00009 3.13941 D94 0.00054 0.00000 -0.00006 0.00009 0.00003 0.00057 D95 -0.00536 0.00000 -0.00003 0.00007 0.00004 -0.00533 D96 3.13904 0.00000 -0.00004 0.00002 -0.00002 3.13902 D97 -0.00025 -0.00000 -0.00000 -0.00001 -0.00001 -0.00025 D98 -3.13449 -0.00000 -0.00000 -0.00012 -0.00012 -3.13461 D99 3.13851 0.00000 0.00001 0.00004 0.00005 3.13856 D100 0.00427 -0.00000 0.00001 -0.00007 -0.00006 0.00421 D101 -3.12407 -0.00000 0.00004 -0.00008 -0.00004 -3.12410 D102 0.01267 0.00000 -0.00006 0.00008 0.00002 0.01269 D103 -0.00085 0.00001 -0.00009 0.00006 -0.00003 -0.00088 D104 3.13588 0.00001 -0.00019 0.00022 0.00003 3.13591 D105 -0.01526 0.00001 -0.00010 0.00022 0.00012 -0.01513 D106 3.12333 -0.00000 -0.00006 0.00013 0.00007 3.12339 D107 -3.13800 0.00000 0.00004 0.00007 0.00011 -3.13788 D108 0.00059 -0.00001 0.00008 -0.00002 0.00006 0.00065 D109 -3.14110 -0.00000 0.00003 -0.00003 0.00000 -3.14110 D110 0.00059 -0.00000 0.00006 -0.00010 -0.00003 0.00056 D111 0.00541 -0.00000 0.00014 -0.00020 -0.00006 0.00535 D112 -3.13609 -0.00000 0.00017 -0.00026 -0.00009 -3.13618 D113 -3.14150 -0.00000 0.00001 0.00002 0.00003 -3.14148 D114 -0.00094 -0.00000 0.00000 -0.00002 -0.00002 -0.00096 D115 -0.00001 -0.00000 -0.00002 0.00008 0.00006 0.00005 D116 3.14055 -0.00000 -0.00003 0.00004 0.00001 3.14057 D117 -0.00027 0.00000 -0.00000 -0.00003 -0.00003 -0.00030 D118 -3.14083 -0.00000 0.00001 -0.00009 -0.00007 -3.14090 D119 -3.14082 -0.00000 0.00001 0.00001 0.00002 -3.14080 D120 0.00180 -0.00000 0.00002 -0.00004 -0.00002 0.00178 D121 3.13861 -0.00000 0.00000 -0.00009 -0.00008 3.13853 D122 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00006 D123 -0.00399 -0.00000 -0.00001 -0.00003 -0.00004 -0.00403 D124 3.14056 0.00000 -0.00005 0.00006 0.00001 3.14057 Item Value Threshold Converged? Maximum Force 0.000264 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.012814 0.000006 NO RMS Displacement 0.003041 0.000004 NO Predicted change in Energy=-9.508862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962421 7.967740 6.682500 2 9 0 -2.022140 10.801495 2.800986 3 9 0 2.362854 9.401776 -0.057986 4 8 0 1.084067 8.433662 4.451389 5 7 0 1.116374 11.188102 5.100290 6 7 0 2.093334 10.916343 5.988686 7 7 0 2.737415 12.566444 4.581892 8 7 0 -0.483633 7.382772 6.489119 9 7 0 3.757915 4.218872 11.985460 10 6 0 3.039437 11.767635 5.636546 11 6 0 1.519065 12.168464 4.270072 12 6 0 -0.112600 10.433258 5.105344 13 6 0 -0.057128 9.194524 4.171001 14 6 0 -1.348267 8.334228 4.370671 15 6 0 -1.350809 7.108010 3.450861 16 6 0 -1.468037 7.888480 5.801010 17 6 0 -2.182568 7.275988 8.043254 18 6 0 -0.861333 7.035744 7.767283 19 6 0 2.977477 4.701022 11.272337 20 6 0 0.125813 6.446212 8.681572 21 6 0 -0.111012 6.377847 10.061390 22 6 0 0.818068 5.805004 10.913341 23 6 0 2.015255 5.292334 10.395852 24 6 0 2.267133 5.364450 9.020196 25 6 0 1.328914 5.936589 8.176042 26 6 0 0.054371 9.652504 2.722241 27 6 0 1.171866 9.310022 1.961037 28 6 0 1.278178 9.746737 0.649621 29 6 0 0.303687 10.526107 0.046352 30 6 0 -0.815705 10.875710 0.793948 31 6 0 -0.919593 10.437938 2.103574 32 1 0 3.980981 11.817416 6.166444 33 1 0 0.899192 12.556073 3.473386 34 1 0 0.938239 8.020221 5.322415 35 1 0 -2.212200 8.962037 4.133334 36 1 0 -2.733035 7.065714 8.948860 37 1 0 -1.022438 6.793111 10.479443 38 1 0 0.629113 5.758727 11.980462 39 1 0 3.195191 4.969472 8.620930 40 1 0 1.519117 5.987567 7.109818 41 1 0 1.953798 8.706200 2.404347 42 1 0 0.422854 10.849324 -0.981579 43 1 0 -1.610499 11.482973 0.374843 44 1 0 -0.936243 11.089812 4.818118 45 1 0 -0.267274 10.108170 6.135990 46 1 0 -0.460506 6.501734 3.632146 47 1 0 -2.236738 6.494073 3.633200 48 1 0 -1.354892 7.414372 2.401928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896983 0.000000 3 F 8.709142 5.418589 0.000000 4 O 4.644244 4.240164 4.786126 0.000000 5 N 5.432374 3.909800 5.599329 2.830028 0.000000 6 N 5.893750 5.206894 6.239295 3.089596 1.348165 7 N 7.618973 5.379595 5.628845 4.453142 2.190054 8 N 2.554207 5.258993 7.419128 2.777481 4.355388 9 N 9.345497 12.692302 13.185344 9.037486 10.146599 10 C 7.180216 5.881614 6.203446 4.042702 2.078845 11 C 6.599212 4.070252 5.205634 3.764418 1.346303 12 C 4.085055 3.015295 5.818230 2.420342 1.442287 13 C 4.031544 2.884540 4.876843 1.399948 2.492998 14 C 2.843300 3.000903 5.875805 2.435704 3.840755 15 C 3.712131 3.809836 5.600417 2.947377 5.045271 16 C 1.736804 4.218155 7.161957 2.938016 4.249435 17 C 1.714160 6.319518 9.529424 4.991253 5.903277 18 C 2.541642 6.339752 8.787964 4.090710 5.316601 19 C 8.186601 11.574789 12.282144 8.002683 9.145495 20 C 3.981021 7.626499 9.493133 4.771022 6.024310 21 C 4.698424 8.714043 10.847392 6.093168 7.018371 22 C 6.072029 9.941932 11.648740 6.981219 7.928321 23 C 6.761955 10.214373 11.237930 6.787613 7.975653 24 C 6.292072 9.307948 9.935922 5.629716 7.113707 25 C 4.977128 7.986746 8.993096 4.490920 6.089648 26 C 5.255769 2.374506 3.622378 2.352829 3.023414 27 C 6.417652 3.623766 2.345917 2.641508 3.658576 28 C 7.585718 4.078355 1.340235 4.026820 4.681044 29 C 7.826312 3.615704 2.348441 4.938792 5.161491 30 C 6.909394 2.342903 3.605761 4.790575 4.730233 31 C 5.589417 1.354314 4.064533 3.680219 3.699759 32 H 7.955950 6.956714 6.870020 4.773187 3.120687 33 H 6.801710 3.473449 4.956055 4.240866 2.136664 34 H 4.131311 4.780893 5.734713 0.975134 3.180651 35 H 2.837200 2.279228 6.220261 3.353463 4.119439 36 H 2.450033 7.228955 10.608890 6.055477 6.828142 37 H 4.422676 8.719246 11.371137 6.592891 7.268132 38 H 6.771060 10.803770 12.696531 8.003074 8.777944 39 H 7.117816 9.752168 9.780679 5.817433 7.442294 40 H 4.918116 7.367526 7.984117 3.638666 5.589809 41 H 6.558744 4.511725 2.591184 2.240779 3.758886 42 H 8.860119 4.504229 2.590757 5.982455 6.130651 43 H 7.346502 2.553435 4.506247 5.759967 5.463757 44 H 4.162768 2.308922 6.124533 3.357272 2.074252 45 H 3.484814 3.831776 6.766232 2.732760 2.037991 46 H 4.208730 4.649459 5.477105 2.605611 5.157910 47 H 3.463602 4.392324 6.575396 3.931817 5.952279 48 H 4.605828 3.475207 4.880839 3.344811 5.256363 6 7 8 9 10 6 N 0.000000 7 N 2.262022 0.000000 8 N 4.401967 6.393991 0.000000 9 N 9.142661 11.204293 7.629597 0.000000 10 C 1.320535 1.357058 5.689106 9.889830 0.000000 11 C 2.202550 1.319090 5.642501 11.302021 2.083133 12 C 2.424832 3.598204 3.370159 10.046666 3.463824 13 C 3.300473 4.398653 2.972882 10.018854 4.284558 14 C 4.596728 5.886346 2.478041 10.049591 5.713376 15 C 5.727659 6.912837 3.171514 10.357875 6.764878 16 C 4.678305 6.407450 1.303184 8.889546 5.949135 17 C 5.979696 8.011003 2.305020 7.757337 7.296332 18 C 5.191580 7.327096 1.377239 6.860411 6.492059 19 C 8.205418 10.328821 6.484615 1.161937 9.038971 20 C 5.577171 7.815694 2.460775 5.391557 6.788146 21 C 6.484134 8.742835 3.729589 4.830302 7.652083 22 C 7.211401 9.459820 4.874167 3.508270 8.266317 23 C 7.145536 9.340038 5.086937 2.591532 8.101202 24 C 6.328015 8.472805 4.248138 3.511065 7.283291 25 C 5.492432 7.671816 2.867486 4.833453 6.586047 26 C 4.052694 4.375852 4.430633 11.359922 4.677347 27 C 4.432982 4.463643 5.192157 11.536746 4.799692 28 C 5.526126 5.053996 6.541563 12.853312 5.661756 29 C 6.218236 5.536888 7.211774 13.937547 6.346336 30 C 5.953945 5.461847 6.689236 13.801502 6.253671 31 C 4.939706 4.903704 5.362566 12.578058 5.470274 32 H 2.099224 2.149023 6.301029 9.573327 1.081562 33 H 3.231319 2.146615 6.145722 12.253025 3.143492 34 H 3.188367 4.945053 1.946602 8.172943 4.307763 35 H 5.079297 6.139352 3.321408 10.945126 6.140905 36 H 6.847175 8.902486 3.348233 7.710894 8.148676 37 H 6.846603 9.069122 4.069483 5.634410 8.043530 38 H 8.040293 10.272720 5.833572 3.487202 9.064320 39 H 6.596064 8.616110 4.889005 3.492868 7.426023 40 H 5.087189 7.152362 2.518505 5.649105 6.155574 41 H 4.213275 4.500804 4.937398 10.732599 4.582369 42 H 7.167956 6.265613 8.285532 14.940871 7.175610 43 H 6.749421 6.146343 7.447541 14.710319 7.027692 44 H 3.252485 3.966360 4.091363 10.982519 4.115252 45 H 2.499462 4.181684 2.756684 9.225090 3.733310 46 H 5.618198 6.921663 2.989825 9.632465 6.633018 47 H 6.622258 7.906700 3.466907 10.529609 7.724110 48 H 6.084315 6.931310 4.179142 11.322372 6.980241 11 12 13 14 15 11 C 0.000000 12 C 2.524074 0.000000 13 C 3.367272 1.552590 0.000000 14 C 4.788849 2.544119 1.564295 0.000000 15 C 5.874987 3.915067 2.558467 1.532862 0.000000 16 C 5.439192 2.965983 2.520584 1.502966 2.479128 17 C 7.202451 4.783768 4.815871 3.912007 4.670130 18 C 6.651435 4.380596 4.270868 3.668806 4.344687 19 C 10.340279 8.968775 8.934728 8.918814 9.257599 20 C 7.358440 5.361230 5.285067 4.931672 5.475283 21 C 8.350314 6.403808 6.529414 6.143493 6.765303 22 C 9.225943 7.484631 7.596970 7.341425 7.879750 23 C 9.222394 7.677653 7.633520 7.541168 7.928427 24 C 8.331740 6.832424 6.601995 6.596119 6.866367 25 C 7.357243 5.632689 5.345615 5.234198 5.557021 26 C 3.297145 2.513292 1.523510 2.534278 2.996642 27 C 3.690918 3.577454 2.531345 3.620715 3.665013 28 C 4.362391 4.717948 3.806323 4.768606 4.660622 29 C 4.691939 5.076939 4.349256 5.121818 5.100140 30 C 4.382443 4.390701 3.847898 4.419921 4.641238 31 C 3.692626 3.108357 2.562066 3.122353 3.617948 32 H 3.127377 4.449633 5.212262 6.615005 7.614518 33 H 1.081292 2.862403 3.563878 4.866227 5.894438 34 H 4.318877 2.640858 1.922368 2.496504 3.094283 35 H 4.921606 2.741826 2.167903 1.094007 2.155267 36 H 8.124621 5.742791 5.875393 4.948386 5.669244 37 H 8.597089 6.554344 6.818728 6.308590 7.043292 38 H 10.066124 8.346774 8.559399 8.273582 8.859726 39 H 8.576995 7.290664 6.944818 7.073139 7.208958 40 H 6.802032 5.142430 4.626636 4.607780 4.783287 41 H 3.956917 3.814199 2.720910 3.861144 3.817045 42 H 5.524640 6.124577 5.433031 6.173261 6.065462 43 H 5.043499 5.071808 4.696890 5.094114 5.354403 44 H 2.737222 1.091764 2.187172 2.821917 4.230366 45 H 3.304159 1.091713 2.177175 2.726127 4.169523 46 H 6.036346 4.212864 2.775643 2.166004 1.092279 47 H 6.834499 4.711300 3.511747 2.172421 1.093177 48 H 5.860971 4.238563 2.825376 2.173045 1.092765 16 17 18 19 20 16 C 0.000000 17 C 2.431740 0.000000 18 C 2.227437 1.370963 0.000000 19 C 7.736789 6.609349 5.698490 0.000000 20 C 3.594180 2.534679 1.468989 4.229626 0.000000 21 C 4.719573 3.028345 2.501747 3.717109 1.401662 22 C 5.975205 4.405111 3.772637 2.451673 2.423047 23 C 6.323438 5.204932 4.268912 1.429597 2.800033 24 C 5.539438 4.940468 3.761690 2.452930 2.422834 25 C 4.156151 3.760602 2.484433 3.719062 1.400974 26 C 3.861130 6.242187 5.756595 10.303682 6.767499 27 C 4.871885 7.237602 6.558866 10.545303 7.379784 28 C 6.126305 8.529195 7.911263 11.882295 8.759774 29 C 6.573596 8.983049 8.552934 12.926852 9.552183 30 C 5.866835 8.208456 7.960830 12.740159 9.095137 31 C 4.524551 6.846374 6.607262 11.496329 7.765102 32 H 6.727695 7.882659 6.991071 8.815908 7.073756 33 H 5.727830 7.632839 7.211867 11.262537 8.065588 34 H 2.456944 4.206695 3.191400 7.111761 3.797562 35 H 2.118359 4.258065 4.329091 9.800732 5.699311 36 H 3.490863 1.080441 2.213661 6.603050 2.937386 37 H 4.825570 2.741184 2.727754 4.583104 2.161287 38 H 6.864366 5.070428 4.647912 2.671141 3.407143 39 H 6.182091 5.879967 4.631801 2.673841 3.406687 40 H 3.774856 4.029119 2.682811 4.594407 2.149898 41 H 4.890291 7.138088 6.283030 9.784202 6.917559 42 H 7.638428 10.050102 9.629907 13.945830 10.623187 43 H 6.510297 8.765302 8.659519 13.630839 9.868409 44 H 3.390782 5.147822 5.013845 9.888922 6.133290 45 H 2.545794 3.915005 3.528998 8.133125 4.477102 46 H 2.764444 4.798212 4.188697 8.569411 5.083655 47 H 2.689735 4.479163 4.390420 9.421225 5.574047 48 H 3.433852 5.703399 5.401295 10.237961 6.524090 21 22 23 24 25 21 C 0.000000 22 C 1.384615 0.000000 23 C 2.410646 1.401386 0.000000 24 C 2.786867 2.424433 1.400383 0.000000 25 C 2.413013 2.787666 2.411158 1.385710 0.000000 26 C 8.038273 9.081883 9.041043 7.933975 6.721342 27 C 8.709715 9.620502 9.380790 8.160813 7.073259 28 C 10.092604 11.004221 10.741229 9.499947 8.436042 29 C 10.848088 11.859378 11.723225 10.536968 9.391838 30 C 10.325350 11.436056 11.462329 10.370585 9.137266 31 C 8.970227 10.104234 10.190802 9.150692 7.886241 32 H 7.842444 8.287710 8.020516 7.260989 6.756928 33 H 9.088057 10.046713 10.095942 9.184651 8.131248 34 H 5.124080 6.014988 5.860127 4.742643 3.554903 35 H 6.799623 8.069565 8.399835 7.542444 6.167359 36 H 2.930169 4.249577 5.271140 5.282146 4.286211 37 H 1.085316 2.133562 3.389233 3.871919 3.401198 38 H 2.148007 1.084709 2.156363 3.406133 3.872334 39 H 3.871617 3.406461 2.155652 1.084764 2.148541 40 H 3.394321 3.871897 3.395220 2.144142 1.084255 41 H 8.265287 9.061445 8.690363 7.418553 6.432238 42 H 11.925866 12.926348 12.761732 11.555116 10.431583 43 H 11.051695 12.214631 12.324396 11.278940 10.013053 44 H 7.097571 8.255818 8.569317 7.790946 6.554563 45 H 5.417425 6.520605 6.822657 6.102847 4.910368 46 H 6.439927 7.425360 7.303407 6.145283 4.916137 47 H 6.771547 7.925094 8.078186 7.112006 5.801903 48 H 7.828727 8.930620 8.931056 7.818101 6.536593 26 27 28 29 30 26 C 0.000000 27 C 1.394819 0.000000 28 C 2.408804 1.386302 0.000000 29 C 2.825902 2.428707 1.385996 0.000000 30 C 2.443681 2.786381 2.383224 1.390741 0.000000 31 C 1.395801 2.380486 2.724322 2.395067 1.384759 32 H 5.653994 5.644785 6.482915 7.255721 7.263520 33 H 3.115872 3.591434 4.001206 4.027400 3.597761 34 H 3.194758 3.607912 4.993137 5.875284 5.633574 35 H 2.757765 4.036318 4.993470 5.047714 4.094367 36 H 7.296020 8.313534 9.599743 10.022507 9.202979 37 H 8.337256 9.149484 10.518657 11.159895 10.512810 38 H 10.060144 10.644019 12.029691 12.855224 12.385843 39 H 8.160274 8.202949 9.488886 10.618868 10.593988 40 H 5.901532 6.137526 7.478205 8.483405 8.320790 41 H 2.145780 1.082840 2.149009 3.405153 3.869148 42 H 3.909788 3.404330 2.146647 1.084118 2.164998 43 H 3.410672 3.870308 3.381490 2.165088 1.084488 44 H 2.727613 3.971736 4.907533 4.962353 4.031665 45 H 3.459013 4.487582 5.711330 6.130608 5.424694 46 H 3.319695 3.652906 4.737987 5.444032 5.226203 47 H 4.006833 4.726973 5.642357 5.964607 5.411047 48 H 2.664180 3.189417 3.929829 4.240580 3.854501 31 32 33 34 35 31 C 0.000000 32 H 6.513486 0.000000 33 H 3.109801 4.158797 0.000000 34 H 4.433716 4.938558 4.898407 0.000000 35 H 2.822949 7.116334 4.799311 3.496598 0.000000 36 H 7.843368 8.683232 8.562589 5.247899 5.201596 37 H 9.135126 8.299386 9.273038 5.651990 6.811232 38 H 11.038407 9.041324 10.892530 7.038430 8.939333 39 H 9.450476 7.316851 9.451208 5.028031 8.082015 40 H 7.128505 6.398271 7.533473 2.768377 5.624024 41 H 3.368346 5.286067 4.132379 3.164972 4.517785 42 H 3.389626 8.043115 4.794435 6.928910 6.055385 43 H 2.134938 8.057241 4.129293 6.554784 4.565459 44 H 2.791768 5.150387 2.706853 3.631857 2.573795 45 H 4.098127 4.579314 3.800307 2.544542 3.017779 46 H 4.247469 7.376039 6.207173 2.668201 3.061488 47 H 4.430429 8.568275 6.826964 3.906796 2.518249 48 H 3.069275 7.875907 5.715418 3.762280 2.475481 36 37 38 39 40 36 H 0.000000 37 H 2.311523 0.000000 38 H 4.711992 2.459803 0.000000 39 H 6.296478 4.956625 4.300481 0.000000 40 H 4.756603 4.296833 4.956576 2.475722 0.000000 41 H 8.215124 8.816182 10.106650 7.358674 5.451731 42 H 11.085529 12.243233 13.927355 11.595977 9.503114 43 H 9.710100 11.155428 13.132907 11.555012 9.238716 44 H 6.040269 7.107719 9.064765 8.305942 6.108484 45 H 4.821697 5.515930 7.340233 6.676062 4.595531 46 H 5.809467 6.876492 8.451846 6.371805 4.034535 47 H 5.369295 6.959526 8.856107 7.530452 5.142943 48 H 6.699490 8.108190 9.920975 8.084353 5.697361 41 42 43 44 45 41 H 0.000000 42 H 4.289670 0.000000 43 H 4.953137 2.525057 0.000000 44 H 4.456482 5.961666 4.511307 0.000000 45 H 4.563314 7.189253 6.073314 1.774239 0.000000 46 H 3.492281 6.400650 6.061786 4.762700 4.394650 47 H 4.895322 6.880249 5.991510 4.920989 4.817099 48 H 3.551937 5.138812 4.552793 4.418381 4.731033 46 47 48 46 H 0.000000 47 H 1.776249 0.000000 48 H 1.773773 1.772183 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312641 0.0724251 0.0655329 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9876637871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.002989 0.000667 -0.000741 Rot= 1.000000 -0.000018 -0.000029 0.000072 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 725. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951074 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004569 0.000027102 0.000033342 2 9 0.000002805 0.000002880 -0.000003869 3 9 -0.000009509 0.000003736 0.000011203 4 8 -0.000031023 -0.000054390 0.000073069 5 7 0.000084443 0.000015609 0.000022251 6 7 -0.000013228 -0.000043415 0.000040791 7 7 -0.000023367 0.000034747 -0.000037308 8 7 0.000061187 -0.000000264 -0.000028602 9 7 0.000014883 -0.000013056 0.000035537 10 6 -0.000068628 -0.000024177 -0.000015248 11 6 0.000059673 0.000058630 -0.000027088 12 6 -0.000015474 0.000026105 0.000023399 13 6 0.000021244 -0.000024972 0.000040431 14 6 -0.000075902 -0.000019674 -0.000013051 15 6 0.000027456 0.000009325 -0.000017532 16 6 0.000037263 0.000004569 -0.000013107 17 6 -0.000018598 -0.000014392 0.000008384 18 6 -0.000023500 0.000031057 -0.000017506 19 6 -0.000034000 0.000029015 -0.000078371 20 6 -0.000033817 0.000013811 0.000002204 21 6 -0.000014408 -0.000000731 0.000054969 22 6 -0.000044288 0.000018589 0.000033344 23 6 0.000018118 -0.000013556 0.000020815 24 6 0.000028954 -0.000006620 -0.000037636 25 6 0.000068704 -0.000022574 -0.000015419 26 6 0.000005483 0.000017106 0.000012999 27 6 -0.000010314 0.000006501 -0.000003925 28 6 0.000046810 -0.000019902 -0.000020789 29 6 -0.000040474 0.000019928 0.000025492 30 6 0.000004012 0.000009734 -0.000021064 31 6 0.000000466 -0.000042605 -0.000003254 32 1 -0.000011420 -0.000004705 -0.000000414 33 1 0.000003683 -0.000001423 0.000018364 34 1 -0.000017358 0.000049834 -0.000085557 35 1 0.000003505 -0.000035780 0.000005370 36 1 -0.000005786 -0.000005739 0.000002132 37 1 0.000006536 -0.000012164 0.000005525 38 1 -0.000014889 0.000004173 0.000000984 39 1 0.000003995 -0.000001247 -0.000013169 40 1 0.000002143 -0.000004664 0.000003154 41 1 0.000003396 -0.000007169 0.000000298 42 1 0.000002938 0.000001776 -0.000007102 43 1 0.000002749 -0.000000080 -0.000000035 44 1 0.000002917 -0.000022744 0.000017971 45 1 -0.000012904 -0.000004236 -0.000023859 46 1 -0.000000506 -0.000004648 0.000002967 47 1 0.000010968 0.000017487 -0.000001179 48 1 -0.000000367 0.000003214 -0.000009909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085557 RMS 0.000027619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094906 RMS 0.000020641 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= -6.99D-07 DEPred=-9.51D-07 R= 7.35D-01 Trust test= 7.35D-01 RLast= 5.81D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00262 0.00306 0.00348 0.00734 0.00946 Eigenvalues --- 0.01119 0.01166 0.01338 0.01576 0.01642 Eigenvalues --- 0.01745 0.01799 0.01828 0.02004 0.02078 Eigenvalues --- 0.02081 0.02141 0.02147 0.02178 0.02183 Eigenvalues --- 0.02184 0.02192 0.02208 0.02214 0.02218 Eigenvalues --- 0.02222 0.02236 0.02241 0.02250 0.02264 Eigenvalues --- 0.02269 0.02317 0.02394 0.02493 0.02523 Eigenvalues --- 0.02651 0.03181 0.04398 0.04542 0.05060 Eigenvalues --- 0.05441 0.05519 0.05616 0.05637 0.05903 Eigenvalues --- 0.06914 0.07828 0.08173 0.09566 0.12721 Eigenvalues --- 0.15595 0.15907 0.15920 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16012 0.16021 0.16112 0.17502 0.17820 Eigenvalues --- 0.19090 0.19196 0.20708 0.21974 0.22054 Eigenvalues --- 0.22318 0.22915 0.23235 0.23409 0.23611 Eigenvalues --- 0.23769 0.24524 0.24776 0.24887 0.24987 Eigenvalues --- 0.25006 0.25054 0.25158 0.25479 0.25749 Eigenvalues --- 0.27377 0.27735 0.29174 0.30272 0.30884 Eigenvalues --- 0.31119 0.32261 0.33532 0.34436 0.34496 Eigenvalues --- 0.34555 0.34579 0.34791 0.34910 0.35344 Eigenvalues --- 0.35408 0.35420 0.35454 0.35486 0.35509 Eigenvalues --- 0.35655 0.35850 0.35860 0.35972 0.36133 Eigenvalues --- 0.38446 0.39373 0.41298 0.41770 0.42443 Eigenvalues --- 0.43061 0.43304 0.45251 0.45546 0.46723 Eigenvalues --- 0.46843 0.46984 0.47027 0.47352 0.47739 Eigenvalues --- 0.47896 0.48127 0.49184 0.49993 0.52490 Eigenvalues --- 0.53309 0.54395 0.54875 0.56694 0.59451 Eigenvalues --- 0.63586 0.64459 1.26926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.79980773D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96735 0.15852 -0.02530 0.05341 -0.05012 RFO-DIIS coefs: -0.00036 -0.02658 -0.02752 -0.04939 0.00000 Iteration 1 RMS(Cart)= 0.00112056 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28208 0.00003 -0.00012 0.00012 -0.00000 3.28208 R2 3.23929 -0.00001 0.00005 -0.00005 -0.00000 3.23929 R3 2.55928 -0.00000 0.00005 -0.00003 0.00003 2.55931 R4 2.53268 -0.00001 -0.00006 -0.00001 -0.00007 2.53260 R5 2.64552 -0.00004 -0.00009 -0.00005 -0.00013 2.64538 R6 1.84274 -0.00009 0.00004 -0.00012 -0.00008 1.84265 R7 2.54766 -0.00003 -0.00008 0.00003 -0.00005 2.54761 R8 2.54414 0.00006 0.00006 0.00003 0.00009 2.54423 R9 2.72553 0.00005 -0.00014 0.00014 0.00000 2.72553 R10 2.49545 -0.00002 0.00001 -0.00002 -0.00001 2.49544 R11 2.56447 0.00003 -0.00003 0.00006 0.00002 2.56449 R12 2.49272 -0.00006 -0.00010 0.00003 -0.00008 2.49264 R13 2.46266 0.00001 0.00001 0.00002 0.00004 2.46270 R14 2.60260 0.00002 -0.00004 0.00007 0.00003 2.60263 R15 2.19574 0.00004 -0.00003 0.00003 0.00001 2.19575 R16 2.04386 -0.00001 -0.00001 0.00000 -0.00001 2.04384 R17 2.04335 -0.00002 0.00002 -0.00004 -0.00002 2.04333 R18 2.93397 0.00003 -0.00007 0.00015 0.00008 2.93405 R19 2.06313 -0.00002 0.00005 -0.00007 -0.00002 2.06311 R20 2.06304 -0.00002 0.00005 -0.00007 -0.00002 2.06302 R21 2.95609 -0.00002 -0.00010 0.00011 0.00001 2.95610 R22 2.87902 0.00001 -0.00005 0.00007 0.00002 2.87904 R23 2.89669 -0.00001 0.00001 -0.00002 -0.00001 2.89668 R24 2.84019 -0.00001 -0.00005 0.00007 0.00002 2.84021 R25 2.06737 -0.00002 0.00005 -0.00009 -0.00004 2.06733 R26 2.06411 0.00000 -0.00000 0.00000 0.00000 2.06411 R27 2.06581 -0.00002 0.00003 -0.00006 -0.00004 2.06577 R28 2.06503 0.00001 -0.00001 0.00003 0.00002 2.06505 R29 2.59074 0.00001 0.00000 0.00000 0.00001 2.59075 R30 2.04174 0.00001 -0.00002 0.00003 0.00001 2.04175 R31 2.77599 0.00001 -0.00001 0.00002 0.00001 2.77600 R32 2.70155 -0.00005 0.00007 -0.00013 -0.00006 2.70148 R33 2.64876 0.00005 -0.00007 0.00013 0.00007 2.64882 R34 2.64746 0.00007 -0.00010 0.00019 0.00009 2.64755 R35 2.61654 -0.00002 0.00001 -0.00006 -0.00005 2.61649 R36 2.05095 -0.00001 0.00002 -0.00002 -0.00001 2.05094 R37 2.64824 0.00006 -0.00007 0.00015 0.00009 2.64832 R38 2.04980 0.00000 0.00000 0.00001 0.00001 2.04982 R39 2.64634 0.00003 -0.00006 0.00010 0.00004 2.64638 R40 2.61861 -0.00002 0.00002 -0.00007 -0.00004 2.61857 R41 2.04991 0.00001 -0.00001 0.00003 0.00002 2.04993 R42 2.04895 -0.00000 0.00000 -0.00001 -0.00000 2.04894 R43 2.63583 0.00001 -0.00004 0.00004 -0.00000 2.63583 R44 2.63768 -0.00001 0.00000 -0.00001 -0.00001 2.63767 R45 2.61973 0.00001 0.00000 0.00003 0.00003 2.61976 R46 2.04627 0.00001 -0.00000 0.00001 0.00001 2.04628 R47 2.61915 0.00003 -0.00003 0.00006 0.00004 2.61919 R48 2.62812 -0.00002 0.00003 -0.00005 -0.00002 2.62810 R49 2.04869 0.00001 -0.00001 0.00003 0.00001 2.04870 R50 2.61682 0.00001 -0.00003 0.00002 -0.00001 2.61681 R51 2.04939 -0.00000 0.00001 -0.00001 -0.00000 2.04939 A1 1.56383 0.00000 -0.00003 0.00008 0.00005 1.56388 A2 1.86234 -0.00006 0.00011 -0.00037 -0.00025 1.86208 A3 1.91388 0.00003 0.00006 -0.00002 0.00004 1.91393 A4 2.10560 -0.00006 0.00010 -0.00014 -0.00004 2.10556 A5 2.26288 0.00003 -0.00014 0.00016 0.00002 2.26290 A6 1.78597 -0.00005 -0.00014 0.00007 -0.00006 1.78590 A7 1.78409 -0.00003 -0.00009 0.00007 -0.00002 1.78407 A8 1.96130 -0.00003 0.00005 -0.00008 -0.00003 1.96127 A9 2.01225 0.00006 0.00015 -0.00009 0.00006 2.01231 A10 2.12084 -0.00004 -0.00008 0.00002 -0.00006 2.12078 A11 2.15006 -0.00002 -0.00007 0.00007 -0.00000 2.15006 A12 1.92857 -0.00000 0.00002 -0.00004 -0.00002 1.92855 A13 2.14589 -0.00000 0.00005 -0.00007 -0.00003 2.14587 A14 2.20869 0.00000 -0.00007 0.00011 0.00005 2.20874 A15 1.96602 0.00003 0.00006 0.00005 0.00011 1.96613 A16 1.90411 0.00000 -0.00010 0.00024 0.00014 1.90425 A17 1.85447 -0.00000 -0.00000 0.00002 0.00002 1.85448 A18 1.92670 -0.00000 -0.00005 0.00005 -0.00001 1.92669 A19 1.91305 -0.00003 -0.00000 -0.00016 -0.00016 1.91289 A20 1.89711 -0.00000 0.00011 -0.00021 -0.00010 1.89701 A21 1.92008 0.00000 -0.00001 0.00008 0.00007 1.92014 A22 1.92662 -0.00003 0.00011 -0.00028 -0.00018 1.92644 A23 1.86939 0.00001 -0.00002 0.00001 -0.00001 1.86938 A24 1.90973 0.00000 -0.00002 0.00005 0.00003 1.90975 A25 1.91245 0.00001 0.00004 0.00004 0.00008 1.91253 A26 1.92528 0.00000 -0.00010 0.00012 0.00001 1.92529 A27 1.94412 -0.00002 0.00004 -0.00021 -0.00017 1.94395 A28 1.92874 -0.00008 0.00000 -0.00030 -0.00029 1.92845 A29 1.88442 0.00004 -0.00011 0.00029 0.00018 1.88460 A30 1.91100 0.00007 -0.00013 0.00032 0.00019 1.91119 A31 1.90453 -0.00002 0.00008 -0.00005 0.00003 1.90456 A32 1.88991 0.00000 0.00012 -0.00004 0.00008 1.88999 A33 1.92099 0.00000 -0.00008 0.00003 -0.00004 1.92094 A34 1.92892 -0.00001 0.00009 -0.00011 -0.00002 1.92890 A35 1.93021 0.00000 0.00001 0.00002 0.00002 1.93023 A36 1.89774 0.00000 -0.00001 0.00003 0.00002 1.89776 A37 1.89438 0.00000 -0.00006 0.00006 0.00001 1.89439 A38 1.89076 0.00000 0.00005 -0.00003 0.00002 1.89077 A39 1.98195 0.00001 0.00002 -0.00004 -0.00002 1.98193 A40 2.13891 0.00001 0.00019 -0.00003 0.00016 2.13907 A41 2.16205 -0.00002 -0.00020 0.00008 -0.00012 2.16193 A42 1.92769 -0.00001 0.00004 -0.00010 -0.00006 1.92763 A43 2.10845 0.00000 -0.00004 0.00006 0.00002 2.10847 A44 2.24673 0.00001 0.00000 0.00005 0.00005 2.24678 A45 1.98992 0.00003 -0.00008 0.00014 0.00006 1.98998 A46 2.08800 -0.00001 0.00002 -0.00006 -0.00004 2.08796 A47 2.20515 -0.00002 0.00006 -0.00009 -0.00002 2.20513 A48 2.11616 0.00000 0.00003 -0.00003 0.00001 2.11617 A49 2.09264 -0.00001 0.00003 -0.00006 -0.00004 2.09260 A50 2.07438 0.00001 -0.00006 0.00009 0.00003 2.07441 A51 2.10891 -0.00001 0.00004 -0.00006 -0.00002 2.10889 A52 2.09719 0.00002 -0.00005 0.00011 0.00006 2.09724 A53 2.07691 -0.00001 0.00002 -0.00005 -0.00004 2.07688 A54 2.09136 -0.00001 0.00006 -0.00008 -0.00002 2.09134 A55 2.10144 -0.00001 0.00005 -0.00008 -0.00003 2.10141 A56 2.09035 0.00002 -0.00011 0.00016 0.00005 2.09040 A57 2.09430 -0.00001 0.00006 -0.00009 -0.00002 2.09427 A58 2.09730 -0.00003 0.00007 -0.00010 -0.00003 2.09727 A59 2.09159 0.00004 -0.00013 0.00019 0.00006 2.09164 A60 2.09198 -0.00002 0.00009 -0.00013 -0.00004 2.09195 A61 2.09059 0.00002 -0.00011 0.00016 0.00005 2.09063 A62 2.10061 0.00000 0.00002 -0.00003 -0.00001 2.10060 A63 2.10809 0.00000 0.00000 -0.00001 -0.00000 2.10808 A64 2.08103 0.00000 -0.00004 0.00006 0.00002 2.08105 A65 2.09404 -0.00000 0.00004 -0.00006 -0.00001 2.09403 A66 2.09877 0.00001 -0.00006 0.00007 0.00001 2.09878 A67 2.14073 0.00000 0.00001 -0.00001 -0.00001 2.14072 A68 2.04353 -0.00001 0.00005 -0.00005 -0.00000 2.04353 A69 2.09479 0.00001 -0.00002 0.00003 0.00001 2.09481 A70 2.08522 -0.00000 -0.00004 -0.00001 -0.00005 2.08517 A71 2.10316 -0.00000 0.00006 -0.00002 0.00004 2.10319 A72 2.07195 0.00000 0.00002 0.00001 0.00003 2.07197 A73 2.07597 0.00001 -0.00002 0.00004 0.00002 2.07599 A74 2.13527 -0.00001 -0.00000 -0.00005 -0.00005 2.13522 A75 2.06382 0.00001 0.00000 0.00004 0.00004 2.06387 A76 2.09794 -0.00001 -0.00002 -0.00003 -0.00005 2.09789 A77 2.12142 -0.00000 0.00002 -0.00001 0.00001 2.12143 A78 2.08208 -0.00000 0.00001 -0.00003 -0.00003 2.08206 A79 2.12105 0.00000 0.00003 -0.00000 0.00002 2.12107 A80 2.08005 0.00000 -0.00003 0.00004 0.00000 2.08005 A81 2.08389 -0.00000 0.00002 -0.00003 -0.00001 2.08388 A82 2.05243 -0.00001 0.00002 -0.00003 -0.00001 2.05242 A83 2.14686 0.00001 -0.00004 0.00006 0.00002 2.14689 A84 3.14051 -0.00004 -0.00054 0.00020 -0.00033 3.14017 A85 3.14373 0.00000 -0.00008 0.00012 0.00003 3.14377 D1 0.00021 -0.00001 -0.00003 -0.00044 -0.00046 -0.00025 D2 3.11736 -0.00000 0.00001 0.00016 0.00017 3.11753 D3 0.00686 0.00001 -0.00000 0.00046 0.00046 0.00733 D4 -3.11010 0.00001 0.00001 0.00022 0.00023 -3.10987 D5 1.22744 -0.00001 0.00061 -0.00015 0.00046 1.22790 D6 -0.88186 0.00001 0.00057 -0.00007 0.00050 -0.88136 D7 -2.97838 0.00001 0.00065 -0.00006 0.00059 -2.97778 D8 0.00393 -0.00000 -0.00003 -0.00007 -0.00010 0.00383 D9 3.10600 0.00000 0.00035 -0.00001 0.00034 3.10634 D10 -0.00555 -0.00000 0.00005 0.00001 0.00006 -0.00549 D11 -3.13976 0.00001 -0.00022 0.00027 0.00005 -3.13971 D12 -3.10297 -0.00000 -0.00039 -0.00004 -0.00043 -3.10340 D13 0.04600 0.00000 -0.00066 0.00022 -0.00044 0.04556 D14 -1.58794 0.00002 0.00021 0.00026 0.00047 -1.58747 D15 2.54929 -0.00000 0.00031 -0.00001 0.00030 2.54959 D16 0.50692 -0.00000 0.00024 0.00010 0.00034 0.50727 D17 1.50531 0.00002 0.00069 0.00032 0.00100 1.50631 D18 -0.64065 0.00000 0.00079 0.00005 0.00084 -0.63981 D19 -2.68302 0.00000 0.00072 0.00016 0.00088 -2.68214 D20 -0.00120 0.00000 0.00000 0.00010 0.00011 -0.00109 D21 3.13290 0.00000 0.00003 0.00001 0.00004 3.13293 D22 -0.00197 -0.00000 0.00002 -0.00010 -0.00008 -0.00205 D23 -3.13593 -0.00000 -0.00000 -0.00000 -0.00000 -3.13594 D24 0.00441 0.00000 -0.00004 0.00005 0.00001 0.00442 D25 3.13829 -0.00001 0.00024 -0.00022 0.00002 3.13831 D26 -0.00729 0.00001 0.00005 0.00028 0.00033 -0.00696 D27 -3.12406 -0.00000 0.00001 -0.00033 -0.00032 -3.12438 D28 0.01290 0.00000 -0.00005 0.00009 0.00004 0.01294 D29 3.13892 -0.00000 -0.00005 -0.00010 -0.00015 3.13877 D30 0.89680 0.00000 -0.00065 -0.00010 -0.00075 0.89606 D31 3.01622 -0.00003 -0.00054 -0.00037 -0.00091 3.01531 D32 -1.15402 -0.00002 -0.00065 -0.00018 -0.00082 -1.15484 D33 3.03008 0.00003 -0.00078 0.00028 -0.00049 3.02959 D34 -1.13369 -0.00001 -0.00066 0.00001 -0.00065 -1.13434 D35 0.97926 0.00001 -0.00077 0.00020 -0.00057 0.97869 D36 -1.16392 0.00001 -0.00068 -0.00005 -0.00073 -1.16465 D37 0.95550 -0.00003 -0.00057 -0.00032 -0.00089 0.95461 D38 3.06845 -0.00001 -0.00068 -0.00013 -0.00081 3.06764 D39 -1.04204 -0.00001 0.00013 0.00001 0.00014 -1.04190 D40 1.08634 0.00001 -0.00000 0.00006 0.00006 1.08640 D41 -3.13285 -0.00001 0.00008 0.00001 0.00010 -3.13275 D42 3.12568 -0.00000 0.00009 0.00006 0.00015 3.12583 D43 -1.02912 0.00002 -0.00005 0.00012 0.00007 -1.02905 D44 1.03488 0.00001 0.00004 0.00007 0.00011 1.03499 D45 1.02053 -0.00002 0.00011 -0.00008 0.00002 1.02056 D46 -3.13427 0.00000 -0.00003 -0.00003 -0.00006 -3.13433 D47 -1.07027 -0.00001 0.00006 -0.00008 -0.00002 -1.07029 D48 -0.01994 -0.00002 -0.00031 0.00009 -0.00021 -0.02015 D49 3.14108 -0.00002 -0.00016 -0.00033 -0.00050 3.14058 D50 2.06235 0.00000 -0.00031 0.00021 -0.00009 2.06226 D51 -1.05982 -0.00001 -0.00016 -0.00022 -0.00038 -1.06019 D52 -2.11731 0.00001 -0.00036 0.00037 0.00000 -2.11731 D53 1.04370 0.00001 -0.00022 -0.00006 -0.00028 1.04342 D54 1.00151 -0.00003 -0.00037 0.00040 0.00003 1.00154 D55 3.09794 -0.00003 -0.00037 0.00038 0.00001 3.09795 D56 -1.09157 -0.00003 -0.00025 0.00028 0.00003 -1.09153 D57 -1.13711 0.00004 -0.00031 0.00069 0.00038 -1.13673 D58 0.95932 0.00004 -0.00031 0.00068 0.00036 0.95968 D59 3.05300 0.00003 -0.00019 0.00058 0.00039 3.05339 D60 3.08036 0.00000 -0.00043 0.00059 0.00016 3.08053 D61 -1.10639 0.00000 -0.00044 0.00058 0.00014 -1.10625 D62 0.98729 -0.00000 -0.00031 0.00048 0.00016 0.98745 D63 2.36176 0.00000 -0.00098 -0.00035 -0.00133 2.36044 D64 -0.80682 0.00002 -0.00094 0.00031 -0.00063 -0.80745 D65 -1.77366 -0.00003 -0.00102 -0.00060 -0.00161 -1.77528 D66 1.34093 -0.00001 -0.00098 0.00006 -0.00091 1.34002 D67 0.30112 -0.00001 -0.00092 -0.00050 -0.00142 0.29970 D68 -2.86747 0.00001 -0.00088 0.00016 -0.00072 -2.86819 D69 -0.01247 -0.00001 0.00003 -0.00042 -0.00039 -0.01286 D70 -3.13726 -0.00001 0.00003 -0.00021 -0.00018 -3.13744 D71 3.10200 -0.00000 0.00001 -0.00015 -0.00013 3.10187 D72 -0.02278 0.00000 0.00002 0.00006 0.00008 -0.02271 D73 2.86930 0.00001 0.00043 0.00038 0.00081 2.87011 D74 -0.27497 0.00001 0.00040 0.00037 0.00077 -0.27421 D75 -0.28995 0.00000 0.00042 0.00017 0.00059 -0.28937 D76 2.84896 0.00000 0.00039 0.00015 0.00054 2.84950 D77 3.12718 0.00000 -0.00002 -0.00000 -0.00002 3.12716 D78 -0.03493 0.00000 -0.00008 0.00013 0.00005 -0.03488 D79 -0.01176 0.00000 0.00001 0.00001 0.00002 -0.01174 D80 3.10932 0.00000 -0.00005 0.00014 0.00009 3.10941 D81 -3.13028 -0.00000 0.00003 -0.00001 0.00002 -3.13026 D82 0.00413 -0.00000 0.00006 -0.00009 -0.00003 0.00410 D83 0.00870 -0.00000 0.00000 -0.00002 -0.00002 0.00868 D84 -3.14008 -0.00000 0.00003 -0.00010 -0.00007 -3.14015 D85 0.00632 -0.00000 -0.00003 0.00001 -0.00001 0.00631 D86 3.13804 0.00000 -0.00003 0.00008 0.00005 3.13809 D87 -3.11499 -0.00000 0.00004 -0.00012 -0.00008 -3.11507 D88 0.01673 -0.00000 0.00003 -0.00005 -0.00003 0.01670 D89 3.14077 0.00000 0.00003 0.00003 0.00006 3.14082 D90 0.00231 -0.00000 0.00003 -0.00002 0.00000 0.00231 D91 0.00899 -0.00000 0.00004 -0.00004 -0.00000 0.00899 D92 -3.12947 -0.00000 0.00003 -0.00009 -0.00005 -3.12952 D93 3.13941 -0.00000 -0.00002 -0.00004 -0.00006 3.13935 D94 0.00057 0.00000 -0.00005 0.00004 -0.00002 0.00056 D95 -0.00533 0.00000 -0.00001 0.00001 -0.00000 -0.00533 D96 3.13902 0.00000 -0.00005 0.00009 0.00003 3.13906 D97 -0.00025 0.00000 -0.00000 0.00001 0.00001 -0.00024 D98 -3.13461 0.00000 -0.00003 0.00009 0.00006 -3.13455 D99 3.13856 -0.00000 0.00004 -0.00006 -0.00003 3.13854 D100 0.00421 0.00000 0.00001 0.00001 0.00002 0.00423 D101 -3.12410 -0.00000 0.00005 -0.00016 -0.00010 -3.12420 D102 0.01269 -0.00000 -0.00008 -0.00002 -0.00010 0.01259 D103 -0.00088 0.00001 -0.00008 0.00025 0.00017 -0.00071 D104 3.13591 0.00001 -0.00022 0.00039 0.00017 3.13608 D105 -0.01513 0.00001 -0.00015 0.00040 0.00025 -0.01488 D106 3.12339 0.00000 -0.00002 0.00006 0.00004 3.12343 D107 -3.13788 -0.00000 -0.00000 -0.00002 -0.00002 -3.13791 D108 0.00065 -0.00001 0.00012 -0.00036 -0.00024 0.00041 D109 -3.14110 -0.00000 0.00003 -0.00005 -0.00003 -3.14112 D110 0.00056 -0.00000 0.00001 -0.00000 0.00000 0.00056 D111 0.00535 -0.00000 0.00016 -0.00019 -0.00003 0.00532 D112 -3.13618 -0.00000 0.00014 -0.00014 0.00000 -3.13618 D113 -3.14148 -0.00000 0.00002 -0.00010 -0.00009 -3.14156 D114 -0.00096 -0.00000 -0.00001 0.00001 -0.00000 -0.00096 D115 0.00005 -0.00000 0.00004 -0.00016 -0.00012 -0.00006 D116 3.14057 -0.00000 0.00001 -0.00004 -0.00003 3.14054 D117 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00025 D118 -3.14090 0.00000 0.00001 0.00006 0.00006 -3.14084 D119 -3.14080 -0.00000 0.00003 -0.00007 -0.00003 -3.14084 D120 0.00178 -0.00000 0.00004 -0.00006 -0.00002 0.00176 D121 3.13853 -0.00000 0.00004 -0.00012 -0.00008 3.13844 D122 -0.00006 0.00000 -0.00008 0.00021 0.00013 0.00007 D123 -0.00403 -0.00000 0.00004 -0.00013 -0.00009 -0.00413 D124 3.14057 0.00000 -0.00009 0.00021 0.00012 3.14069 Item Value Threshold Converged? Maximum Force 0.000095 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.006117 0.000006 NO RMS Displacement 0.001121 0.000004 NO Predicted change in Energy=-2.350576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962013 7.969818 6.683250 2 9 0 -2.022634 10.800738 2.799952 3 9 0 2.363247 9.401250 -0.057765 4 8 0 1.083477 8.433721 4.451489 5 7 0 1.116012 11.187841 5.101056 6 7 0 2.092222 10.915359 5.990012 7 7 0 2.737578 12.566331 4.584744 8 7 0 -0.483775 7.382915 6.488761 9 7 0 3.758191 4.218300 11.984288 10 6 0 3.038701 11.766719 5.639061 11 6 0 1.519435 12.168755 4.271772 12 6 0 -0.113253 10.433464 5.105026 13 6 0 -0.057555 9.194590 4.170808 14 6 0 -1.348638 8.334178 4.370384 15 6 0 -1.350589 7.107830 3.450759 16 6 0 -1.468244 7.888853 5.800877 17 6 0 -2.182071 7.277752 8.043792 18 6 0 -0.861093 7.036708 7.767276 19 6 0 2.977957 4.700713 11.271112 20 6 0 0.126134 6.446880 8.681297 21 6 0 -0.110415 6.378395 10.061192 22 6 0 0.818725 5.805261 10.912835 23 6 0 2.015709 5.292387 10.394954 24 6 0 2.267323 5.364600 9.019234 25 6 0 1.329040 5.937036 8.175391 26 6 0 0.054211 9.652296 2.721969 27 6 0 1.171907 9.309801 1.961066 28 6 0 1.278402 9.746170 0.649533 29 6 0 0.303847 10.525218 0.045905 30 6 0 -0.815804 10.874716 0.793141 31 6 0 -0.919868 10.437213 2.102840 32 1 0 3.979859 11.815980 6.169681 33 1 0 0.900167 12.556968 3.474921 34 1 0 0.937037 8.020139 5.322296 35 1 0 -2.212697 8.961679 4.132797 36 1 0 -2.732270 7.068106 8.949714 37 1 0 -1.021674 6.793721 10.479538 38 1 0 0.629963 5.758857 11.979992 39 1 0 3.195193 4.969443 8.619676 40 1 0 1.518986 5.988049 7.109124 41 1 0 1.953838 8.706232 2.404735 42 1 0 0.423173 10.848193 -0.982090 43 1 0 -1.610666 11.481672 0.373719 44 1 0 -0.936500 11.090233 4.817201 45 1 0 -0.268936 10.108369 6.135506 46 1 0 -0.460195 6.501811 3.632469 47 1 0 -2.236422 6.493734 3.632913 48 1 0 -1.354382 7.414016 2.401760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896585 0.000000 3 F 8.709114 5.418584 0.000000 4 O 4.643485 4.240078 4.786157 0.000000 5 N 5.430406 3.911014 5.600084 2.829871 0.000000 6 N 5.890848 5.207846 6.240319 3.089198 1.348137 7 N 7.616890 5.381675 5.631230 4.453344 2.190043 8 N 2.554202 5.258985 7.418640 2.776859 4.354596 9 N 9.345375 12.692457 13.184077 9.036976 10.145664 10 C 7.177421 5.883092 6.205280 4.042537 2.078769 11 C 6.597703 4.072343 5.207302 3.764683 1.346349 12 C 4.083598 3.015624 5.818327 2.420381 1.442288 13 C 4.030919 2.884527 4.876866 1.399877 2.493125 14 C 2.843429 3.000741 5.875818 2.435501 3.840804 15 C 3.713315 3.809562 5.600187 2.946884 5.045205 16 C 1.736802 4.218054 7.161799 2.937518 4.248701 17 C 1.714158 6.319391 9.529133 4.990461 5.901342 18 C 2.541589 6.339669 8.787416 4.089919 5.315033 19 C 8.186500 11.574833 12.280732 8.001979 9.144357 20 C 3.980978 7.626500 9.492323 4.770254 6.022848 21 C 4.698376 8.714316 10.846656 6.092496 7.016968 22 C 6.071959 9.942182 11.647779 6.980537 7.927000 23 C 6.761886 10.214412 11.236676 6.786885 7.974409 24 C 6.292053 9.307781 9.934569 5.628968 7.112508 25 C 4.977130 7.986529 8.991953 4.490120 6.088338 26 C 5.255481 2.374507 3.622374 2.352775 3.024133 27 C 6.417466 3.623770 2.345919 2.641504 3.659193 28 C 7.585664 4.078389 1.340197 4.026834 4.681971 29 C 7.826254 3.615687 2.348442 4.938760 5.162677 30 C 6.909271 2.342904 3.605760 4.790536 4.731606 31 C 5.589146 1.354329 4.064514 3.680153 3.701021 32 H 7.952754 6.958139 6.872076 4.772932 3.120598 33 H 6.800865 3.476017 4.957724 4.241279 2.136683 34 H 4.130051 4.780544 5.734684 0.975089 3.180458 35 H 2.837265 2.279197 6.220393 3.353366 4.119906 36 H 2.450046 7.228810 10.608606 6.054655 6.825955 37 H 4.422660 8.719756 11.370648 6.592316 7.266777 38 H 6.770976 10.804165 12.695625 8.002433 8.776666 39 H 7.117808 9.751867 9.779112 5.816730 7.441247 40 H 4.918143 7.367089 7.982920 3.637857 5.588610 41 H 6.558474 4.511704 2.591249 2.240757 3.759054 42 H 8.860134 4.504227 2.590734 5.982429 6.131889 43 H 7.346390 2.553428 4.506252 5.759914 5.465238 44 H 4.161951 2.309283 6.124237 3.357246 2.074345 45 H 3.482253 3.831547 6.766462 2.733016 2.037996 46 H 4.209680 4.649201 5.476896 2.604993 5.157524 47 H 3.465524 4.392017 6.575083 3.931329 5.952219 48 H 4.607011 3.474911 4.880484 3.344300 5.256501 6 7 8 9 10 6 N 0.000000 7 N 2.262072 0.000000 8 N 4.400304 6.392981 0.000000 9 N 9.140973 11.201987 7.629539 0.000000 10 C 1.320532 1.357069 5.687492 9.887275 0.000000 11 C 2.202598 1.319050 5.642000 11.300649 2.083094 12 C 2.424778 3.598202 3.370142 10.046919 3.463753 13 C 3.300317 4.399176 2.972665 10.018674 4.284672 14 C 4.596217 5.886785 2.477986 10.049462 5.713197 15 C 5.726957 6.913340 3.171198 10.357130 6.764598 16 C 4.676798 6.406772 1.303203 8.889497 5.947823 17 C 5.976603 8.008560 2.305080 7.757221 7.293149 18 C 5.188899 7.325003 1.377254 6.860350 6.489276 19 C 8.203437 10.326338 6.484495 1.161941 9.036157 20 C 5.574570 7.813391 2.460765 5.391489 6.785200 21 C 6.481525 8.740315 3.729708 4.830157 7.648936 22 C 7.208959 9.457210 4.874210 3.508121 8.263170 23 C 7.143332 9.337553 5.086852 2.591503 8.098273 24 C 6.325960 8.470583 4.247990 3.511159 7.280640 25 C 5.490175 7.669698 2.867330 4.833480 6.583397 26 C 4.053261 4.377442 4.430377 11.359504 4.678396 27 C 4.433644 4.465423 5.191743 11.535910 4.800939 28 C 5.527208 5.056520 6.541165 12.852368 5.663626 29 C 6.219558 5.539878 7.211436 13.936810 6.348554 30 C 5.955311 5.464828 6.689022 13.801126 6.255863 31 C 4.940791 4.906109 5.362390 12.577843 5.471994 32 H 2.099183 2.149026 6.299039 9.569928 1.081555 33 H 3.231340 2.146596 6.145678 12.251979 3.143457 34 H 3.187883 4.945078 1.945611 8.172823 4.307458 35 H 5.079216 6.140276 3.321481 10.945184 6.141194 36 H 6.843750 8.899589 3.348301 7.710779 8.145029 37 H 6.843982 9.066620 4.069740 5.634197 8.040371 38 H 8.037884 10.270026 5.833660 3.486997 9.061117 39 H 6.594361 8.614104 4.888808 3.493107 7.423713 40 H 5.085213 7.150612 2.518243 5.649184 6.153345 41 H 4.213502 4.501895 4.936840 10.731498 4.583053 42 H 7.169410 6.268821 8.285187 14.940039 7.178044 43 H 6.750914 6.149508 7.447378 14.710082 7.030056 44 H 3.252572 3.966328 4.091856 10.983202 4.115254 45 H 2.499494 4.181575 2.756636 9.225991 3.733236 46 H 5.617138 6.921776 2.989198 9.631307 6.632340 47 H 6.621469 7.907156 3.466740 10.528934 7.723725 48 H 6.083916 6.932237 4.178816 11.321477 6.980353 11 12 13 14 15 11 C 0.000000 12 C 2.524128 0.000000 13 C 3.367900 1.552634 0.000000 14 C 4.789524 2.544184 1.564300 0.000000 15 C 5.875718 3.915027 2.558315 1.532855 0.000000 16 C 5.438930 2.965679 2.520341 1.502975 2.479293 17 C 7.200777 4.782767 4.815375 3.912106 4.670780 18 C 6.650065 4.380044 4.270445 3.668788 4.344765 19 C 10.338748 8.968870 8.934404 8.918607 9.256805 20 C 7.356974 5.360958 5.284710 4.931615 5.475043 21 C 8.348777 6.403684 6.529194 6.143581 6.765200 22 C 9.224358 7.484617 7.596733 7.341427 7.879416 23 C 9.220851 7.677662 7.633191 7.541006 7.927776 24 C 8.330322 6.832389 6.601599 6.595860 6.865570 25 C 7.355869 5.632513 5.345183 5.233959 5.556376 26 C 3.298687 2.513409 1.523523 2.534302 2.996482 27 C 3.692391 3.577532 2.531365 3.620745 3.664812 28 C 4.364359 4.718103 3.806364 4.768626 4.660397 29 C 4.694339 5.077115 4.349254 5.121765 5.099875 30 C 4.385060 4.390971 3.847909 4.419831 4.640944 31 C 3.694956 3.108659 2.562068 3.122236 3.617624 32 H 3.127330 4.449540 5.212282 6.614627 7.613992 33 H 1.081283 2.862435 3.564699 4.867333 5.895727 34 H 4.319005 2.640919 1.922101 2.495810 3.093249 35 H 4.922749 2.742087 2.168024 1.093985 2.155264 36 H 8.122608 5.741646 5.874859 4.948499 5.670020 37 H 8.595614 6.554260 6.818633 6.308857 7.043478 38 H 10.064523 8.346824 8.559223 8.273650 8.859466 39 H 8.575694 7.290686 6.944397 7.072788 7.207950 40 H 6.800860 5.142210 4.626130 4.607416 4.782468 41 H 3.957727 3.814153 2.720884 3.861158 3.816843 42 H 5.527091 6.124764 5.433034 6.173213 6.065204 43 H 5.046229 5.072105 4.696891 5.093987 5.354093 44 H 2.737210 1.091753 2.187197 2.822293 4.230622 45 H 3.304084 1.091702 2.177088 2.725649 4.169061 46 H 6.036712 4.212681 2.775425 2.165968 1.092282 47 H 6.835238 4.711309 3.511612 2.172386 1.093158 48 H 5.862023 4.238527 2.825197 2.173065 1.092778 16 17 18 19 20 16 C 0.000000 17 C 2.431801 0.000000 18 C 2.227444 1.370966 0.000000 19 C 7.736692 6.609283 5.698425 0.000000 20 C 3.594182 2.534674 1.468996 4.229555 0.000000 21 C 4.719689 3.028285 2.501789 3.717064 1.401697 22 C 5.975257 4.405045 3.772638 2.451667 2.423039 23 C 6.323378 5.204901 4.268880 1.429564 2.799994 24 C 5.539326 4.940521 3.761692 2.452897 2.422854 25 C 4.156044 3.760684 2.484455 3.718994 1.401023 26 C 3.860994 6.241891 5.756231 10.303121 6.767086 27 C 4.871718 7.237261 6.558362 10.544310 7.379124 28 C 6.126177 8.528953 7.910808 11.881207 8.759126 29 C 6.573464 8.982873 8.552564 12.925981 9.551671 30 C 5.866727 8.208335 7.960585 12.739655 9.094833 31 C 4.524416 6.846186 6.607021 11.495986 7.764856 32 H 6.726081 7.878907 6.987743 8.812232 7.070123 33 H 5.728067 7.631834 7.211076 11.261374 8.064655 34 H 2.455943 4.205534 3.190350 7.111425 3.796788 35 H 2.118409 4.258219 4.329178 9.800727 5.699403 36 H 3.490925 1.080446 2.213696 6.603039 2.937420 37 H 4.825826 2.741107 2.727855 4.583047 2.161349 38 H 6.864460 5.070331 4.647917 2.671191 3.407141 39 H 6.181927 5.880043 4.631806 2.673859 3.406720 40 H 3.774666 4.029239 2.682839 4.594342 2.149952 41 H 4.890045 7.137595 6.282355 9.782926 6.916676 42 H 7.638311 10.049970 9.629546 13.944870 10.622657 43 H 6.510199 8.765242 8.659344 13.630482 9.868205 44 H 3.391048 5.147557 5.013950 9.889485 6.133609 45 H 2.544910 3.913314 3.528232 8.133849 4.477011 46 H 2.764425 4.798616 4.188492 8.568180 5.083057 47 H 2.690078 4.480345 4.390820 9.420550 5.574051 48 H 3.434012 5.704048 5.401338 10.237020 6.523793 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401432 0.000000 24 C 2.786950 2.424529 1.400404 0.000000 25 C 2.413105 2.787721 2.411130 1.385687 0.000000 26 C 8.038017 9.081544 9.040519 7.933331 6.720725 27 C 8.709163 9.619808 9.379876 8.159796 7.072345 28 C 10.092079 11.003520 10.740253 9.498843 8.435082 29 C 10.847752 11.858890 11.722449 10.536026 9.391004 30 C 10.325272 11.435877 11.461879 10.369940 9.136665 31 C 8.970206 10.104143 10.190487 9.150197 7.885750 32 H 7.838464 8.283660 8.016738 7.257619 6.753642 33 H 9.087079 10.045633 10.094822 9.183609 8.130304 34 H 5.123438 6.014467 5.859695 4.742246 3.554312 35 H 6.799913 8.069784 8.399865 7.542335 6.167246 36 H 2.930053 4.249493 5.271167 5.282299 4.286389 37 H 1.085312 2.133511 3.389226 3.871998 3.401303 38 H 2.147971 1.084716 2.156440 3.406241 3.872396 39 H 3.871713 3.406578 2.155711 1.084776 2.148524 40 H 3.394410 3.871950 3.395196 2.144112 1.084254 41 H 8.264460 9.060457 8.689175 7.417302 6.431118 42 H 11.925514 12.925822 12.760889 11.554097 10.430700 43 H 11.051757 12.214604 12.324082 11.278399 10.012539 44 H 7.098118 8.256422 8.569824 7.791305 6.554811 45 H 5.417457 6.520937 6.823209 6.103428 4.910669 46 H 6.439415 7.424591 7.302329 6.144089 4.915127 47 H 6.771704 7.924972 8.077688 7.111337 5.801425 48 H 7.828593 8.930223 8.930284 7.817148 6.535827 26 27 28 29 30 26 C 0.000000 27 C 1.394819 0.000000 28 C 2.408828 1.386319 0.000000 29 C 2.825886 2.428705 1.386016 0.000000 30 C 2.443689 2.786396 2.383263 1.390730 0.000000 31 C 1.395796 2.380479 2.724341 2.395037 1.384756 32 H 5.654994 5.646057 6.484907 7.258082 7.265778 33 H 3.117643 3.593006 4.003307 4.030106 3.600899 34 H 3.194529 3.607805 4.993038 5.875087 5.633321 35 H 2.757944 4.036477 4.993629 5.047804 4.094426 36 H 7.295705 8.313181 9.599506 10.022347 9.202869 37 H 8.337196 9.149142 10.518379 11.159828 10.513000 38 H 10.059888 10.643392 12.029067 12.854843 12.385794 39 H 8.159523 8.201797 9.487591 10.617724 10.593158 40 H 5.900796 6.136530 7.477143 8.482424 8.320000 41 H 2.145753 1.082845 2.149051 3.405181 3.869170 42 H 3.909777 3.404324 2.146640 1.084125 2.164998 43 H 3.410676 3.870323 3.381531 2.165092 1.084488 44 H 2.727483 3.971501 4.907316 4.962153 4.031634 45 H 3.458997 4.487726 5.711510 6.130667 5.424686 46 H 3.319514 3.652690 4.737773 5.443804 5.225948 47 H 4.006661 4.726734 5.642065 5.964265 5.410681 48 H 2.663938 3.189098 3.929478 4.240207 3.854111 31 32 33 34 35 31 C 0.000000 32 H 6.515176 0.000000 33 H 3.112635 4.158761 0.000000 34 H 4.433423 4.938140 4.898670 0.000000 35 H 2.823001 7.116436 4.800919 3.496030 0.000000 36 H 7.843173 8.678914 8.561283 5.246746 5.201756 37 H 9.135342 8.295376 9.272170 5.651353 6.811732 38 H 11.038439 9.037160 10.891444 7.037941 8.939645 39 H 9.449836 7.313907 9.450194 5.027796 8.081788 40 H 7.127830 6.395563 7.532666 2.767817 5.623740 41 H 3.368327 5.286786 4.133242 3.164928 4.517905 42 H 3.389610 8.045772 4.797122 6.928725 6.055478 43 H 2.134936 8.059708 4.132553 6.554495 4.565465 44 H 2.791857 5.150388 2.706728 3.631905 2.574456 45 H 4.098079 4.579231 3.800152 2.544874 3.017274 46 H 4.247170 7.375087 6.208086 2.667038 3.061461 47 H 4.430065 8.567592 6.828321 3.905736 2.518175 48 H 3.068857 7.875826 5.717047 3.761318 2.475573 36 37 38 39 40 36 H 0.000000 37 H 2.311230 0.000000 38 H 4.711828 2.459718 0.000000 39 H 6.296676 4.956717 4.300618 0.000000 40 H 4.756834 4.296946 4.956637 2.475681 0.000000 41 H 8.214609 8.815543 10.105702 7.357312 5.450586 42 H 11.085423 12.243171 13.926941 11.594727 9.502081 43 H 9.710059 11.155777 13.133035 11.554272 9.237981 44 H 6.039864 7.108398 9.065482 8.306249 6.108568 45 H 4.819852 5.515805 7.340592 6.676814 4.595827 46 H 5.810001 6.876251 8.451129 6.370420 4.033390 47 H 5.370673 6.960019 8.856068 7.529523 5.142261 48 H 6.700293 8.108388 9.920671 8.083133 5.696393 41 42 43 44 45 41 H 0.000000 42 H 4.289699 0.000000 43 H 4.953158 2.525077 0.000000 44 H 4.456176 5.961465 4.511347 0.000000 45 H 4.563482 7.189335 6.073252 1.774156 0.000000 46 H 3.492041 6.400432 6.061522 4.762779 4.394204 47 H 4.895084 6.879900 5.991114 4.921396 4.816592 48 H 3.551640 5.138454 4.552413 4.418546 4.730602 46 47 48 46 H 0.000000 47 H 1.776246 0.000000 48 H 1.773790 1.772189 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312396 0.0724330 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0358219070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= -0.001291 0.000198 0.000036 Rot= 1.000000 -0.000002 -0.000018 0.000029 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2449 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3138 1526. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951099 A.U. after 7 cycles NFock= 7 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 -0.000022792 -0.000009689 0.000003495 2 9 0.000010683 -0.000003171 -0.000006136 3 9 0.000013309 -0.000003024 -0.000003981 4 8 -0.000001030 -0.000030938 0.000043640 5 7 0.000031773 0.000035444 -0.000011926 6 7 0.000001440 -0.000026638 0.000018771 7 7 0.000007332 0.000023046 -0.000024602 8 7 0.000016265 -0.000014856 -0.000009055 9 7 0.000018326 -0.000011566 0.000020948 10 6 -0.000040017 -0.000012122 0.000006067 11 6 0.000016684 0.000009604 -0.000008769 12 6 -0.000018472 -0.000009198 0.000016824 13 6 0.000010480 0.000018747 -0.000012336 14 6 -0.000062628 -0.000017580 -0.000005604 15 6 0.000024002 0.000003312 -0.000005740 16 6 0.000029893 0.000023058 0.000002317 17 6 -0.000001737 0.000022359 -0.000001617 18 6 -0.000007313 -0.000004901 -0.000014663 19 6 -0.000030705 0.000021013 -0.000036634 20 6 -0.000014101 0.000002165 0.000000993 21 6 -0.000012171 0.000004779 0.000012901 22 6 -0.000004206 -0.000002012 0.000027172 23 6 0.000002433 -0.000003315 0.000004818 24 6 0.000025769 -0.000010063 -0.000010331 25 6 0.000023316 -0.000004762 -0.000007530 26 6 -0.000010828 0.000015825 0.000011961 27 6 -0.000000581 0.000009829 -0.000007785 28 6 0.000006800 -0.000002646 0.000010782 29 6 -0.000023233 0.000004653 0.000009764 30 6 0.000002027 0.000005840 -0.000015987 31 6 0.000002778 -0.000010615 0.000014685 32 1 -0.000005028 -0.000001168 -0.000000448 33 1 -0.000002631 -0.000001080 0.000011615 34 1 0.000018274 0.000010105 -0.000023352 35 1 -0.000002066 -0.000024405 0.000007477 36 1 -0.000000757 0.000001033 -0.000000749 37 1 0.000004151 -0.000008224 0.000001084 38 1 -0.000006517 0.000001757 -0.000003596 39 1 -0.000002191 0.000001379 -0.000004340 40 1 -0.000001455 -0.000000814 0.000003249 41 1 0.000003856 -0.000004829 -0.000004698 42 1 0.000000936 0.000002384 -0.000003748 43 1 0.000003962 0.000000135 -0.000001018 44 1 0.000006981 -0.000008852 0.000007521 45 1 -0.000005635 0.000003906 -0.000010698 46 1 -0.000005172 -0.000005555 -0.000002343 47 1 0.000001439 0.000008151 -0.000000811 48 1 -0.000001643 0.000003495 0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062628 RMS 0.000014656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033773 RMS 0.000008913 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= -2.50D-07 DEPred=-2.35D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.73D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00250 0.00305 0.00334 0.00760 0.00942 Eigenvalues --- 0.01111 0.01161 0.01319 0.01573 0.01647 Eigenvalues --- 0.01786 0.01810 0.01859 0.02019 0.02076 Eigenvalues --- 0.02080 0.02141 0.02148 0.02181 0.02182 Eigenvalues --- 0.02184 0.02187 0.02213 0.02214 0.02219 Eigenvalues --- 0.02236 0.02240 0.02250 0.02263 0.02269 Eigenvalues --- 0.02294 0.02362 0.02480 0.02517 0.02595 Eigenvalues --- 0.02729 0.03236 0.04396 0.04642 0.05087 Eigenvalues --- 0.05455 0.05578 0.05629 0.05629 0.05900 Eigenvalues --- 0.06960 0.07961 0.08229 0.09606 0.12683 Eigenvalues --- 0.15470 0.15921 0.15947 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16014 0.16045 0.16083 0.16936 0.18058 Eigenvalues --- 0.19023 0.19242 0.20724 0.22033 0.22228 Eigenvalues --- 0.22329 0.22976 0.23201 0.23508 0.23600 Eigenvalues --- 0.23954 0.24434 0.24589 0.24816 0.24979 Eigenvalues --- 0.25001 0.25008 0.25143 0.25534 0.25735 Eigenvalues --- 0.27459 0.27844 0.29165 0.30184 0.30395 Eigenvalues --- 0.31146 0.32448 0.33542 0.34444 0.34508 Eigenvalues --- 0.34537 0.34586 0.34699 0.34806 0.35337 Eigenvalues --- 0.35419 0.35444 0.35455 0.35486 0.35497 Eigenvalues --- 0.35653 0.35830 0.35866 0.35947 0.36083 Eigenvalues --- 0.38557 0.39228 0.41062 0.41735 0.42443 Eigenvalues --- 0.43052 0.43347 0.45529 0.46085 0.46734 Eigenvalues --- 0.46831 0.46984 0.47024 0.47291 0.47713 Eigenvalues --- 0.47859 0.48134 0.48559 0.50480 0.52332 Eigenvalues --- 0.53199 0.53914 0.54502 0.56521 0.59412 Eigenvalues --- 0.63450 0.64037 1.26723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.76129347D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68211 -0.47413 0.07142 -0.11755 -0.27683 RFO-DIIS coefs: 0.03934 0.07421 0.00326 0.00477 -0.00661 Iteration 1 RMS(Cart)= 0.00094300 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28208 0.00002 -0.00000 0.00003 0.00003 3.28211 R2 3.23929 -0.00001 0.00001 -0.00003 -0.00003 3.23926 R3 2.55931 -0.00001 0.00004 -0.00004 0.00000 2.55931 R4 2.53260 0.00001 -0.00010 0.00008 -0.00002 2.53258 R5 2.64538 0.00003 -0.00018 0.00018 0.00000 2.64539 R6 1.84265 -0.00003 -0.00009 -0.00002 -0.00010 1.84255 R7 2.54761 -0.00001 -0.00002 -0.00002 -0.00004 2.54757 R8 2.54423 0.00001 0.00008 -0.00001 0.00007 2.54430 R9 2.72553 0.00003 -0.00005 0.00008 0.00004 2.72557 R10 2.49544 -0.00001 0.00000 -0.00002 -0.00001 2.49543 R11 2.56449 0.00002 0.00001 0.00003 0.00004 2.56453 R12 2.49264 -0.00001 -0.00006 0.00001 -0.00005 2.49259 R13 2.46270 0.00001 0.00003 -0.00001 0.00002 2.46272 R14 2.60263 0.00000 0.00003 -0.00003 0.00000 2.60264 R15 2.19575 0.00003 0.00000 0.00002 0.00002 2.19577 R16 2.04384 -0.00000 0.00000 -0.00002 -0.00001 2.04383 R17 2.04333 -0.00001 -0.00001 -0.00002 -0.00002 2.04331 R18 2.93405 0.00001 0.00010 -0.00005 0.00006 2.93411 R19 2.06311 -0.00001 -0.00001 -0.00003 -0.00004 2.06307 R20 2.06302 -0.00001 -0.00001 -0.00001 -0.00003 2.06299 R21 2.95610 0.00003 0.00008 0.00008 0.00017 2.95626 R22 2.87904 0.00000 0.00003 0.00002 0.00005 2.87909 R23 2.89668 -0.00001 -0.00001 -0.00001 -0.00002 2.89665 R24 2.84021 -0.00001 0.00008 -0.00013 -0.00005 2.84016 R25 2.06733 -0.00001 -0.00003 -0.00002 -0.00005 2.06728 R26 2.06411 -0.00000 0.00000 -0.00001 -0.00001 2.06411 R27 2.06577 -0.00001 -0.00003 0.00001 -0.00003 2.06574 R28 2.06505 -0.00000 0.00003 -0.00003 0.00000 2.06505 R29 2.59075 0.00001 -0.00001 0.00004 0.00003 2.59078 R30 2.04175 -0.00000 0.00001 -0.00001 0.00000 2.04175 R31 2.77600 0.00001 0.00000 0.00003 0.00004 2.77604 R32 2.70148 -0.00002 -0.00005 -0.00002 -0.00007 2.70141 R33 2.64882 0.00002 0.00006 0.00000 0.00006 2.64889 R34 2.64755 0.00003 0.00009 -0.00000 0.00008 2.64763 R35 2.61649 0.00000 -0.00007 0.00005 -0.00002 2.61647 R36 2.05094 -0.00001 -0.00000 -0.00002 -0.00002 2.05092 R37 2.64832 0.00002 0.00009 -0.00002 0.00007 2.64839 R38 2.04982 -0.00000 0.00002 -0.00002 0.00000 2.04982 R39 2.64638 0.00001 0.00003 0.00000 0.00003 2.64641 R40 2.61857 -0.00000 -0.00005 0.00004 -0.00002 2.61855 R41 2.04993 -0.00000 0.00003 -0.00002 0.00001 2.04994 R42 2.04894 -0.00000 -0.00000 -0.00001 -0.00001 2.04893 R43 2.63583 0.00001 -0.00000 0.00002 0.00002 2.63585 R44 2.63767 -0.00001 -0.00001 -0.00001 -0.00002 2.63765 R45 2.61976 -0.00000 0.00004 -0.00003 0.00001 2.61977 R46 2.04628 0.00000 0.00001 0.00000 0.00001 2.04629 R47 2.61919 0.00001 0.00004 0.00000 0.00004 2.61923 R48 2.62810 -0.00001 -0.00002 -0.00002 -0.00003 2.62806 R49 2.04870 0.00000 0.00001 0.00000 0.00002 2.04871 R50 2.61681 0.00001 -0.00001 0.00003 0.00001 2.61682 R51 2.04939 -0.00000 0.00000 -0.00001 -0.00001 2.04938 A1 1.56388 -0.00001 0.00010 -0.00012 -0.00002 1.56386 A2 1.86208 0.00002 -0.00025 0.00048 0.00023 1.86231 A3 1.91393 0.00002 -0.00004 0.00010 0.00006 1.91398 A4 2.10556 -0.00003 0.00003 -0.00013 -0.00010 2.10546 A5 2.26290 0.00002 0.00002 0.00003 0.00005 2.26295 A6 1.78590 -0.00002 0.00008 -0.00018 -0.00009 1.78581 A7 1.78407 -0.00002 0.00009 -0.00016 -0.00006 1.78400 A8 1.96127 -0.00002 0.00002 -0.00010 -0.00008 1.96119 A9 2.01231 0.00003 -0.00010 0.00021 0.00010 2.01242 A10 2.12078 -0.00002 0.00003 -0.00010 -0.00007 2.12071 A11 2.15006 -0.00001 0.00007 -0.00010 -0.00003 2.15003 A12 1.92855 0.00000 -0.00004 0.00003 -0.00001 1.92855 A13 2.14587 -0.00001 -0.00004 -0.00000 -0.00005 2.14582 A14 2.20874 0.00000 0.00008 -0.00003 0.00005 2.20879 A15 1.96613 -0.00000 0.00003 -0.00002 0.00001 1.96614 A16 1.90425 0.00000 0.00011 -0.00006 0.00005 1.90430 A17 1.85448 0.00000 0.00008 0.00000 0.00008 1.85456 A18 1.92669 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0.00007 0.00035 0.00042 0.98788 D63 2.36044 0.00000 -0.00157 0.00005 -0.00152 2.35891 D64 -0.80745 0.00000 -0.00136 0.00001 -0.00134 -0.80879 D65 -1.77528 -0.00001 -0.00170 0.00004 -0.00166 -1.77693 D66 1.34002 -0.00001 -0.00148 0.00000 -0.00148 1.33854 D67 0.29970 -0.00000 -0.00164 0.00002 -0.00161 0.29808 D68 -2.86819 -0.00000 -0.00142 -0.00002 -0.00143 -2.86963 D69 -0.01286 0.00001 -0.00010 0.00056 0.00046 -0.01240 D70 -3.13744 0.00000 0.00007 0.00017 0.00024 -3.13720 D71 3.10187 0.00000 -0.00013 0.00026 0.00013 3.10200 D72 -0.02271 -0.00000 0.00003 -0.00012 -0.00009 -0.02280 D73 2.87011 0.00000 0.00078 0.00004 0.00082 2.87092 D74 -0.27421 0.00000 0.00072 0.00014 0.00086 -0.27334 D75 -0.28937 0.00001 0.00061 0.00044 0.00105 -0.28832 D76 2.84950 0.00001 0.00055 0.00055 0.00110 2.85060 D77 3.12716 0.00000 -0.00004 0.00012 0.00007 3.12723 D78 -0.03488 0.00000 0.00001 0.00015 0.00016 -0.03472 D79 -0.01174 0.00000 0.00001 0.00001 0.00003 -0.01171 D80 3.10941 0.00000 0.00007 0.00005 0.00012 3.10953 D81 -3.13026 -0.00000 0.00004 -0.00012 -0.00008 -3.13034 D82 0.00410 -0.00000 -0.00001 -0.00007 -0.00008 0.00402 D83 0.00868 -0.00000 -0.00002 -0.00002 -0.00003 0.00865 D84 -3.14015 -0.00000 -0.00007 0.00003 -0.00003 -3.14018 D85 0.00631 0.00000 -0.00001 0.00001 0.00000 0.00631 D86 3.13809 0.00000 0.00005 -0.00001 0.00003 3.13812 D87 -3.11507 -0.00000 -0.00007 -0.00002 -0.00009 -3.11516 D88 0.01670 -0.00000 -0.00001 -0.00005 -0.00006 0.01665 D89 3.14082 -0.00000 0.00007 -0.00009 -0.00002 3.14081 D90 0.00231 -0.00000 0.00001 -0.00004 -0.00003 0.00229 D91 0.00899 -0.00000 0.00002 -0.00006 -0.00005 0.00894 D92 -3.12952 -0.00000 -0.00004 -0.00001 -0.00006 -3.12958 D93 3.13935 0.00000 -0.00008 0.00009 0.00001 3.13936 D94 0.00056 0.00000 -0.00004 0.00005 0.00002 0.00057 D95 -0.00533 0.00000 -0.00002 0.00004 0.00002 -0.00531 D96 3.13906 0.00000 0.00002 0.00000 0.00003 3.13909 D97 -0.00024 0.00000 0.00002 -0.00001 0.00001 -0.00023 D98 -3.13455 0.00000 0.00007 -0.00006 0.00001 -3.13454 D99 3.13854 -0.00000 -0.00002 0.00002 0.00000 3.13854 D100 0.00423 0.00000 0.00003 -0.00002 0.00000 0.00424 D101 -3.12420 -0.00000 -0.00010 0.00001 -0.00008 -3.12429 D102 0.01259 0.00000 -0.00010 0.00010 -0.00000 0.01259 D103 -0.00071 0.00000 0.00012 -0.00008 0.00005 -0.00067 D104 3.13608 0.00000 0.00011 0.00001 0.00013 3.13621 D105 -0.01488 0.00000 0.00022 -0.00008 0.00014 -0.01474 D106 3.12343 0.00000 0.00002 0.00005 0.00007 3.12351 D107 -3.13791 0.00000 -0.00001 0.00001 0.00000 -3.13790 D108 0.00041 0.00000 -0.00020 0.00014 -0.00006 0.00035 D109 -3.14112 0.00000 -0.00001 0.00002 0.00001 -3.14112 D110 0.00056 -0.00000 0.00004 -0.00007 -0.00003 0.00053 D111 0.00532 -0.00000 -0.00001 -0.00007 -0.00008 0.00524 D112 -3.13618 -0.00000 0.00005 -0.00016 -0.00012 -3.13629 D113 -3.14156 0.00000 -0.00008 0.00006 -0.00001 -3.14158 D114 -0.00096 -0.00000 0.00001 -0.00005 -0.00003 -0.00100 D115 -0.00006 0.00000 -0.00013 0.00016 0.00003 -0.00004 D116 3.14054 0.00000 -0.00004 0.00005 0.00000 3.14054 D117 -0.00025 -0.00000 0.00005 -0.00009 -0.00004 -0.00029 D118 -3.14084 -0.00000 0.00007 -0.00011 -0.00003 -3.14087 D119 -3.14084 -0.00000 -0.00004 0.00002 -0.00001 -3.14085 D120 0.00176 -0.00000 -0.00002 0.00001 -0.00001 0.00175 D121 3.13844 -0.00000 -0.00008 0.00007 -0.00001 3.13844 D122 0.00007 0.00000 0.00011 -0.00006 0.00006 0.00013 D123 -0.00413 0.00000 -0.00010 0.00009 -0.00001 -0.00414 D124 3.14069 0.00000 0.00010 -0.00004 0.00005 3.14074 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007003 0.000006 NO RMS Displacement 0.000943 0.000004 NO Predicted change in Energy=-8.783059D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961357 7.971768 6.683764 2 9 0 -2.022707 10.800266 2.799819 3 9 0 2.363452 9.401567 -0.057846 4 8 0 1.083738 8.433816 4.451556 5 7 0 1.115630 11.188119 5.100894 6 7 0 2.092144 10.915438 5.989422 7 7 0 2.736447 12.567652 4.584992 8 7 0 -0.483728 7.382237 6.488531 9 7 0 3.757419 4.216738 11.984081 10 6 0 3.038096 11.767497 5.638773 11 6 0 1.518409 12.169771 4.272109 12 6 0 -0.113422 10.433353 5.104955 13 6 0 -0.057416 9.194453 4.170742 14 6 0 -1.348380 8.333682 4.370224 15 6 0 -1.349610 7.107110 3.450917 16 6 0 -1.467988 7.888899 5.800858 17 6 0 -2.181411 7.280142 8.044509 18 6 0 -0.860874 7.037246 7.767428 19 6 0 2.977461 4.699464 11.270794 20 6 0 0.126139 6.446889 8.681369 21 6 0 -0.110237 6.378616 10.061337 22 6 0 0.818738 5.805063 10.912862 23 6 0 2.015394 5.291542 10.394771 24 6 0 2.266859 5.363490 9.018991 25 6 0 1.328726 5.936349 8.175282 26 6 0 0.054355 9.652243 2.721900 27 6 0 1.172116 9.309946 1.960983 28 6 0 1.278556 9.746306 0.649436 29 6 0 0.303809 10.525149 0.045806 30 6 0 -0.815897 10.874450 0.793018 31 6 0 -0.919870 10.436922 2.102722 32 1 0 3.979370 11.816776 6.169170 33 1 0 0.898712 12.558212 3.475719 34 1 0 0.937461 8.020075 5.322252 35 1 0 -2.212661 8.960705 4.132306 36 1 0 -2.731391 7.071811 8.950868 37 1 0 -1.021232 6.794344 10.479834 38 1 0 0.630082 5.758811 11.980045 39 1 0 3.194448 4.967814 8.619282 40 1 0 1.518489 5.987179 7.108981 41 1 0 1.954128 8.706457 2.404633 42 1 0 0.423086 10.848127 -0.982203 43 1 0 -1.610865 11.481256 0.373589 44 1 0 -0.936914 11.089823 4.817234 45 1 0 -0.269001 10.108172 6.135409 46 1 0 -0.459268 6.501203 3.633236 47 1 0 -2.235482 6.493003 3.632765 48 1 0 -1.352911 7.413059 2.401847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895559 0.000000 3 F 8.709031 5.418579 0.000000 4 O 4.643171 4.240086 4.786326 0.000000 5 N 5.428832 3.910823 5.600128 2.829990 0.000000 6 N 5.889413 5.207575 6.239781 3.088748 1.348116 7 N 7.615246 5.381454 5.631977 4.453971 2.190049 8 N 2.554273 5.259085 7.418840 2.777055 4.355252 9 N 9.345350 12.692650 13.184598 9.037215 10.146795 10 C 7.175863 5.882765 6.205179 4.042577 2.078670 11 C 6.596030 4.072184 5.208220 3.765435 1.346387 12 C 4.082006 3.015568 5.818420 2.420387 1.442309 13 C 4.030275 2.884516 4.876931 1.399878 2.493175 14 C 2.843439 3.000821 5.875873 2.435537 3.840968 15 C 3.714385 3.810039 5.600249 2.946627 5.045243 16 C 1.736820 4.217820 7.161879 2.937492 4.248515 17 C 1.714144 6.318484 9.529133 4.990138 5.899799 18 C 2.541592 6.339347 8.787560 4.089857 5.314764 19 C 8.186476 11.574925 12.281078 8.002099 9.145312 20 C 3.980995 7.626406 9.492607 4.770346 6.023135 21 C 4.698407 8.714252 10.846901 6.092543 7.017127 22 C 6.071985 9.942200 11.648066 6.980620 7.927447 23 C 6.761896 10.214480 11.237022 6.787023 7.975232 24 C 6.292109 9.307900 9.935008 5.629222 7.113586 25 C 4.977185 7.986576 8.992374 4.490378 6.089200 26 C 5.254986 2.374493 3.622397 2.352850 3.024043 27 C 6.417241 3.623754 2.345922 2.641660 3.659203 28 C 7.585444 4.078396 1.340184 4.026996 4.681971 29 C 7.825826 3.615654 2.348469 4.938886 5.162606 30 C 6.908650 2.342892 3.605775 4.790637 4.731489 31 C 5.588434 1.354331 4.064507 3.680204 3.700891 32 H 7.951263 6.957783 6.871692 4.772766 3.120485 33 H 6.799055 3.475903 4.959431 4.242303 2.136680 34 H 4.129992 4.780662 5.734756 0.975034 3.180762 35 H 2.836984 2.279384 6.220333 3.353473 4.120323 36 H 2.450014 7.227656 10.608587 6.054261 6.823918 37 H 4.422733 8.719690 11.370858 6.592337 7.266666 38 H 6.770983 10.804171 12.695868 8.002475 8.777008 39 H 7.117858 9.752044 9.779636 5.817062 7.442629 40 H 4.918173 7.367141 7.983447 3.638262 5.589677 41 H 6.558409 4.511699 2.591240 2.240939 3.759196 42 H 8.859737 4.504208 2.590751 5.982566 6.131826 43 H 7.345654 2.553419 4.506266 5.759999 5.465082 44 H 4.159877 2.309275 6.124461 3.357251 2.074382 45 H 3.480474 3.831533 6.766500 2.732899 2.038065 46 H 4.210550 4.649825 5.477586 2.604900 5.157664 47 H 3.467309 4.392219 6.574995 3.931208 5.952266 48 H 4.608043 3.475656 4.880124 3.343727 5.256389 6 7 8 9 10 6 N 0.000000 7 N 2.262158 0.000000 8 N 4.400879 6.393865 0.000000 9 N 9.142300 11.203869 7.629467 0.000000 10 C 1.320524 1.357091 5.688219 9.889101 0.000000 11 C 2.202655 1.319023 5.642832 11.302142 2.083038 12 C 2.424708 3.598242 3.370566 10.047491 3.463664 13 C 3.299999 4.399516 2.972880 10.018926 4.284608 14 C 4.596137 5.887142 2.477921 10.049339 5.713272 15 C 5.726521 6.913719 3.170575 10.356200 6.764458 16 C 4.676541 6.406741 1.303215 8.889426 5.947654 17 C 5.975118 8.006956 2.305128 7.757214 7.291582 18 C 5.188641 7.324890 1.377256 6.860325 6.489100 19 C 8.204573 10.327944 6.484377 1.161953 9.037723 20 C 5.574916 7.813947 2.460763 5.391444 6.785702 21 C 6.481800 8.740603 3.729838 4.830054 7.649256 22 C 7.209560 9.457915 4.874280 3.508009 8.263908 23 C 7.144313 9.338910 5.086779 2.591478 8.099595 24 C 6.327159 8.472356 4.247857 3.511206 7.282306 25 C 5.491094 7.671117 2.867178 4.833484 6.584687 26 C 4.052770 4.377710 4.430572 11.359814 4.678158 27 C 4.433100 4.466005 5.191972 11.536336 4.800789 28 C 5.526685 5.057078 6.541368 12.852823 5.663451 29 C 6.219087 5.540195 7.211575 13.937212 6.348310 30 C 5.954914 5.464902 6.689152 13.801458 6.255569 31 C 4.940409 4.906152 5.362522 12.578115 5.471708 32 H 2.099128 2.149021 6.299711 9.571992 1.081547 33 H 3.231360 2.146589 6.146453 12.253351 3.143405 34 H 3.187716 4.945741 1.945976 8.172973 4.307670 35 H 5.079489 6.140738 3.321531 10.945202 6.141496 36 H 6.841792 8.897325 3.348351 7.710803 8.142875 37 H 6.844000 9.066444 4.070016 5.634032 8.040290 38 H 8.038408 10.270536 5.833765 3.486866 9.061709 39 H 6.595867 8.616426 4.888611 3.493269 7.425871 40 H 5.086279 7.152383 2.517939 5.649236 6.154900 41 H 4.212999 4.502756 4.937097 10.731974 4.583079 42 H 7.168950 6.269136 8.285323 14.940469 7.177803 43 H 6.750556 6.149414 7.447476 14.710377 7.029718 44 H 3.252634 3.966295 4.092042 10.983613 4.115200 45 H 2.499600 4.181573 2.757086 9.226484 3.733216 46 H 5.616652 6.922444 2.988232 9.629945 6.632313 47 H 6.621187 7.907476 3.466234 10.528091 7.723664 48 H 6.083236 6.932446 4.178207 11.320386 6.979954 11 12 13 14 15 11 C 0.000000 12 C 2.524213 0.000000 13 C 3.368384 1.552664 0.000000 14 C 4.789956 2.544322 1.564388 0.000000 15 C 5.876260 3.915087 2.558304 1.532843 0.000000 16 C 5.438888 2.965363 2.520211 1.502947 2.479401 17 C 7.199176 4.781244 4.814770 3.912065 4.671500 18 C 6.649891 4.379611 4.270274 3.668705 4.344653 19 C 10.340016 8.969315 8.934549 8.918425 9.255851 20 C 7.357403 5.360973 5.284748 4.931548 5.474610 21 C 8.348960 6.403642 6.529230 6.143619 6.764939 22 C 9.224893 7.484770 7.596828 7.341418 7.878939 23 C 9.221932 7.678036 7.633335 7.540872 7.926957 24 C 8.331778 6.832929 6.601822 6.595682 6.864583 25 C 7.357057 5.632916 5.345369 5.233790 5.555518 26 C 3.299174 2.513411 1.523550 2.534411 2.996712 27 C 3.693212 3.577599 2.531427 3.620833 3.664901 28 C 4.365142 4.718187 3.806436 4.768707 4.660570 29 C 4.694856 5.077155 4.349291 5.121801 5.100154 30 C 4.385307 4.390995 3.847947 4.419892 4.641350 31 C 3.695160 3.108661 2.562081 3.122308 3.618005 32 H 3.127263 4.449421 5.212094 6.614610 7.613664 33 H 1.081271 2.862490 3.565404 4.867876 5.896616 34 H 4.319754 2.641114 1.922218 2.495952 3.092911 35 H 4.923264 2.742544 2.168224 1.093958 2.155217 36 H 8.120393 5.739754 5.874126 4.948468 5.670981 37 H 8.595397 6.554070 6.818659 6.309035 7.043531 38 H 10.064880 8.346916 8.559294 8.273672 8.859070 39 H 8.577599 7.291407 6.944682 7.072541 7.206736 40 H 6.802374 5.142735 4.626374 4.607147 4.781388 41 H 3.958770 3.814273 2.720954 3.861227 3.816715 42 H 5.527592 6.124817 5.433080 6.173249 6.065494 43 H 5.046272 5.072106 4.696918 5.094037 5.354564 44 H 2.737162 1.091731 2.187212 2.822311 4.230739 45 H 3.304075 1.091688 2.177055 2.725757 4.169004 46 H 6.037551 4.212763 2.775607 2.166021 1.092278 47 H 6.835653 4.711353 3.511584 2.172302 1.093144 48 H 5.862479 4.238550 2.825006 2.173034 1.092778 16 17 18 19 20 16 C 0.000000 17 C 2.431775 0.000000 18 C 2.227397 1.370981 0.000000 19 C 7.736583 6.609295 5.698388 0.000000 20 C 3.594159 2.534697 1.469016 4.229498 0.000000 21 C 4.719759 3.028218 2.501854 3.717017 1.401730 22 C 5.975289 4.405020 3.772682 2.451642 2.423055 23 C 6.323310 5.204943 4.268880 1.429527 2.799974 24 C 5.539237 4.940675 3.761726 2.452857 2.422895 25 C 4.155953 3.760843 2.484485 3.718926 1.401067 26 C 3.860944 6.241448 5.756144 10.303308 6.767179 27 C 4.871772 7.237094 6.558431 10.544591 7.379347 28 C 6.126223 8.528800 7.910877 11.881504 8.759348 29 C 6.573409 8.982518 8.552508 12.926229 9.551792 30 C 5.866617 8.207789 7.960436 12.739851 9.094879 31 C 4.524275 6.845552 6.606827 11.496137 7.764863 32 H 6.725888 7.877383 6.987582 8.813996 7.070659 33 H 5.728003 7.630139 7.210823 11.262518 8.064982 34 H 2.456106 4.205419 3.190431 7.111485 3.796950 35 H 2.118342 4.258005 4.329103 9.800692 5.699407 36 H 3.490900 1.080447 2.213720 6.603112 2.937454 37 H 4.826019 2.740953 2.727978 4.582978 2.161403 38 H 6.864512 5.070245 4.647956 2.671224 3.407150 39 H 6.181793 5.880228 4.631829 2.673876 3.406763 40 H 3.774490 4.029420 2.682828 4.594290 2.149972 41 H 4.890156 7.137595 6.282522 9.783253 6.916981 42 H 7.638266 10.049649 9.629507 13.945137 10.622792 43 H 6.510045 8.764581 8.659131 13.630646 9.868194 44 H 3.390497 5.145654 5.013264 9.889766 6.133390 45 H 2.544537 3.911487 3.527660 8.134238 4.476946 46 H 2.764380 4.799150 4.188098 8.566777 5.082253 47 H 2.690390 4.481740 4.391034 9.419716 5.573848 48 H 3.434085 5.704709 5.401184 10.235914 6.523302 21 22 23 24 25 21 C 0.000000 22 C 1.384577 0.000000 23 C 2.410646 1.401466 0.000000 24 C 2.787033 2.424621 1.400422 0.000000 25 C 2.413176 2.787772 2.411104 1.385679 0.000000 26 C 8.038100 9.081681 9.040704 7.933594 6.720956 27 C 8.709355 9.620043 9.380164 8.160175 7.072707 28 C 10.092273 11.003761 10.740550 9.499224 8.435440 29 C 10.847859 11.859059 11.722681 10.536334 9.391268 30 C 10.325319 11.435994 11.462056 10.370183 9.136852 31 C 8.970224 10.104229 10.190623 9.150395 7.885894 32 H 7.838841 8.284498 8.018204 7.259413 6.754984 33 H 9.087120 10.046019 10.095779 9.184972 8.131412 34 H 5.123572 6.014590 5.859802 4.742428 3.554543 35 H 6.800058 8.069907 8.399862 7.542264 6.167155 36 H 2.929865 4.249411 5.271260 5.282566 4.286649 37 H 1.085302 2.133467 3.389210 3.872073 3.401385 38 H 2.147946 1.084716 2.156507 3.406341 3.872447 39 H 3.871799 3.406684 2.155767 1.084781 2.148515 40 H 3.394464 3.871993 3.395179 2.144104 1.084247 41 H 8.264719 9.060749 8.689517 7.417747 6.431564 42 H 11.925634 12.926006 12.761137 11.554420 10.430977 43 H 11.051755 12.214680 12.324220 11.278598 10.012671 44 H 7.097851 8.256373 8.570012 7.791650 6.554991 45 H 5.417353 6.521042 6.823529 6.103904 4.911000 46 H 6.438737 7.423669 7.301067 6.142679 4.913874 47 H 6.771727 7.924729 8.077015 7.110436 5.800681 48 H 7.828288 8.929675 8.929342 7.816013 6.534860 26 27 28 29 30 26 C 0.000000 27 C 1.394831 0.000000 28 C 2.408864 1.386324 0.000000 29 C 2.825894 2.428699 1.386037 0.000000 30 C 2.443709 2.786398 2.383287 1.390712 0.000000 31 C 1.395786 2.380456 2.724347 2.395011 1.384762 32 H 5.654610 5.645680 6.484497 7.257660 7.265368 33 H 3.118628 3.594496 4.004869 4.031322 3.601642 34 H 3.194633 3.607902 4.993138 5.875185 5.633443 35 H 2.758047 4.036499 4.993610 5.047731 4.094412 36 H 7.295138 8.312948 9.599290 10.021881 9.202156 37 H 8.337266 9.149309 10.518547 11.159910 10.513031 38 H 10.059996 10.643588 12.029270 12.854980 12.385887 39 H 8.159851 8.202248 9.488049 10.618110 10.593470 40 H 5.901090 6.136989 7.477588 8.482751 8.320226 41 H 2.145765 1.082851 2.149046 3.405181 3.869178 42 H 3.909794 3.404320 2.146645 1.084133 2.164990 43 H 3.410691 3.870322 3.381552 2.165077 1.084485 44 H 2.727576 3.971667 4.907533 4.962335 4.031791 45 H 3.458970 4.487741 5.711548 6.130681 5.424705 46 H 3.320149 3.653338 4.738543 5.444638 5.226787 47 H 4.006722 4.726706 5.642047 5.964267 5.410773 48 H 2.663977 3.188778 3.929326 4.240372 3.854600 31 32 33 34 35 31 C 0.000000 32 H 6.514794 0.000000 33 H 3.113235 4.158708 0.000000 34 H 4.433532 4.938158 4.899578 0.000000 35 H 2.823072 7.116685 4.801438 3.496287 0.000000 36 H 7.842364 8.676799 8.558942 5.246573 5.201494 37 H 9.135352 8.295340 9.271784 5.651509 6.812029 38 H 11.038505 9.037861 10.891629 7.038040 8.939817 39 H 9.450096 7.316244 9.452025 5.027991 8.081643 40 H 7.128004 6.397138 7.534135 2.768151 5.623516 41 H 3.368312 5.286532 4.134869 3.165002 4.517923 42 H 3.389600 8.045345 4.798300 6.928825 6.055388 43 H 2.134949 8.059284 4.132919 6.554617 4.565444 44 H 2.791978 5.150343 2.706538 3.632035 2.574841 45 H 4.098082 4.579205 3.800026 2.544981 3.017767 46 H 4.247883 7.374806 6.209370 2.666571 3.061471 47 H 4.430166 8.567397 6.828953 3.905622 2.517859 48 H 3.069324 7.875193 5.718007 3.760723 2.475654 36 37 38 39 40 36 H 0.000000 37 H 2.310708 0.000000 38 H 4.711623 2.459634 0.000000 39 H 6.297009 4.956796 4.300741 0.000000 40 H 4.757148 4.297017 4.956681 2.475672 0.000000 41 H 8.214582 8.815772 10.105951 7.357833 5.451160 42 H 11.084998 12.243264 13.927091 11.595130 9.502420 43 H 9.709196 11.155761 13.133089 11.554540 9.238141 44 H 6.037508 7.107974 9.065376 8.306787 6.108854 45 H 4.817640 5.515554 7.340645 6.677454 4.596254 46 H 5.810795 6.875874 8.450269 6.368797 4.031940 47 H 5.372444 6.960428 8.855934 7.528326 5.141229 48 H 6.701218 8.108433 9.920215 8.081719 5.695189 41 42 43 44 45 41 H 0.000000 42 H 4.289697 0.000000 43 H 4.953163 2.525071 0.000000 44 H 4.456367 5.961668 4.511475 0.000000 45 H 4.563530 7.189362 6.073263 1.774072 0.000000 46 H 3.492434 6.401295 6.062375 4.762922 4.394007 47 H 4.894949 6.879900 5.991247 4.921382 4.816609 48 H 3.550971 5.138643 4.553086 4.418794 4.730537 46 47 48 46 H 0.000000 47 H 1.776233 0.000000 48 H 1.773809 1.772172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312602 0.0724241 0.0655489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0297003195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.001240 0.000381 -0.000263 Rot= 1.000000 -0.000008 -0.000011 0.000030 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1335. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1335. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2743 2594. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951105 A.U. after 7 cycles NFock= 7 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 0.000003472 0.000023221 0.000008727 2 9 0.000008895 -0.000005121 -0.000004770 3 9 0.000017512 -0.000003310 -0.000008681 4 8 0.000011798 -0.000006971 -0.000018142 5 7 -0.000021325 0.000025440 -0.000026962 6 7 0.000008006 0.000020156 0.000002732 7 7 0.000011119 0.000008410 0.000011380 8 7 -0.000011619 0.000006436 0.000006497 9 7 0.000006640 -0.000001785 -0.000001316 10 6 0.000020004 -0.000015941 0.000009512 11 6 -0.000019348 -0.000028603 0.000006901 12 6 -0.000010661 -0.000030041 -0.000004634 13 6 -0.000007773 0.000035496 -0.000009508 14 6 -0.000015964 -0.000017674 -0.000006831 15 6 0.000016718 0.000005872 0.000000257 16 6 0.000019334 -0.000016832 -0.000012014 17 6 -0.000003705 -0.000018841 -0.000015045 18 6 0.000005679 0.000007578 0.000014657 19 6 -0.000007324 0.000000631 0.000010144 20 6 0.000003601 0.000000443 0.000003405 21 6 -0.000002531 0.000000381 -0.000017890 22 6 0.000017767 -0.000009427 0.000004697 23 6 -0.000008380 0.000005264 -0.000007919 24 6 0.000006487 -0.000004956 0.000008986 25 6 -0.000013491 0.000008262 0.000003581 26 6 -0.000001875 -0.000008126 0.000013071 27 6 0.000003925 0.000003160 -0.000004174 28 6 -0.000020038 0.000004917 0.000024016 29 6 0.000003046 -0.000001112 -0.000004918 30 6 0.000002548 -0.000000142 -0.000005492 31 6 -0.000007391 0.000003512 0.000020616 32 1 0.000002313 0.000003630 0.000001405 33 1 -0.000006235 0.000001441 0.000002417 34 1 -0.000006831 0.000000834 0.000007564 35 1 -0.000000487 -0.000001266 -0.000001048 36 1 0.000000334 -0.000003683 -0.000003183 37 1 -0.000000513 -0.000003529 -0.000000640 38 1 0.000000635 -0.000000874 -0.000003696 39 1 -0.000003759 0.000001901 0.000002485 40 1 -0.000001948 0.000000754 -0.000000711 41 1 0.000003319 -0.000000464 -0.000003285 42 1 -0.000000757 0.000001530 0.000000975 43 1 0.000001900 0.000000001 -0.000000795 44 1 0.000002504 0.000004119 -0.000003283 45 1 0.000003403 0.000005280 0.000002482 46 1 -0.000004375 -0.000000800 -0.000002498 47 1 -0.000004940 -0.000001976 -0.000001024 48 1 0.000000310 0.000002802 0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035496 RMS 0.000010346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027551 RMS 0.000005785 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= -6.39D-08 DEPred=-8.78D-08 R= 7.27D-01 Trust test= 7.27D-01 RLast= 5.08D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00197 0.00293 0.00338 0.00758 0.00947 Eigenvalues --- 0.01100 0.01155 0.01306 0.01582 0.01647 Eigenvalues --- 0.01791 0.01812 0.01862 0.01999 0.02073 Eigenvalues --- 0.02079 0.02141 0.02148 0.02182 0.02183 Eigenvalues --- 0.02187 0.02192 0.02213 0.02215 0.02219 Eigenvalues --- 0.02236 0.02243 0.02258 0.02268 0.02269 Eigenvalues --- 0.02307 0.02370 0.02483 0.02517 0.02641 Eigenvalues --- 0.03051 0.03685 0.04415 0.04659 0.05142 Eigenvalues --- 0.05479 0.05566 0.05630 0.05645 0.05913 Eigenvalues --- 0.06938 0.08053 0.08221 0.09656 0.12677 Eigenvalues --- 0.15341 0.15848 0.15923 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16022 0.16180 0.16566 0.18110 Eigenvalues --- 0.19023 0.19354 0.20600 0.22024 0.22249 Eigenvalues --- 0.22350 0.22884 0.23085 0.23522 0.23597 Eigenvalues --- 0.23917 0.24569 0.24741 0.24842 0.24970 Eigenvalues --- 0.24995 0.25015 0.25151 0.25621 0.25803 Eigenvalues --- 0.27480 0.27996 0.29150 0.30299 0.30926 Eigenvalues --- 0.31861 0.32631 0.33575 0.34438 0.34524 Eigenvalues --- 0.34533 0.34605 0.34773 0.34870 0.35330 Eigenvalues --- 0.35419 0.35452 0.35479 0.35486 0.35516 Eigenvalues --- 0.35656 0.35832 0.35877 0.35979 0.36112 Eigenvalues --- 0.39028 0.39104 0.41108 0.41723 0.42445 Eigenvalues --- 0.43138 0.43355 0.45532 0.46158 0.46731 Eigenvalues --- 0.46885 0.46943 0.46983 0.47588 0.47655 Eigenvalues --- 0.47816 0.48124 0.49860 0.50748 0.52560 Eigenvalues --- 0.53583 0.54021 0.54462 0.56808 0.60006 Eigenvalues --- 0.63686 0.64913 1.26575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.97883974D-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: 0.87494 0.34986 -0.10737 -0.04667 -0.07229 RFO-DIIS coefs: -0.03043 0.00702 0.02493 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028747 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28211 0.00000 0.00001 -0.00000 0.00001 3.28213 R2 3.23926 -0.00000 -0.00000 -0.00000 -0.00001 3.23926 R3 2.55931 -0.00001 0.00001 -0.00002 -0.00001 2.55930 R4 2.53258 0.00002 -0.00002 0.00004 0.00002 2.53260 R5 2.64539 0.00001 -0.00003 0.00004 0.00001 2.64539 R6 1.84255 0.00001 -0.00003 0.00002 -0.00001 1.84254 R7 2.54757 0.00002 0.00000 0.00001 0.00002 2.54759 R8 2.54430 -0.00003 0.00002 -0.00004 -0.00002 2.54428 R9 2.72557 0.00001 -0.00000 0.00002 0.00001 2.72558 R10 2.49543 -0.00000 0.00000 -0.00001 -0.00001 2.49542 R11 2.56453 0.00000 -0.00000 0.00001 0.00001 2.56454 R12 2.49259 0.00003 -0.00001 0.00003 0.00002 2.49261 R13 2.46272 -0.00000 -0.00000 0.00000 0.00000 2.46272 R14 2.60264 0.00001 0.00001 0.00000 0.00001 2.60265 R15 2.19577 0.00000 -0.00000 0.00001 0.00001 2.19578 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93411 -0.00001 0.00003 -0.00005 -0.00002 2.93409 R19 2.06307 0.00000 -0.00000 -0.00000 -0.00000 2.06307 R20 2.06299 0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95626 0.00000 0.00005 -0.00002 0.00003 2.95629 R22 2.87909 -0.00003 0.00003 -0.00009 -0.00006 2.87904 R23 2.89665 -0.00001 0.00000 -0.00002 -0.00002 2.89664 R24 2.84016 0.00000 0.00002 -0.00002 0.00000 2.84016 R25 2.06728 0.00000 -0.00001 0.00000 -0.00000 2.06728 R26 2.06411 -0.00000 0.00000 -0.00001 -0.00001 2.06410 R27 2.06574 0.00001 -0.00001 0.00001 0.00001 2.06575 R28 2.06505 -0.00000 0.00001 -0.00001 -0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 -0.00000 -0.00000 2.59078 R30 2.04175 -0.00000 0.00000 -0.00001 -0.00000 2.04175 R31 2.77604 0.00000 -0.00000 0.00001 0.00001 2.77605 R32 2.70141 0.00001 -0.00001 0.00001 -0.00000 2.70141 R33 2.64889 -0.00001 0.00001 -0.00002 -0.00001 2.64888 R34 2.64763 -0.00001 0.00002 -0.00002 -0.00001 2.64763 R35 2.61647 0.00001 -0.00001 0.00003 0.00001 2.61648 R36 2.05092 -0.00000 0.00000 -0.00001 -0.00000 2.05092 R37 2.64839 -0.00002 0.00002 -0.00003 -0.00001 2.64837 R38 2.04982 -0.00000 0.00000 -0.00001 -0.00001 2.04981 R39 2.64641 -0.00001 0.00001 -0.00001 -0.00001 2.64641 R40 2.61855 0.00001 -0.00001 0.00002 0.00001 2.61856 R41 2.04994 -0.00000 0.00001 -0.00002 -0.00001 2.04993 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R44 2.63765 -0.00001 0.00001 -0.00002 -0.00002 2.63764 R45 2.61977 -0.00001 0.00001 -0.00003 -0.00001 2.61976 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04630 R47 2.61923 -0.00000 0.00001 -0.00000 0.00000 2.61923 R48 2.62806 -0.00000 -0.00000 0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04872 R50 2.61682 0.00001 -0.00000 0.00002 0.00001 2.61683 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56386 0.00000 0.00002 -0.00002 -0.00000 1.56386 A2 1.86231 -0.00001 0.00000 -0.00004 -0.00004 1.86227 A3 1.91398 -0.00001 -0.00003 0.00001 -0.00001 1.91397 A4 2.10546 0.00000 0.00000 -0.00002 -0.00001 2.10544 A5 2.26295 0.00001 0.00002 0.00000 0.00002 2.26298 A6 1.78581 0.00002 0.00004 -0.00001 0.00002 1.78584 A7 1.78400 0.00001 0.00003 -0.00002 0.00001 1.78401 A8 1.96119 0.00001 0.00000 0.00001 0.00001 1.96121 A9 2.01242 -0.00002 -0.00004 0.00002 -0.00002 2.01239 A10 2.12071 0.00001 0.00002 0.00000 0.00002 2.12073 A11 2.15003 0.00001 0.00002 -0.00002 0.00000 2.15003 A12 1.92855 0.00000 -0.00001 0.00001 0.00000 1.92855 A13 2.14582 -0.00000 -0.00000 -0.00002 -0.00002 2.14580 A14 2.20879 0.00000 0.00001 0.00001 0.00002 2.20881 A15 1.96614 -0.00000 0.00001 -0.00003 -0.00002 1.96612 A16 1.90430 -0.00000 0.00004 -0.00008 -0.00004 1.90426 A17 1.85456 -0.00000 -0.00000 0.00000 -0.00000 1.85456 A18 1.92670 0.00000 -0.00001 0.00001 -0.00000 1.92669 A19 1.91283 0.00001 -0.00002 0.00007 0.00005 1.91287 A20 1.89693 0.00000 -0.00002 0.00004 0.00001 1.89694 A21 1.92012 0.00001 0.00001 0.00003 0.00004 1.92016 A22 1.92640 -0.00000 0.00003 -0.00005 -0.00003 1.92637 A23 1.86944 -0.00000 -0.00004 0.00000 -0.00003 1.86941 A24 1.90980 0.00000 0.00003 -0.00000 0.00003 1.90983 A25 1.91248 -0.00000 -0.00001 -0.00001 -0.00001 1.91246 A26 1.92531 0.00000 -0.00002 0.00003 0.00001 1.92531 A27 1.94387 -0.00000 -0.00002 -0.00000 -0.00002 1.94385 A28 1.92825 -0.00000 0.00009 -0.00011 -0.00002 1.92822 A29 1.88479 0.00000 -0.00003 0.00004 0.00001 1.88480 A30 1.91135 0.00001 0.00002 0.00005 0.00006 1.91141 A31 1.90454 -0.00000 -0.00002 0.00000 -0.00002 1.90451 A32 1.88996 -0.00000 -0.00003 0.00002 -0.00001 1.88995 A33 1.92103 0.00001 -0.00002 0.00007 0.00005 1.92108 A34 1.92881 -0.00000 0.00000 -0.00002 -0.00002 1.92879 A35 1.93021 -0.00001 0.00002 -0.00005 -0.00003 1.93017 A36 1.89776 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89442 0.00000 -0.00000 0.00002 0.00001 1.89444 A38 1.89076 0.00000 0.00000 -0.00001 -0.00001 1.89075 A39 1.98199 -0.00001 -0.00002 0.00001 -0.00001 1.98198 A40 2.13909 -0.00001 0.00000 -0.00005 -0.00004 2.13905 A41 2.16185 0.00002 0.00002 0.00004 0.00006 2.16191 A42 1.92763 0.00000 -0.00003 0.00004 0.00001 1.92764 A43 2.10844 -0.00000 0.00002 -0.00002 -0.00000 2.10844 A44 2.24680 -0.00000 0.00001 -0.00001 -0.00000 2.24679 A45 1.99002 -0.00001 0.00002 -0.00003 -0.00001 1.99001 A46 2.08793 0.00000 -0.00001 0.00002 0.00000 2.08793 A47 2.20511 0.00000 -0.00001 0.00002 0.00001 2.20512 A48 2.11620 0.00001 0.00000 0.00002 0.00002 2.11621 A49 2.09257 -0.00000 -0.00001 0.00000 -0.00001 2.09256 A50 2.07442 -0.00000 0.00001 -0.00002 -0.00001 2.07441 A51 2.10888 0.00000 -0.00001 0.00001 0.00001 2.10889 A52 2.09729 -0.00000 0.00001 -0.00000 0.00000 2.09730 A53 2.07683 -0.00000 -0.00000 -0.00001 -0.00001 2.07682 A54 2.09131 0.00000 -0.00000 -0.00000 -0.00000 2.09131 A55 2.10138 0.00000 -0.00000 0.00000 -0.00000 2.10138 A56 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 -0.00000 -0.00000 -0.00000 2.09424 A58 2.09723 0.00000 -0.00000 0.00000 0.00000 2.09724 A59 2.09171 -0.00000 0.00000 -0.00000 0.00000 2.09171 A60 2.09190 0.00000 -0.00000 -0.00000 -0.00001 2.09189 A61 2.09069 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 -0.00000 0.00000 0.00000 2.10059 A63 2.10810 0.00000 -0.00000 0.00002 0.00001 2.10811 A64 2.08103 -0.00000 0.00000 -0.00002 -0.00002 2.08101 A65 2.09404 0.00000 0.00000 0.00000 0.00001 2.09404 A66 2.09882 0.00000 -0.00001 0.00002 0.00001 2.09883 A67 2.14072 -0.00000 0.00002 -0.00004 -0.00002 2.14070 A68 2.04350 0.00000 -0.00001 0.00002 0.00001 2.04351 A69 2.09484 -0.00000 0.00001 -0.00001 -0.00000 2.09484 A70 2.08517 0.00001 -0.00002 0.00004 0.00002 2.08519 A71 2.10317 -0.00000 0.00001 -0.00003 -0.00002 2.10315 A72 2.07199 -0.00000 0.00001 -0.00002 -0.00001 2.07198 A73 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A74 2.13518 0.00000 -0.00001 0.00002 0.00000 2.13518 A75 2.06390 -0.00000 0.00001 -0.00001 -0.00000 2.06390 A76 2.09785 0.00000 -0.00001 0.00002 0.00001 2.09786 A77 2.12143 -0.00000 0.00001 -0.00001 -0.00000 2.12143 A78 2.08204 0.00000 -0.00000 0.00000 0.00000 2.08204 A79 2.12108 -0.00000 0.00001 -0.00001 -0.00001 2.12107 A80 2.08007 0.00000 -0.00001 0.00001 0.00001 2.08007 A81 2.08387 -0.00000 0.00001 -0.00001 -0.00001 2.08386 A82 2.05239 0.00000 -0.00001 0.00003 0.00001 2.05240 A83 2.14692 -0.00000 0.00001 -0.00001 -0.00001 2.14692 A84 3.13996 0.00001 -0.00001 0.00016 0.00015 3.14011 A85 3.14378 -0.00000 -0.00003 -0.00003 -0.00007 3.14372 D1 0.00018 -0.00001 -0.00013 -0.00020 -0.00033 -0.00015 D2 3.11812 -0.00001 -0.00009 -0.00008 -0.00017 3.11795 D3 0.00684 0.00001 0.00015 0.00020 0.00034 0.00718 D4 -3.11006 0.00000 0.00007 0.00005 0.00012 -3.10994 D5 1.22800 0.00000 -0.00012 0.00009 -0.00003 1.22797 D6 -0.88127 -0.00000 -0.00018 0.00011 -0.00008 -0.88134 D7 -2.97772 -0.00000 -0.00015 0.00010 -0.00005 -2.97777 D8 0.00389 -0.00000 -0.00002 -0.00008 -0.00010 0.00379 D9 3.10664 -0.00001 0.00002 -0.00016 -0.00013 3.10651 D10 -0.00548 0.00000 0.00001 0.00001 0.00002 -0.00546 D11 -3.13968 0.00000 -0.00002 0.00010 0.00008 -3.13959 D12 -3.10365 0.00000 -0.00004 0.00010 0.00006 -3.10359 D13 0.04533 0.00000 -0.00007 0.00019 0.00012 0.04545 D14 -1.58692 -0.00000 0.00003 0.00000 0.00003 -1.58689 D15 2.55009 0.00000 0.00001 0.00007 0.00008 2.55017 D16 0.50780 0.00000 0.00001 0.00007 0.00008 0.50788 D17 1.50716 -0.00000 0.00008 -0.00009 -0.00001 1.50715 D18 -0.63902 -0.00000 0.00006 -0.00003 0.00003 -0.63898 D19 -2.68131 0.00000 0.00007 -0.00003 0.00004 -2.68127 D20 -0.00120 0.00001 0.00002 0.00013 0.00015 -0.00105 D21 3.13299 -0.00000 -0.00000 0.00001 0.00000 3.13299 D22 -0.00193 -0.00001 -0.00002 -0.00012 -0.00014 -0.00207 D23 -3.13598 0.00000 0.00001 0.00000 0.00001 -3.13597 D24 0.00435 0.00000 0.00001 0.00006 0.00006 0.00441 D25 3.13822 0.00000 0.00003 -0.00003 0.00000 3.13822 D26 -0.00721 0.00001 0.00007 0.00015 0.00022 -0.00699 D27 -3.12479 0.00000 0.00003 0.00002 0.00005 -3.12474 D28 0.01280 0.00000 0.00005 0.00001 0.00006 0.01286 D29 3.13883 -0.00000 -0.00003 -0.00002 -0.00005 3.13878 D30 0.89625 0.00000 -0.00004 0.00022 0.00018 0.89644 D31 3.01547 0.00000 0.00002 0.00017 0.00019 3.01566 D32 -1.15467 0.00000 0.00001 0.00020 0.00021 -1.15446 D33 3.02986 -0.00000 0.00002 0.00010 0.00012 3.02998 D34 -1.13411 -0.00000 0.00008 0.00005 0.00013 -1.13398 D35 0.97893 -0.00000 0.00007 0.00008 0.00015 0.97908 D36 -1.16452 0.00000 -0.00003 0.00019 0.00016 -1.16435 D37 0.95470 0.00000 0.00003 0.00014 0.00017 0.95487 D38 3.06775 0.00000 0.00002 0.00017 0.00019 3.06794 D39 -1.04157 0.00000 -0.00000 0.00004 0.00004 -1.04153 D40 1.08673 0.00001 0.00006 0.00002 0.00008 1.08682 D41 -3.13246 0.00000 0.00006 0.00001 0.00007 -3.13239 D42 3.12620 -0.00000 -0.00005 0.00003 -0.00001 3.12618 D43 -1.02869 0.00000 0.00002 0.00002 0.00003 -1.02865 D44 1.03531 -0.00000 0.00001 0.00000 0.00002 1.03532 D45 1.02094 -0.00000 -0.00004 0.00002 -0.00002 1.02093 D46 -3.13394 0.00000 0.00002 0.00001 0.00003 -3.13391 D47 -1.06994 -0.00000 0.00002 -0.00001 0.00001 -1.06993 D48 -0.02005 -0.00000 0.00001 -0.00009 -0.00008 -0.02013 D49 3.14054 -0.00000 -0.00005 -0.00000 -0.00005 3.14049 D50 2.06234 -0.00000 -0.00001 -0.00006 -0.00006 2.06227 D51 -1.06025 0.00000 -0.00007 0.00003 -0.00003 -1.06029 D52 -2.11720 0.00000 0.00002 -0.00005 -0.00003 -2.11723 D53 1.04339 0.00000 -0.00004 0.00004 -0.00000 1.04339 D54 1.00188 0.00000 0.00005 0.00015 0.00021 1.00208 D55 3.09829 0.00000 0.00005 0.00018 0.00023 3.09852 D56 -1.09128 -0.00000 0.00006 0.00012 0.00018 -1.09110 D57 -1.13618 0.00000 -0.00005 0.00026 0.00021 -1.13598 D58 0.96023 0.00000 -0.00006 0.00029 0.00023 0.96046 D59 3.05385 0.00000 -0.00004 0.00022 0.00018 3.05403 D60 3.08103 -0.00000 -0.00001 0.00020 0.00019 3.08122 D61 -1.10574 0.00000 -0.00002 0.00023 0.00021 -1.10553 D62 0.98788 -0.00000 0.00000 0.00017 0.00017 0.98804 D63 2.35891 -0.00000 -0.00036 0.00008 -0.00028 2.35863 D64 -0.80879 0.00000 -0.00032 0.00022 -0.00010 -0.80890 D65 -1.77693 -0.00000 -0.00032 0.00004 -0.00028 -1.77721 D66 1.33854 0.00000 -0.00028 0.00018 -0.00010 1.33844 D67 0.29808 -0.00000 -0.00036 0.00009 -0.00027 0.29781 D68 -2.86963 0.00000 -0.00032 0.00022 -0.00010 -2.86972 D69 -0.01240 -0.00001 -0.00014 -0.00016 -0.00030 -0.01270 D70 -3.13720 -0.00001 -0.00006 -0.00013 -0.00019 -3.13739 D71 3.10200 -0.00000 -0.00005 -0.00000 -0.00006 3.10194 D72 -0.02280 0.00000 0.00003 0.00003 0.00005 -0.02274 D73 2.87092 0.00000 0.00011 0.00020 0.00031 2.87123 D74 -0.27334 0.00000 0.00010 0.00021 0.00031 -0.27304 D75 -0.28832 0.00000 0.00003 0.00016 0.00019 -0.28813 D76 2.85060 0.00000 0.00001 0.00017 0.00019 2.85079 D77 3.12723 0.00000 -0.00002 0.00005 0.00003 3.12726 D78 -0.03472 0.00000 -0.00001 0.00006 0.00005 -0.03467 D79 -0.01171 0.00000 -0.00000 0.00004 0.00003 -0.01168 D80 3.10953 0.00000 0.00000 0.00005 0.00005 3.10958 D81 -3.13034 -0.00000 0.00001 -0.00004 -0.00002 -3.13036 D82 0.00402 -0.00000 0.00001 -0.00003 -0.00002 0.00400 D83 0.00865 -0.00000 0.00000 -0.00002 -0.00002 0.00862 D84 -3.14018 -0.00000 -0.00000 -0.00002 -0.00002 -3.14021 D85 0.00631 -0.00000 -0.00000 -0.00001 -0.00002 0.00630 D86 3.13812 -0.00000 0.00001 -0.00002 -0.00001 3.13811 D87 -3.11516 -0.00000 -0.00001 -0.00003 -0.00003 -3.11519 D88 0.01665 -0.00000 0.00000 -0.00003 -0.00003 0.01662 D89 3.14081 -0.00000 0.00002 -0.00003 -0.00001 3.14079 D90 0.00229 -0.00000 0.00001 -0.00002 -0.00001 0.00228 D91 0.00894 -0.00000 0.00001 -0.00003 -0.00002 0.00892 D92 -3.12958 -0.00000 -0.00001 -0.00001 -0.00002 -3.12960 D93 3.13936 0.00000 -0.00002 0.00004 0.00002 3.13939 D94 0.00057 0.00000 -0.00001 0.00003 0.00002 0.00059 D95 -0.00531 0.00000 -0.00001 0.00003 0.00002 -0.00529 D96 3.13909 0.00000 0.00000 0.00001 0.00001 3.13910 D97 -0.00023 -0.00000 0.00000 -0.00001 -0.00000 -0.00024 D98 -3.13454 -0.00000 0.00001 -0.00001 -0.00000 -3.13454 D99 3.13854 0.00000 -0.00000 0.00001 0.00001 3.13854 D100 0.00424 0.00000 -0.00000 0.00001 0.00001 0.00424 D101 -3.12429 0.00000 -0.00002 0.00003 0.00001 -3.12428 D102 0.01259 0.00000 -0.00003 0.00006 0.00003 0.01262 D103 -0.00067 -0.00000 0.00004 -0.00005 -0.00002 -0.00068 D104 3.13621 -0.00000 0.00003 -0.00003 0.00000 3.13621 D105 -0.01474 -0.00000 0.00006 -0.00010 -0.00004 -0.01478 D106 3.12351 0.00000 0.00000 0.00001 0.00001 3.12352 D107 -3.13790 -0.00000 0.00000 -0.00001 -0.00001 -3.13791 D108 0.00035 0.00000 -0.00006 0.00009 0.00004 0.00039 D109 -3.14112 -0.00000 -0.00001 -0.00000 -0.00001 -3.14112 D110 0.00053 -0.00000 0.00001 -0.00003 -0.00002 0.00051 D111 0.00524 -0.00000 0.00000 -0.00003 -0.00003 0.00521 D112 -3.13629 -0.00000 0.00002 -0.00006 -0.00004 -3.13633 D113 -3.14158 0.00000 -0.00002 0.00005 0.00002 -3.14155 D114 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D115 -0.00004 0.00000 -0.00004 0.00007 0.00003 -0.00000 D116 3.14054 0.00000 -0.00001 0.00002 0.00001 3.14055 D117 -0.00029 -0.00000 0.00002 -0.00003 -0.00001 -0.00030 D118 -3.14087 -0.00000 0.00002 -0.00004 -0.00002 -3.14090 D119 -3.14085 0.00000 -0.00001 0.00002 0.00001 -3.14084 D120 0.00175 0.00000 -0.00000 0.00001 0.00000 0.00175 D121 3.13844 0.00000 -0.00003 0.00005 0.00002 3.13846 D122 0.00013 -0.00000 0.00003 -0.00005 -0.00002 0.00011 D123 -0.00414 0.00000 -0.00003 0.00006 0.00003 -0.00411 D124 3.14074 -0.00000 0.00003 -0.00004 -0.00001 3.14073 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001753 0.000006 NO RMS Displacement 0.000287 0.000004 NO Predicted change in Energy=-2.842164D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961197 7.972210 6.683928 2 9 0 -2.022703 10.800158 2.799925 3 9 0 2.363511 9.401698 -0.057779 4 8 0 1.083805 8.433809 4.451535 5 7 0 1.115645 11.188276 5.100647 6 7 0 2.092371 10.915685 5.988984 7 7 0 2.736286 12.567885 4.584385 8 7 0 -0.483678 7.382232 6.488657 9 7 0 3.757353 4.216463 11.984105 10 6 0 3.038253 11.767704 5.638063 11 6 0 1.518191 12.169930 4.271771 12 6 0 -0.113334 10.433379 5.104969 13 6 0 -0.057355 9.194469 4.170783 14 6 0 -1.348310 8.333662 4.370286 15 6 0 -1.349506 7.107111 3.450966 16 6 0 -1.467889 7.888941 5.800944 17 6 0 -2.181421 7.280176 8.044559 18 6 0 -0.860873 7.037269 7.767552 19 6 0 2.977289 4.699204 11.270940 20 6 0 0.126073 6.446813 8.681509 21 6 0 -0.110464 6.378217 10.061431 22 6 0 0.818480 5.804601 10.912959 23 6 0 2.015253 5.291327 10.394913 24 6 0 2.266872 5.363565 9.019179 25 6 0 1.328771 5.936495 8.175473 26 6 0 0.054397 9.652242 2.721967 27 6 0 1.172177 9.310004 1.961045 28 6 0 1.278586 9.746376 0.649507 29 6 0 0.303788 10.525159 0.045876 30 6 0 -0.815921 10.874415 0.793101 31 6 0 -0.919857 10.436890 2.102815 32 1 0 3.979649 11.817036 6.168242 33 1 0 0.898264 12.558352 3.475551 34 1 0 0.937550 8.020112 5.322252 35 1 0 -2.212612 8.960649 4.132360 36 1 0 -2.731455 7.071826 8.950879 37 1 0 -1.021567 6.793723 10.479905 38 1 0 0.629695 5.758109 11.980105 39 1 0 3.194547 4.968070 8.619501 40 1 0 1.518644 5.987557 7.109203 41 1 0 1.954225 8.706536 2.404664 42 1 0 0.423036 10.848143 -0.982135 43 1 0 -1.610915 11.481188 0.373675 44 1 0 -0.936914 11.089775 4.817338 45 1 0 -0.268708 10.108259 6.135471 46 1 0 -0.459266 6.501092 3.633379 47 1 0 -2.235482 6.493105 3.632668 48 1 0 -1.352642 7.413112 2.401912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895256 0.000000 3 F 8.708993 5.418583 0.000000 4 O 4.643133 4.240025 4.786269 0.000000 5 N 5.428673 3.910650 5.599857 2.830097 0.000000 6 N 5.889443 5.207425 6.239312 3.088797 1.348125 7 N 7.615092 5.381183 5.631465 4.454092 2.190052 8 N 2.554272 5.259045 7.418932 2.777171 4.355499 9 N 9.345396 12.692645 13.184704 9.037338 10.147255 10 C 7.175863 5.882554 6.204504 4.042595 2.078696 11 C 6.595777 4.071920 5.207944 3.765583 1.346375 12 C 4.081763 3.015533 5.818341 2.420413 1.442317 13 C 4.030150 2.884455 4.876912 1.399882 2.493159 14 C 2.843411 3.000740 5.875890 2.435531 3.841005 15 C 3.714564 3.809939 5.600261 2.946568 5.045228 16 C 1.736826 4.217714 7.161892 2.937503 4.248608 17 C 1.714141 6.318358 9.529174 4.990230 5.900043 18 C 2.541597 6.339282 8.787661 4.089995 5.315059 19 C 8.186505 11.574958 12.281289 8.002303 9.145835 20 C 3.981005 7.626394 9.492768 4.770544 6.023562 21 C 4.698406 8.714338 10.847138 6.092837 7.017790 22 C 6.072001 9.942295 11.648319 6.980912 7.928129 23 C 6.761923 10.214507 11.237224 6.787233 7.975748 24 C 6.292148 9.307852 9.935141 5.629335 7.113893 25 C 4.977215 7.986495 8.992484 4.490468 6.089431 26 C 5.254850 2.374475 3.622398 2.352799 3.023866 27 C 6.417172 3.623745 2.345919 2.641603 3.658990 28 C 7.585358 4.078389 1.340194 4.026932 4.681695 29 C 7.825688 3.615656 2.348482 4.938825 5.162320 30 C 6.908462 2.342900 3.605785 4.790580 4.731217 31 C 5.588229 1.354324 4.064517 3.680147 3.700655 32 H 7.951349 6.957573 6.870888 4.772759 3.120515 33 H 6.798663 3.475595 4.959418 4.242502 2.136656 34 H 4.129973 4.780573 5.734709 0.975030 3.180894 35 H 2.836880 2.279307 6.220345 3.353475 4.120339 36 H 2.450008 7.227518 10.608625 6.054362 6.824194 37 H 4.422719 8.719856 11.371152 6.592703 7.267475 38 H 6.770985 10.804313 12.696162 8.002809 8.777801 39 H 7.117898 9.751943 9.779717 5.817088 7.442790 40 H 4.918199 7.366963 7.983470 3.638191 5.589649 41 H 6.558408 4.511700 2.591214 2.240914 3.759066 42 H 8.859601 4.504211 2.590768 5.982507 6.131528 43 H 7.345439 2.553441 4.506273 5.759945 5.464814 44 H 4.159458 2.309279 6.124474 3.357272 2.074359 45 H 3.480374 3.831590 6.766399 2.732895 2.038070 46 H 4.210665 4.649833 5.477794 2.604964 5.157801 47 H 3.467650 4.391974 6.574957 3.931226 5.952281 48 H 4.608220 3.475554 4.879995 3.343508 5.256185 6 7 8 9 10 6 N 0.000000 7 N 2.262143 0.000000 8 N 4.401248 6.394170 0.000000 9 N 9.142932 11.204672 7.629442 0.000000 10 C 1.320521 1.357097 5.688574 9.889924 0.000000 11 C 2.202643 1.319034 5.643059 11.302725 2.083058 12 C 2.424714 3.598258 3.370644 10.047625 3.463685 13 C 3.299964 4.399481 2.972960 10.019008 4.284535 14 C 4.596228 5.887139 2.477963 10.049346 5.713304 15 C 5.726542 6.913638 3.170633 10.356173 6.764388 16 C 4.676750 6.406842 1.303216 8.889416 5.947827 17 C 5.975585 8.007279 2.305120 7.757280 7.292060 18 C 5.189129 7.325286 1.377261 6.860341 6.489601 19 C 8.205290 10.328807 6.484379 1.161956 9.038624 20 C 5.575557 7.814548 2.460774 5.391455 6.786401 21 C 6.482740 8.741510 3.729886 4.830100 7.650305 22 C 7.210514 9.458903 4.874320 3.508063 8.265018 23 C 7.145038 9.339723 5.086785 2.591481 8.100470 24 C 6.327603 8.472896 4.247833 3.511148 7.282854 25 C 5.491461 7.671528 2.867138 4.833445 6.585117 26 C 4.052533 4.377454 4.430623 11.359876 4.677840 27 C 4.432749 4.465663 5.192054 11.536422 4.800312 28 C 5.526259 5.056586 6.541438 12.852911 5.662851 29 C 6.218687 5.539661 7.211623 13.937290 6.347737 30 C 5.954584 5.464418 6.689176 13.801512 6.255101 31 C 4.940149 4.905784 5.362536 12.578151 5.471351 32 H 2.099139 2.149029 6.300114 9.573003 1.081549 33 H 3.231345 2.146609 6.146607 12.253856 3.143428 34 H 3.187865 4.945921 1.946093 8.173085 4.307799 35 H 5.079576 6.140690 3.321558 10.945212 6.141521 36 H 6.842322 8.897704 3.348342 7.710914 8.143436 37 H 6.845112 9.067501 4.070103 5.634090 8.041522 38 H 8.039499 10.271682 5.833814 3.486966 9.062995 39 H 6.596100 8.616806 4.888559 3.493168 7.426198 40 H 5.086304 7.152487 2.517835 5.649182 6.154962 41 H 4.212692 4.502535 4.937221 10.732088 4.582656 42 H 7.168524 6.268555 8.285372 14.940556 7.177184 43 H 6.750245 6.148914 7.447489 14.710425 7.029270 44 H 3.252634 3.966292 4.092017 10.983675 4.115232 45 H 2.499618 4.181581 2.757204 9.226535 3.733251 46 H 5.616792 6.922567 2.988246 9.629851 6.632390 47 H 6.621310 7.907414 3.466415 10.528232 7.723683 48 H 6.083027 6.932115 4.178221 11.320293 6.979621 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368370 1.552654 0.000000 14 C 4.789936 2.544353 1.564402 0.000000 15 C 5.876185 3.915086 2.558291 1.532833 0.000000 16 C 5.438926 2.965361 2.520205 1.502949 2.479449 17 C 7.199359 4.781304 4.814802 3.912057 4.671524 18 C 6.650161 4.379694 4.270351 3.668738 4.344715 19 C 10.340653 8.969499 8.934691 8.918470 9.255872 20 C 7.357844 5.361125 5.284876 4.931597 5.474661 21 C 8.349648 6.403972 6.529458 6.143708 6.764965 22 C 9.225638 7.485093 7.597054 7.341505 7.878962 23 C 9.222534 7.678222 7.633480 7.540921 7.926984 24 C 8.332168 6.832967 6.601878 6.595697 6.864630 25 C 7.357342 5.632906 5.345398 5.233796 5.555581 26 C 3.298991 2.513365 1.523520 2.534403 2.996677 27 C 3.693015 3.577536 2.531410 3.620848 3.664899 28 C 4.364839 4.718109 3.806405 4.768704 4.660553 29 C 4.694489 5.077089 4.349254 5.121778 5.100104 30 C 4.384927 4.390939 3.847906 4.419855 4.641286 31 C 3.694845 3.108604 2.562033 3.122269 3.617946 32 H 3.127285 4.449445 5.212015 6.614657 7.613598 33 H 1.081271 2.862489 3.565426 4.867818 5.896532 34 H 4.319913 2.641103 1.922194 2.495938 3.092880 35 H 4.923191 2.742602 2.168244 1.093956 2.155192 36 H 8.120605 5.739828 5.874159 4.948449 5.670985 37 H 8.596215 6.554535 6.818967 6.309169 7.043561 38 H 10.065749 8.347319 8.559563 8.273773 8.859078 39 H 8.577862 7.291338 6.944667 7.072523 7.206779 40 H 6.802409 5.142532 4.626269 4.607092 4.781463 41 H 3.958701 3.814241 2.720976 3.861275 3.816746 42 H 5.527206 6.124749 5.433045 6.173224 6.065444 43 H 5.045871 5.072060 4.696878 5.093994 5.354493 44 H 2.737137 1.091729 2.187201 2.822280 4.230699 45 H 3.304070 1.091686 2.177081 2.725914 4.169122 46 H 6.037682 4.212852 2.775718 2.166044 1.092274 47 H 6.835559 4.711363 3.511577 2.172281 1.093148 48 H 5.862199 4.238444 2.824873 2.173000 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431776 0.000000 18 C 2.227411 1.370979 0.000000 19 C 7.736594 6.609329 5.698400 0.000000 20 C 3.594177 2.534704 1.469020 4.229506 0.000000 21 C 4.719814 3.028228 2.501868 3.717017 1.401727 22 C 5.975338 4.405048 3.772703 2.451634 2.423063 23 C 6.323324 5.204974 4.268892 1.429527 2.799982 24 C 5.539224 4.940707 3.761734 2.452855 2.422905 25 C 4.155928 3.760860 2.484481 3.718927 1.401064 26 C 3.860917 6.241440 5.756190 10.303438 6.767279 27 C 4.871775 7.237124 6.558516 10.544765 7.379488 28 C 6.126213 8.528809 7.910948 11.881682 8.759478 29 C 6.573377 8.982489 8.552548 12.926384 9.551892 30 C 5.866567 8.207728 7.960444 12.739969 9.094944 31 C 4.524217 6.845488 6.606825 11.496230 7.764915 32 H 6.726106 7.877972 6.988176 8.815089 7.071482 33 H 5.727960 7.630166 7.210976 11.263066 8.065308 34 H 2.456112 4.205525 3.190579 7.111671 3.797154 35 H 2.118335 4.257965 4.329111 9.800730 5.699437 36 H 3.490898 1.080446 2.213716 6.603164 2.937459 37 H 4.826115 2.740950 2.728003 4.582968 2.161401 38 H 6.864571 5.070264 4.647973 2.671216 3.407152 39 H 6.181752 5.880257 4.631828 2.673878 3.406766 40 H 3.774411 4.029421 2.682800 4.594296 2.149957 41 H 4.890199 7.137682 6.282658 9.783467 6.917173 42 H 7.638234 10.049617 9.629548 13.945304 10.622896 43 H 6.509987 8.764499 8.659121 13.630748 9.868240 44 H 3.390392 5.145561 5.013217 9.889862 6.133422 45 H 2.544664 3.911668 3.527793 8.134336 4.477092 46 H 2.764377 4.799094 4.188097 8.566741 5.082243 47 H 2.690534 4.481873 4.391233 9.419887 5.574037 48 H 3.434110 5.704736 5.401220 10.235881 6.523318 21 22 23 24 25 21 C 0.000000 22 C 1.384584 0.000000 23 C 2.410646 1.401459 0.000000 24 C 2.787029 2.424615 1.400419 0.000000 25 C 2.413162 2.787763 2.411102 1.385685 0.000000 26 C 8.038293 9.081879 9.040832 7.933642 6.720977 27 C 8.709581 9.620277 9.380335 8.160269 7.072779 28 C 10.092485 11.003987 10.740720 9.499323 8.435512 29 C 10.848044 11.859261 11.722827 10.536409 9.391313 30 C 10.325474 11.436163 11.462165 10.370219 9.136858 31 C 8.970368 10.104383 10.190711 9.150408 7.885877 32 H 7.840070 8.285814 8.019257 7.260078 6.755508 33 H 9.087652 10.046619 10.096281 9.185306 8.131641 34 H 5.123862 6.014871 5.860000 4.742532 3.554628 35 H 6.800137 8.069987 8.399901 7.542267 6.167144 36 H 2.929849 4.249430 5.271304 5.282622 4.286685 37 H 1.085300 2.133465 3.389203 3.872068 3.401373 38 H 2.147948 1.084713 2.156500 3.406332 3.872435 39 H 3.871792 3.406674 2.155764 1.084776 2.148517 40 H 3.394444 3.871984 3.395180 2.144112 1.084246 41 H 8.264992 9.061029 8.689733 7.417885 6.431684 42 H 11.925821 12.926212 12.761292 11.554506 10.431032 43 H 11.051890 12.214831 12.324312 11.278620 10.012663 44 H 7.098050 8.256578 8.570101 7.791610 6.554899 45 H 5.417695 6.521338 6.823647 6.103856 4.910923 46 H 6.438681 7.423613 7.301036 6.142690 4.913905 47 H 6.771845 7.924857 8.077189 7.110665 5.800930 48 H 7.828297 8.929670 8.929320 7.815993 6.534859 26 27 28 29 30 26 C 0.000000 27 C 1.394833 0.000000 28 C 2.408856 1.386317 0.000000 29 C 2.825887 2.428697 1.386039 0.000000 30 C 2.443703 2.786397 2.383286 1.390709 0.000000 31 C 1.395777 2.380457 2.724347 2.395015 1.384768 32 H 5.654268 5.645141 6.483811 7.257014 7.264859 33 H 3.118569 3.594512 4.004794 4.031122 3.601335 34 H 3.194572 3.607851 4.993079 5.875121 5.633375 35 H 2.758050 4.036515 4.993605 5.047703 4.094374 36 H 7.295126 8.312976 9.599293 10.021840 9.202081 37 H 8.337532 9.149599 10.518821 11.160159 10.513255 38 H 10.060237 10.643863 12.029538 12.855224 12.386099 39 H 8.159835 8.202281 9.488093 10.618133 10.593456 40 H 5.900998 6.136956 7.477568 8.482705 8.320140 41 H 2.145784 1.082853 2.149030 3.405174 3.869179 42 H 3.909788 3.404319 2.146651 1.084134 2.164986 43 H 3.410686 3.870320 3.381549 2.165070 1.084484 44 H 2.727596 3.971682 4.907543 4.962356 4.031812 45 H 3.458953 4.487671 5.711468 6.130637 5.424699 46 H 3.320281 3.653531 4.738722 5.444771 5.226885 47 H 4.006628 4.726667 5.641959 5.964094 5.410561 48 H 2.663813 3.188616 3.929174 4.240224 3.854473 31 32 33 34 35 31 C 0.000000 32 H 6.514419 0.000000 33 H 3.112968 4.158734 0.000000 34 H 4.433458 4.938288 4.899741 0.000000 35 H 2.823040 7.116730 4.801292 3.496280 0.000000 36 H 7.842291 8.677500 8.558974 5.246692 5.201440 37 H 9.135571 8.296763 9.272415 5.651863 6.812157 38 H 11.038703 9.039388 10.892331 7.038355 8.939915 39 H 9.450053 7.316652 9.452275 5.028006 8.081614 40 H 7.127887 6.397248 7.534165 2.768058 5.623446 41 H 3.368321 5.286026 4.135013 3.164985 4.517969 42 H 3.389603 8.044633 4.798084 6.928764 6.055356 43 H 2.134957 8.058796 4.132540 6.554550 4.565399 44 H 2.791986 5.150382 2.706471 3.631995 2.574836 45 H 4.098085 4.579250 3.799994 2.544944 3.017983 46 H 4.247973 7.374873 6.209524 2.666610 3.061474 47 H 4.429984 8.567452 6.828782 3.905711 2.517735 48 H 3.069201 7.874841 5.717759 3.760561 2.475656 36 37 38 39 40 36 H 0.000000 37 H 2.310623 0.000000 38 H 4.711623 2.459626 0.000000 39 H 6.297071 4.956787 4.300731 0.000000 40 H 4.757179 4.297000 4.956668 2.475682 0.000000 41 H 8.214671 8.816106 10.106270 7.357902 5.451172 42 H 11.084951 12.243511 13.927341 11.595168 9.502389 43 H 9.709094 11.155964 13.133285 11.554514 9.238044 44 H 6.037421 7.108298 9.065658 8.306665 6.108604 45 H 4.817839 5.516073 7.341027 6.677281 4.595973 46 H 5.810714 6.875809 8.450189 6.368824 4.032022 47 H 5.372548 6.960504 8.856024 7.528575 5.141531 48 H 6.701236 8.108467 9.920205 8.081681 5.695181 41 42 43 44 45 41 H 0.000000 42 H 4.289688 0.000000 43 H 4.953163 2.525059 0.000000 44 H 4.456402 5.961689 4.511499 0.000000 45 H 4.563461 7.189314 6.073281 1.774076 0.000000 46 H 3.492658 6.401427 6.062451 4.762974 4.394135 47 H 4.894989 6.879715 5.991000 4.921291 4.816799 48 H 3.550820 5.138506 4.552987 4.418707 4.730559 46 47 48 46 H 0.000000 47 H 1.776235 0.000000 48 H 1.773813 1.772168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312699 0.0724214 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0288684602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000466 0.000006 0.000103 Rot= 1.000000 0.000003 -0.000006 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2428 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 1483. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951108 A.U. after 6 cycles NFock= 6 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 -0.000003129 -0.000006388 -0.000001563 2 9 0.000004737 -0.000000677 -0.000003850 3 9 0.000010055 -0.000001048 -0.000005285 4 8 0.000007311 -0.000004868 -0.000005122 5 7 -0.000011204 0.000020923 -0.000006217 6 7 0.000011366 -0.000001889 -0.000004274 7 7 0.000010031 -0.000001762 -0.000001109 8 7 -0.000010525 0.000000712 -0.000002899 9 7 -0.000002720 0.000000286 -0.000001484 10 6 -0.000001364 0.000003519 0.000012970 11 6 -0.000010909 -0.000016679 0.000007529 12 6 -0.000004086 -0.000020266 -0.000005326 13 6 -0.000009459 0.000024063 -0.000009240 14 6 -0.000001871 -0.000007321 -0.000000265 15 6 0.000006955 0.000002155 0.000003554 16 6 0.000017614 0.000000963 0.000000381 17 6 0.000000997 0.000005961 -0.000003617 18 6 0.000001518 -0.000006808 0.000004626 19 6 0.000007189 -0.000001502 0.000005599 20 6 0.000002575 -0.000001379 0.000000390 21 6 -0.000000804 -0.000000469 -0.000011707 22 6 0.000009164 -0.000004935 -0.000001871 23 6 -0.000009237 0.000002995 -0.000002029 24 6 0.000001052 -0.000001017 0.000004684 25 6 -0.000007251 0.000005028 0.000003658 26 6 0.000000453 -0.000003654 0.000003717 27 6 0.000004156 0.000000840 -0.000001923 28 6 -0.000014840 0.000004025 0.000014594 29 6 0.000005883 0.000000421 -0.000004422 30 6 0.000001415 -0.000000428 -0.000001449 31 6 -0.000006731 0.000002281 0.000007675 32 1 0.000000620 0.000002676 0.000000921 33 1 -0.000002720 0.000002641 0.000000850 34 1 -0.000002249 -0.000002107 0.000008384 35 1 -0.000000451 0.000000136 -0.000000435 36 1 0.000000266 -0.000000097 -0.000000705 37 1 -0.000001371 -0.000001880 0.000000045 38 1 -0.000000082 -0.000001005 -0.000001472 39 1 -0.000001398 0.000000863 0.000001410 40 1 -0.000000285 0.000000149 -0.000000606 41 1 0.000001104 0.000001377 -0.000002118 42 1 -0.000000479 0.000001074 0.000001364 43 1 0.000000611 0.000000132 -0.000000907 44 1 -0.000001151 0.000002305 -0.000003119 45 1 0.000002282 0.000002040 0.000002782 46 1 -0.000001578 -0.000000090 -0.000001868 47 1 -0.000002330 -0.000002383 -0.000001026 48 1 0.000000873 0.000001086 0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024063 RMS 0.000005963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014241 RMS 0.000002838 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.46D-08 DEPred=-2.84D-08 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.36D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00232 0.00287 0.00337 0.00759 0.00949 Eigenvalues --- 0.01041 0.01145 0.01313 0.01580 0.01607 Eigenvalues --- 0.01789 0.01811 0.01875 0.02021 0.02062 Eigenvalues --- 0.02079 0.02141 0.02148 0.02182 0.02183 Eigenvalues --- 0.02186 0.02193 0.02212 0.02216 0.02219 Eigenvalues --- 0.02236 0.02242 0.02260 0.02267 0.02270 Eigenvalues --- 0.02313 0.02370 0.02478 0.02517 0.02697 Eigenvalues --- 0.03169 0.04382 0.04623 0.04921 0.05132 Eigenvalues --- 0.05483 0.05548 0.05638 0.05676 0.05983 Eigenvalues --- 0.07151 0.08121 0.08246 0.09615 0.12636 Eigenvalues --- 0.15467 0.15564 0.15917 0.15955 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16017 0.16030 0.16139 0.16635 0.18097 Eigenvalues --- 0.18849 0.19300 0.20411 0.22010 0.22218 Eigenvalues --- 0.22324 0.22863 0.23035 0.23462 0.23591 Eigenvalues --- 0.23934 0.24596 0.24787 0.24930 0.24963 Eigenvalues --- 0.24995 0.25042 0.25140 0.25659 0.25783 Eigenvalues --- 0.27496 0.27994 0.29131 0.30244 0.30865 Eigenvalues --- 0.31671 0.32285 0.33547 0.34426 0.34522 Eigenvalues --- 0.34537 0.34592 0.34783 0.34935 0.35335 Eigenvalues --- 0.35419 0.35446 0.35454 0.35486 0.35510 Eigenvalues --- 0.35656 0.35855 0.35873 0.35978 0.36092 Eigenvalues --- 0.38600 0.39077 0.41215 0.41733 0.42445 Eigenvalues --- 0.43119 0.43488 0.45533 0.46190 0.46733 Eigenvalues --- 0.46887 0.46980 0.47083 0.47583 0.47679 Eigenvalues --- 0.47823 0.48127 0.49918 0.50638 0.52566 Eigenvalues --- 0.53695 0.54162 0.54473 0.56294 0.59490 Eigenvalues --- 0.63729 0.64289 1.26749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.84896304D-09. 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: 1.11723 0.04432 -0.14717 -0.03742 -0.04422 RFO-DIIS coefs: 0.01924 0.04087 0.00715 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019977 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 3.28213 0.00000 0.00002 -0.00000 0.00001 3.28214 R2 3.23926 -0.00000 -0.00001 0.00000 -0.00001 3.23925 R3 2.55930 -0.00001 -0.00001 -0.00000 -0.00001 2.55929 R4 2.53260 0.00001 0.00002 0.00001 0.00002 2.53262 R5 2.64539 0.00001 0.00003 -0.00001 0.00002 2.64541 R6 1.84254 0.00001 -0.00001 0.00002 0.00000 1.84254 R7 2.54759 0.00001 -0.00000 0.00003 0.00002 2.54761 R8 2.54428 -0.00001 0.00000 -0.00003 -0.00003 2.54425 R9 2.72558 0.00000 0.00004 -0.00001 0.00002 2.72561 R10 2.49542 -0.00000 -0.00001 0.00000 -0.00001 2.49542 R11 2.56454 -0.00000 0.00001 -0.00001 0.00001 2.56455 R12 2.49261 0.00001 0.00000 0.00002 0.00002 2.49264 R13 2.46272 -0.00001 0.00000 -0.00001 -0.00001 2.46271 R14 2.60265 0.00000 0.00001 0.00000 0.00001 2.60265 R15 2.19578 -0.00000 0.00001 -0.00001 0.00000 2.19578 R16 2.04383 0.00000 -0.00000 0.00001 0.00000 2.04384 R17 2.04331 0.00000 -0.00001 0.00001 0.00000 2.04331 R18 2.93409 -0.00001 0.00001 -0.00004 -0.00003 2.93407 R19 2.06307 0.00000 -0.00001 0.00002 0.00000 2.06307 R20 2.06299 0.00000 -0.00001 0.00001 -0.00000 2.06299 R21 2.95629 -0.00000 0.00005 -0.00003 0.00002 2.95631 R22 2.87904 -0.00001 -0.00000 -0.00002 -0.00002 2.87901 R23 2.89664 -0.00000 -0.00000 -0.00001 -0.00002 2.89662 R24 2.84016 -0.00000 -0.00000 0.00000 -0.00000 2.84016 R25 2.06728 0.00000 -0.00002 0.00001 -0.00000 2.06727 R26 2.06410 -0.00000 -0.00000 -0.00001 -0.00001 2.06409 R27 2.06575 0.00000 -0.00000 0.00001 0.00001 2.06576 R28 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00001 -0.00000 2.59077 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.77605 -0.00000 0.00001 -0.00001 -0.00000 2.77604 R32 2.70141 0.00001 -0.00002 0.00003 0.00001 2.70142 R33 2.64888 -0.00001 0.00002 -0.00003 -0.00001 2.64887 R34 2.64763 -0.00001 0.00002 -0.00003 -0.00001 2.64762 R35 2.61648 0.00000 0.00000 0.00001 0.00001 2.61650 R36 2.05092 0.00000 -0.00001 0.00001 -0.00000 2.05092 R37 2.64837 -0.00001 0.00001 -0.00003 -0.00002 2.64836 R38 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R39 2.64641 -0.00000 0.00001 -0.00002 -0.00001 2.64640 R40 2.61856 0.00000 0.00000 0.00001 0.00001 2.61857 R41 2.04993 -0.00000 -0.00000 -0.00000 -0.00001 2.04992 R42 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04893 R43 2.63585 0.00000 0.00001 -0.00000 0.00001 2.63586 R44 2.63764 0.00000 -0.00000 0.00000 0.00000 2.63764 R45 2.61976 -0.00001 -0.00001 -0.00001 -0.00001 2.61974 R46 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 R47 2.61923 -0.00000 0.00001 -0.00001 -0.00000 2.61923 R48 2.62806 -0.00000 -0.00001 0.00001 -0.00000 2.62806 R49 2.04872 -0.00000 0.00000 -0.00001 -0.00000 2.04871 R50 2.61683 0.00000 0.00001 0.00000 0.00001 2.61684 R51 2.04938 0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.56386 -0.00000 -0.00001 0.00001 0.00000 1.56386 A2 1.86227 -0.00000 0.00004 -0.00006 -0.00002 1.86225 A3 1.91397 -0.00000 0.00003 -0.00004 -0.00002 1.91395 A4 2.10544 0.00000 -0.00005 0.00004 -0.00001 2.10544 A5 2.26298 0.00000 0.00003 -0.00001 0.00002 2.26300 A6 1.78584 0.00001 -0.00004 0.00007 0.00003 1.78586 A7 1.78401 0.00000 -0.00004 0.00005 0.00001 1.78402 A8 1.96121 0.00000 -0.00002 0.00003 0.00001 1.96122 A9 2.01239 -0.00001 0.00005 -0.00008 -0.00002 2.01237 A10 2.12073 0.00000 -0.00003 0.00005 0.00003 2.12076 A11 2.15003 0.00000 -0.00002 0.00002 -0.00000 2.15003 A12 1.92855 0.00000 0.00001 0.00000 0.00001 1.92856 A13 2.14580 -0.00000 -0.00001 -0.00000 -0.00001 2.14579 A14 2.20881 -0.00000 0.00000 0.00000 0.00000 2.20881 A15 1.96612 0.00000 0.00001 -0.00001 0.00001 1.96613 A16 1.90426 -0.00000 0.00001 -0.00002 -0.00001 1.90425 A17 1.85456 -0.00000 -0.00001 -0.00002 -0.00004 1.85453 A18 1.92669 -0.00000 0.00002 -0.00003 -0.00000 1.92669 A19 1.91287 0.00000 -0.00003 0.00005 0.00003 1.91290 A20 1.89694 0.00000 -0.00002 0.00003 0.00001 1.89695 A21 1.92016 0.00000 -0.00002 0.00001 -0.00001 1.92015 A22 1.92637 -0.00000 -0.00001 -0.00005 -0.00005 1.92632 A23 1.86941 0.00000 0.00000 -0.00001 -0.00001 1.86940 A24 1.90983 -0.00000 0.00001 -0.00000 0.00001 1.90984 A25 1.91246 -0.00000 0.00000 0.00002 0.00002 1.91248 A26 1.92531 0.00000 0.00001 0.00003 0.00003 1.92535 A27 1.94385 0.00000 -0.00001 0.00001 0.00000 1.94385 A28 1.92822 -0.00000 -0.00003 0.00001 -0.00001 1.92821 A29 1.88480 0.00000 0.00004 -0.00004 0.00001 1.88480 A30 1.91141 0.00000 0.00004 -0.00002 0.00003 1.91144 A31 1.90451 -0.00000 -0.00002 0.00001 -0.00001 1.90450 A32 1.88995 0.00000 -0.00003 0.00002 -0.00001 1.88994 A33 1.92108 0.00000 0.00004 -0.00001 0.00004 1.92112 A34 1.92879 0.00000 -0.00003 0.00002 -0.00001 1.92878 A35 1.93017 -0.00000 -0.00002 -0.00001 -0.00003 1.93015 A36 1.89777 -0.00000 -0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00002 -0.00001 0.00001 1.89445 A38 1.89075 0.00000 -0.00001 0.00000 -0.00001 1.89074 A39 1.98198 -0.00000 0.00001 -0.00002 -0.00001 1.98197 A40 2.13905 -0.00001 -0.00004 -0.00001 -0.00004 2.13900 A41 2.16191 0.00001 0.00003 0.00002 0.00005 2.16196 A42 1.92764 0.00000 0.00001 -0.00000 0.00001 1.92765 A43 2.10844 -0.00000 -0.00001 0.00000 -0.00000 2.10844 A44 2.24679 -0.00000 -0.00000 -0.00000 -0.00000 2.24679 A45 1.99001 -0.00000 0.00001 -0.00001 -0.00001 1.99000 A46 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20512 0.00000 -0.00001 0.00002 0.00001 2.20513 A48 2.11621 0.00000 0.00000 0.00001 0.00001 2.11623 A49 2.09256 0.00000 -0.00001 0.00000 -0.00000 2.09256 A50 2.07441 -0.00000 0.00000 -0.00001 -0.00001 2.07440 A51 2.10889 0.00000 -0.00000 0.00001 0.00000 2.10889 A52 2.09730 -0.00000 0.00001 -0.00001 0.00001 2.09731 A53 2.07682 -0.00000 -0.00001 -0.00000 -0.00001 2.07681 A54 2.09131 0.00000 -0.00001 0.00002 0.00000 2.09131 A55 2.10138 -0.00000 -0.00001 0.00001 -0.00000 2.10137 A56 2.09046 -0.00000 0.00002 -0.00002 0.00000 2.09046 A57 2.09424 0.00000 -0.00001 0.00002 0.00000 2.09424 A58 2.09724 0.00000 -0.00001 0.00002 0.00000 2.09724 A59 2.09171 -0.00000 0.00003 -0.00003 -0.00000 2.09171 A60 2.09189 0.00000 -0.00002 0.00002 -0.00000 2.09189 A61 2.09070 -0.00000 0.00003 -0.00002 0.00000 2.09070 A62 2.10059 0.00000 -0.00000 0.00000 0.00000 2.10059 A63 2.10811 0.00000 0.00001 0.00000 0.00001 2.10812 A64 2.08101 -0.00000 -0.00000 -0.00001 -0.00001 2.08100 A65 2.09404 -0.00000 -0.00001 0.00001 0.00000 2.09404 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14070 0.00000 0.00001 -0.00000 0.00000 2.14070 A68 2.04351 -0.00000 -0.00001 0.00001 -0.00000 2.04350 A69 2.09484 -0.00000 0.00001 -0.00001 -0.00000 2.09483 A70 2.08519 0.00000 0.00001 0.00001 0.00002 2.08521 A71 2.10315 -0.00000 -0.00002 0.00000 -0.00002 2.10313 A72 2.07198 -0.00000 -0.00001 -0.00000 -0.00001 2.07197 A73 2.07602 -0.00000 0.00001 -0.00001 -0.00001 2.07602 A74 2.13518 0.00000 -0.00000 0.00001 0.00001 2.13519 A75 2.06390 -0.00000 0.00000 -0.00001 -0.00001 2.06389 A76 2.09786 0.00000 0.00001 0.00001 0.00001 2.09787 A77 2.12143 -0.00000 -0.00001 0.00000 -0.00000 2.12142 A78 2.08204 0.00000 -0.00000 0.00001 0.00000 2.08204 A79 2.12107 -0.00000 -0.00001 -0.00000 -0.00001 2.12106 A80 2.08007 0.00000 0.00001 -0.00001 0.00001 2.08008 A81 2.08386 0.00000 0.00000 0.00001 0.00001 2.08387 A82 2.05240 -0.00000 -0.00001 0.00000 -0.00000 2.05240 A83 2.14692 -0.00000 0.00001 -0.00001 -0.00000 2.14691 A84 3.14011 -0.00000 0.00007 -0.00006 0.00001 3.14011 A85 3.14372 0.00000 0.00000 0.00010 0.00010 3.14382 D1 -0.00015 0.00000 -0.00002 0.00004 0.00002 -0.00013 D2 3.11795 0.00000 0.00000 0.00000 0.00001 3.11796 D3 0.00718 -0.00000 0.00002 -0.00004 -0.00002 0.00716 D4 -3.10994 -0.00000 -0.00000 -0.00003 -0.00003 -3.10997 D5 1.22797 -0.00000 -0.00007 -0.00004 -0.00010 1.22787 D6 -0.88134 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-0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 D116 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 D117 -0.00030 0.00000 -0.00001 0.00002 0.00000 -0.00030 D118 -3.14090 -0.00000 -0.00002 0.00001 -0.00001 -3.14091 D119 -3.14084 0.00000 -0.00000 0.00001 0.00001 -3.14084 D120 0.00175 -0.00000 -0.00001 -0.00000 -0.00001 0.00174 D121 3.13846 -0.00000 -0.00001 -0.00002 -0.00003 3.13843 D122 0.00011 -0.00000 0.00001 -0.00003 -0.00002 0.00009 D123 -0.00411 -0.00000 -0.00001 -0.00001 -0.00001 -0.00412 D124 3.14073 -0.00000 0.00002 -0.00002 -0.00000 3.14072 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001031 0.000006 NO RMS Displacement 0.000200 0.000004 NO Predicted change in Energy=-6.776850D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961182 7.972220 6.683897 2 9 0 -2.022769 10.800212 2.799880 3 9 0 2.363441 9.401794 -0.057848 4 8 0 1.083733 8.433783 4.451412 5 7 0 1.115670 11.188142 5.100727 6 7 0 2.092349 10.915353 5.989075 7 7 0 2.736558 12.567517 4.584597 8 7 0 -0.483673 7.382211 6.488637 9 7 0 3.757451 4.216699 11.984160 10 6 0 3.038347 11.767300 5.638302 11 6 0 1.518406 12.169753 4.271913 12 6 0 -0.113379 10.433334 5.104917 13 6 0 -0.057430 9.194469 4.170693 14 6 0 -1.348355 8.333607 4.370239 15 6 0 -1.349544 7.107067 3.450918 16 6 0 -1.467869 7.888915 5.800909 17 6 0 -2.181408 7.280238 8.044550 18 6 0 -0.860865 7.037293 7.767549 19 6 0 2.977393 4.699457 11.271000 20 6 0 0.126082 6.446869 8.681524 21 6 0 -0.110552 6.378071 10.061412 22 6 0 0.818423 5.804514 10.912956 23 6 0 2.015316 5.291497 10.394954 24 6 0 2.267025 5.363915 9.019250 25 6 0 1.328894 5.936789 8.175533 26 6 0 0.054308 9.652257 2.721894 27 6 0 1.172090 9.310040 1.960962 28 6 0 1.278497 9.746448 0.649445 29 6 0 0.303705 10.525243 0.045821 30 6 0 -0.816002 10.874481 0.793052 31 6 0 -0.919941 10.436930 2.102765 32 1 0 3.979726 11.816491 6.168528 33 1 0 0.898557 12.558315 3.475700 34 1 0 0.937502 8.020143 5.322163 35 1 0 -2.212691 8.960555 4.132339 36 1 0 -2.731436 7.071949 8.950887 37 1 0 -1.021765 6.793356 10.479867 38 1 0 0.629555 5.757873 11.980078 39 1 0 3.194788 4.968608 8.619599 40 1 0 1.518835 5.987992 7.109283 41 1 0 1.954146 8.706553 2.404540 42 1 0 0.422951 10.848255 -0.982181 43 1 0 -1.610986 11.481271 0.373636 44 1 0 -0.936877 11.089817 4.817242 45 1 0 -0.268836 10.108213 6.135405 46 1 0 -0.459364 6.500978 3.633363 47 1 0 -2.235582 6.493120 3.632548 48 1 0 -1.352605 7.413100 2.401875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895278 0.000000 3 F 8.708985 5.418581 0.000000 4 O 4.643099 4.240036 4.786244 0.000000 5 N 5.428563 3.910778 5.599899 2.830040 0.000000 6 N 5.889226 5.207535 6.239361 3.088673 1.348138 7 N 7.614989 5.381429 5.631458 4.453912 2.190056 8 N 2.554268 5.259132 7.418978 2.777202 4.355376 9 N 9.345413 12.692698 13.184781 9.037414 10.147003 10 C 7.175671 5.882754 6.204615 4.042470 2.078725 11 C 6.595730 4.072154 5.207928 3.765453 1.346361 12 C 4.081696 3.015553 5.818320 2.420403 1.442329 13 C 4.030119 2.884458 4.876901 1.399893 2.493163 14 C 2.843383 3.000833 5.875917 2.435504 3.841016 15 C 3.714569 3.810040 5.600310 2.946524 5.045228 16 C 1.736833 4.217789 7.161898 2.937465 4.248509 17 C 1.714136 6.318382 9.529192 4.990235 5.899875 18 C 2.541597 6.339346 8.787710 4.090038 5.314901 19 C 8.186523 11.575003 12.281357 8.002369 9.145562 20 C 3.981006 7.626460 9.492838 4.770614 6.023376 21 C 4.698405 8.714456 10.847256 6.092976 7.017748 22 C 6.072009 9.942402 11.648435 6.981044 7.928039 23 C 6.761934 10.214559 11.237296 6.787304 7.975501 24 C 6.292160 9.307858 9.935163 5.629334 7.113512 25 C 4.977219 7.986500 8.992504 4.490452 6.089057 26 C 5.254823 2.374475 3.622402 2.352792 3.023951 27 C 6.417150 3.623744 2.345918 2.641586 3.659041 28 C 7.585340 4.078375 1.340206 4.026907 4.681764 29 C 7.825693 3.615651 2.348488 4.938815 5.162442 30 C 6.908470 2.342895 3.605786 4.790574 4.731364 31 C 5.588223 1.354316 4.064523 3.680144 3.700786 32 H 7.951114 6.957769 6.871019 4.772627 3.120550 33 H 6.798704 3.475888 4.959383 4.242414 2.136639 34 H 4.129933 4.780575 5.734700 0.975032 3.180722 35 H 2.836811 2.279442 6.220397 3.353462 4.120425 36 H 2.450002 7.227519 10.608640 6.054368 6.824001 37 H 4.422719 8.720040 11.371324 6.592904 7.267593 38 H 6.770986 10.804445 12.696306 8.002973 8.777790 39 H 7.117906 9.751904 9.779691 5.817024 7.442297 40 H 4.918197 7.366910 7.983431 3.638060 5.589132 41 H 6.558398 4.511713 2.591185 2.240917 3.759089 42 H 8.859610 4.504203 2.590780 5.982496 6.131652 43 H 7.345466 2.553442 4.506270 5.759945 5.464977 44 H 4.159521 2.309281 6.124379 3.357263 2.074363 45 H 3.480235 3.831562 6.766409 2.732945 2.038053 46 H 4.210630 4.649984 5.477956 2.605012 5.157848 47 H 3.467703 4.392001 6.574984 3.931230 5.952283 48 H 4.608238 3.475638 4.879973 3.343373 5.256152 6 7 8 9 10 6 N 0.000000 7 N 2.262126 0.000000 8 N 4.400971 6.393955 0.000000 9 N 9.142515 11.204103 7.629442 0.000000 10 C 1.320518 1.357099 5.688295 9.889318 0.000000 11 C 2.202629 1.319046 5.642937 11.302351 2.083076 12 C 2.424730 3.598279 3.370631 10.047580 3.463718 13 C 3.299925 4.399448 2.973016 10.019071 4.284527 14 C 4.596138 5.887144 2.477991 10.049378 5.713264 15 C 5.726422 6.913608 3.170674 10.356247 6.764319 16 C 4.676525 6.406711 1.303211 8.889417 5.947630 17 C 5.975285 8.007059 2.305117 7.757309 7.291749 18 C 5.188814 7.325027 1.377265 6.860351 6.489262 19 C 8.204840 10.328232 6.484377 1.161957 9.037998 20 C 5.575198 7.814201 2.460776 5.391466 6.785976 21 C 6.482563 8.741326 3.729911 4.830107 7.650050 22 C 7.210282 9.458625 4.874339 3.508065 8.264675 23 C 7.144610 9.339214 5.086782 2.591486 8.099899 24 C 6.327000 8.472219 4.247807 3.511149 7.282108 25 C 5.490862 7.670913 2.867101 4.833449 6.584424 26 C 4.052591 4.377541 4.430675 11.359935 4.677962 27 C 4.432787 4.465667 5.192101 11.536495 4.800403 28 C 5.526332 5.056658 6.541485 12.852981 5.663004 29 C 6.218818 5.539868 7.211692 13.937361 6.347977 30 C 5.954732 5.464693 6.689250 13.801573 6.255364 31 C 4.940262 4.906005 5.362603 12.578206 5.471559 32 H 2.099153 2.149033 6.299781 9.572243 1.081551 33 H 3.231334 2.146622 6.146576 12.253560 3.143447 34 H 3.187582 4.945626 1.946113 8.173158 4.307514 35 H 5.079574 6.140829 3.321568 10.945221 6.141591 36 H 6.842001 8.897456 3.348339 7.710957 8.143091 37 H 6.845128 9.067532 4.070161 5.634090 8.041479 38 H 8.039370 10.271507 5.833839 3.486971 9.062760 39 H 6.595362 8.615952 4.888513 3.493169 7.425282 40 H 5.085535 7.151716 2.517754 5.649187 6.154113 41 H 4.212693 4.502428 4.937275 10.732186 4.582671 42 H 7.168668 6.268784 8.285442 14.940631 7.177446 43 H 6.750416 6.149249 7.447575 14.710486 7.029568 44 H 3.252667 3.966340 4.092101 10.983678 4.115280 45 H 2.499616 4.181576 2.757175 9.226530 3.733248 46 H 5.616701 6.922548 2.988269 9.629915 6.632339 47 H 6.621205 7.907394 3.466542 10.528436 7.723623 48 H 6.082885 6.932067 4.178232 11.320329 6.979541 11 12 13 14 15 11 C 0.000000 12 C 2.524236 0.000000 13 C 3.368356 1.552640 0.000000 14 C 4.789990 2.544361 1.564413 0.000000 15 C 5.876220 3.915082 2.558296 1.532825 0.000000 16 C 5.438864 2.965320 2.520201 1.502948 2.479465 17 C 7.199220 4.781235 4.814803 3.912049 4.671556 18 C 6.650003 4.379662 4.270396 3.668759 4.344764 19 C 10.340270 8.969437 8.934743 8.918500 9.255953 20 C 7.357624 5.361098 5.284938 4.931625 5.474721 21 C 8.349573 6.404062 6.529585 6.143755 6.764996 22 C 9.225491 7.485155 7.597171 7.341552 7.879006 23 C 9.222199 7.678172 7.633537 7.540949 7.927056 24 C 8.331691 6.832814 6.601874 6.595707 6.864727 25 C 7.356902 5.632740 5.345383 5.233801 5.555680 26 C 3.299080 2.513363 1.523507 2.534431 2.996710 27 C 3.693019 3.577523 2.531400 3.620867 3.664928 28 C 4.364887 4.718089 3.806386 4.768729 4.660599 29 C 4.694653 5.077091 4.349247 5.121832 5.100181 30 C 4.385164 4.390952 3.847899 4.419921 4.641370 31 C 3.695053 3.108613 2.562024 3.122330 3.618019 32 H 3.127305 4.449483 5.212003 6.614587 7.613488 33 H 1.081272 2.862500 3.565444 4.867953 5.896667 34 H 4.319691 2.641030 1.922190 2.495909 3.092871 35 H 4.923364 2.742644 2.168256 1.093954 2.155174 36 H 8.120440 5.739740 5.874151 4.948437 5.671024 37 H 8.596325 6.554746 6.819161 6.309246 7.043577 38 H 10.065687 8.347439 8.559709 8.273825 8.859104 39 H 8.577244 7.291104 6.944608 7.072512 7.206888 40 H 6.801826 5.142244 4.626166 4.607065 4.781586 41 H 3.958624 3.814245 2.720991 3.861292 3.816757 42 H 5.527376 6.124750 5.433037 6.173280 6.065525 43 H 5.046154 5.072082 4.696876 5.094075 5.354594 44 H 2.737163 1.091731 2.187189 2.822378 4.230772 45 H 3.304055 1.091685 2.177088 2.725876 4.169086 46 H 6.037742 4.212909 2.775818 2.166061 1.092269 47 H 6.835597 4.711359 3.511586 2.172269 1.093153 48 H 5.862210 4.238388 2.824796 2.172973 1.092775 16 17 18 19 20 16 C 0.000000 17 C 2.431779 0.000000 18 C 2.227416 1.370979 0.000000 19 C 7.736594 6.609359 5.698410 0.000000 20 C 3.594178 2.534709 1.469019 4.229516 0.000000 21 C 4.719835 3.028214 2.501870 3.717022 1.401721 22 C 5.975356 4.405053 3.772710 2.451632 2.423065 23 C 6.323323 5.204996 4.268897 1.429531 2.799988 24 C 5.539204 4.940738 3.761735 2.452857 2.422908 25 C 4.155902 3.760882 2.484474 3.718931 1.401058 26 C 3.860924 6.241439 5.756232 10.303488 6.767337 27 C 4.871773 7.237132 6.558562 10.544828 7.379555 28 C 6.126218 8.528817 7.910992 11.881743 8.759542 29 C 6.573412 8.982512 8.552608 12.926447 9.551966 30 C 5.866614 8.207748 7.960504 12.740022 9.095012 31 C 4.524255 6.845496 6.606875 11.496276 7.764974 32 H 6.725867 7.877602 6.987770 8.814310 7.070966 33 H 5.727990 7.630116 7.210910 11.262767 8.065178 34 H 2.456060 4.205526 3.190616 7.111735 3.797222 35 H 2.118325 4.257915 4.329101 9.800735 5.699435 36 H 3.490901 1.080445 2.213713 6.603209 2.937464 37 H 4.826168 2.740911 2.728015 4.582965 2.161399 38 H 6.864594 5.070255 4.647975 2.671212 3.407148 39 H 6.181713 5.880289 4.631822 2.673880 3.406765 40 H 3.774354 4.029444 2.682782 4.594302 2.149946 41 H 4.890199 7.137709 6.282720 9.783556 6.917262 42 H 7.638273 10.049642 9.629610 13.945370 10.622972 43 H 6.510054 8.764530 8.659190 13.630802 9.868314 44 H 3.390476 5.145606 5.013286 9.889854 6.133475 45 H 2.544573 3.911548 3.527739 8.134309 4.477066 46 H 2.764364 4.799088 4.188117 8.566812 5.082283 47 H 2.690617 4.481992 4.391378 9.420100 5.574204 48 H 3.434112 5.704766 5.401250 10.235924 6.523351 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410645 1.401451 0.000000 24 C 2.787022 2.424603 1.400416 0.000000 25 C 2.413146 2.787751 2.411100 1.385688 0.000000 26 C 8.038407 9.081987 9.040887 7.933643 6.720972 27 C 8.709702 9.620394 9.380402 8.160283 7.072787 28 C 10.092599 11.004098 10.740785 9.499338 8.435524 29 C 10.848166 11.859378 11.722895 10.536430 9.391334 30 C 10.325592 11.436273 11.462224 10.370232 9.136871 31 C 8.970480 10.104487 10.190762 9.150410 7.885877 32 H 7.839728 8.285366 8.018549 7.259180 6.754693 33 H 9.087647 10.046543 10.096033 9.184936 8.131313 34 H 5.123992 6.014994 5.860068 4.742534 3.554613 35 H 6.800156 8.070007 8.399904 7.542253 6.167123 36 H 2.929806 4.249424 5.271337 5.282676 4.286729 37 H 1.085300 2.133463 3.389196 3.872060 3.401361 38 H 2.147949 1.084710 2.156491 3.406320 3.872421 39 H 3.871781 3.406660 2.155759 1.084773 2.148518 40 H 3.394426 3.871972 3.395179 2.144117 1.084246 41 H 8.265137 9.061171 8.689825 7.417918 6.431710 42 H 11.925943 12.926330 12.761364 11.554533 10.431058 43 H 11.052012 12.214944 12.324374 11.278637 10.012682 44 H 7.098217 8.256708 8.570113 7.791522 6.554811 45 H 5.417799 6.521422 6.823625 6.103730 4.910769 46 H 6.438679 7.423629 7.301096 6.142791 4.914009 47 H 6.771948 7.924989 8.077387 7.110917 5.801182 48 H 7.828314 8.929693 8.929357 7.816044 6.534912 26 27 28 29 30 26 C 0.000000 27 C 1.394836 0.000000 28 C 2.408850 1.386309 0.000000 29 C 2.825893 2.428698 1.386038 0.000000 30 C 2.443706 2.786395 2.383276 1.390707 0.000000 31 C 1.395778 2.380459 2.724341 2.395022 1.384774 32 H 5.654387 5.645239 6.483980 7.257271 7.265131 33 H 3.118678 3.594516 4.004831 4.031290 3.601612 34 H 3.194562 3.607844 4.993066 5.875118 5.633370 35 H 2.758095 4.036553 4.993653 5.047785 4.094470 36 H 7.295115 8.312979 9.599294 10.021852 9.202086 37 H 8.337709 9.149778 10.518990 11.160339 10.513434 38 H 10.060373 10.644008 12.029676 12.855368 12.386236 39 H 8.159786 8.202243 9.488060 10.618108 10.593422 40 H 5.900920 6.136892 7.477517 8.482669 8.320096 41 H 2.145799 1.082853 2.149010 3.405165 3.869176 42 H 3.909793 3.404322 2.146658 1.084133 2.164982 43 H 3.410691 3.870318 3.381537 2.165062 1.084484 44 H 2.727546 3.971610 4.907449 4.962282 4.031759 45 H 3.458955 4.487685 5.711468 6.130640 5.424692 46 H 3.320421 3.653683 4.738883 5.444947 5.227053 47 H 4.006624 4.726676 5.641968 5.964111 5.410570 48 H 2.663765 3.188553 3.929151 4.240259 3.854531 31 32 33 34 35 31 C 0.000000 32 H 6.514626 0.000000 33 H 3.113224 4.158753 0.000000 34 H 4.433450 4.937987 4.899587 0.000000 35 H 2.823129 7.116773 4.801553 3.496251 0.000000 36 H 7.842282 8.677090 8.558898 5.246695 5.201378 37 H 9.135745 8.296652 9.272580 5.652047 6.812207 38 H 11.038833 9.039060 10.892328 7.038503 8.939941 39 H 9.450009 7.315557 9.451774 5.027951 8.081582 40 H 7.127826 6.396280 7.533712 2.767920 5.623398 41 H 3.368331 5.286046 4.134939 3.165003 4.518001 42 H 3.389607 8.044922 4.798251 6.928762 6.055438 43 H 2.134965 8.059107 4.132872 6.554550 4.565513 44 H 2.791941 5.150438 2.706481 3.631961 2.574985 45 H 4.098070 4.579256 3.799978 2.544926 3.017940 46 H 4.248128 7.374772 6.209682 2.666673 3.061479 47 H 4.429987 8.567352 6.828911 3.905773 2.517648 48 H 3.069237 7.874724 5.717873 3.760476 2.475656 36 37 38 39 40 36 H 0.000000 37 H 2.310491 0.000000 38 H 4.711588 2.459617 0.000000 39 H 6.297137 4.956776 4.300718 0.000000 40 H 4.757233 4.296987 4.956654 2.475686 0.000000 41 H 8.214698 8.816307 10.106442 7.357879 5.451116 42 H 11.084966 12.243690 13.927485 11.595151 9.502363 43 H 9.709107 11.156148 13.133423 11.554486 9.238010 44 H 6.037443 7.108593 9.065845 8.306490 6.108403 45 H 4.817700 5.516297 7.341169 6.677084 4.595696 46 H 5.810712 6.875783 8.450183 6.368951 4.032175 47 H 5.372675 6.960551 8.856120 7.528860 5.141837 48 H 6.701277 8.108483 9.920217 8.081734 5.695243 41 42 43 44 45 41 H 0.000000 42 H 4.289677 0.000000 43 H 4.953161 2.525044 0.000000 44 H 4.456354 5.961610 4.511463 0.000000 45 H 4.563513 7.189316 6.073273 1.774085 0.000000 46 H 3.492793 6.401606 6.062622 4.763091 4.394162 47 H 4.895009 6.879733 5.991017 4.921357 4.816771 48 H 3.550723 5.138553 4.553079 4.418719 4.730480 46 47 48 46 H 0.000000 47 H 1.776236 0.000000 48 H 1.773813 1.772165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312736 0.0724225 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0315745331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000081 -0.000035 0.000061 Rot= 1.000000 0.000002 -0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2993 933. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951108 A.U. after 5 cycles NFock= 5 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 -0.000002646 -0.000004726 -0.000001848 2 9 0.000001178 -0.000002253 0.000000233 3 9 0.000002843 0.000000814 -0.000001024 4 8 0.000004443 -0.000002532 -0.000002276 5 7 0.000002082 0.000005805 -0.000001074 6 7 -0.000002322 0.000000630 0.000011627 7 7 -0.000002756 0.000007690 0.000002856 8 7 -0.000005603 0.000001349 -0.000003533 9 7 -0.000002228 0.000004369 -0.000001785 10 6 -0.000006685 -0.000006928 -0.000009854 11 6 0.000000761 -0.000006051 0.000002642 12 6 0.000001941 -0.000007090 -0.000002464 13 6 -0.000004334 0.000007112 -0.000002897 14 6 0.000004828 0.000000505 -0.000000312 15 6 -0.000000270 0.000000457 0.000001935 16 6 0.000005429 -0.000001645 0.000002312 17 6 0.000000666 0.000003872 -0.000002329 18 6 0.000001355 -0.000004741 0.000001592 19 6 0.000003211 -0.000008069 0.000003455 20 6 0.000001221 -0.000000471 -0.000001395 21 6 0.000000207 -0.000002381 -0.000003612 22 6 0.000000711 -0.000000117 -0.000003464 23 6 -0.000001417 0.000002826 0.000000153 24 6 -0.000002364 0.000001532 0.000000823 25 6 -0.000001007 0.000001372 0.000001416 26 6 0.000000748 -0.000000240 0.000000361 27 6 0.000002549 -0.000000712 0.000000302 28 6 -0.000004733 0.000002650 0.000003716 29 6 0.000004386 0.000000294 -0.000002670 30 6 0.000000970 -0.000000618 0.000001590 31 6 -0.000002361 0.000003334 0.000000861 32 1 -0.000001691 0.000001382 0.000000909 33 1 -0.000000297 0.000001965 -0.000000360 34 1 0.000001085 -0.000002841 0.000005896 35 1 -0.000001647 0.000002279 -0.000000947 36 1 -0.000000316 -0.000000273 -0.000000846 37 1 -0.000001023 -0.000001347 0.000000376 38 1 -0.000000488 -0.000000927 0.000000115 39 1 0.000000626 0.000000340 0.000000382 40 1 0.000000781 -0.000000147 -0.000000111 41 1 0.000000262 0.000001769 -0.000000004 42 1 0.000000371 0.000000753 0.000001069 43 1 -0.000000222 0.000000156 -0.000000041 44 1 -0.000000921 0.000001629 -0.000001228 45 1 -0.000000397 0.000000378 0.000002109 46 1 0.000001144 0.000000519 -0.000000672 47 1 0.000000600 -0.000001395 -0.000001062 48 1 0.000001329 -0.000000274 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011627 RMS 0.000002922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008047 RMS 0.000001702 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= -5.90D-09 DEPred=-6.78D-09 R= 8.70D-01 Trust test= 8.70D-01 RLast= 8.95D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00219 0.00289 0.00340 0.00756 0.00797 Eigenvalues --- 0.00956 0.01141 0.01317 0.01568 0.01601 Eigenvalues --- 0.01800 0.01870 0.01892 0.02019 0.02065 Eigenvalues --- 0.02081 0.02140 0.02148 0.02182 0.02183 Eigenvalues --- 0.02185 0.02193 0.02213 0.02215 0.02219 Eigenvalues --- 0.02236 0.02241 0.02262 0.02267 0.02271 Eigenvalues --- 0.02325 0.02375 0.02470 0.02518 0.03037 Eigenvalues --- 0.03455 0.04342 0.04707 0.05009 0.05263 Eigenvalues --- 0.05476 0.05582 0.05632 0.05954 0.06028 Eigenvalues --- 0.07152 0.08125 0.08208 0.09542 0.12618 Eigenvalues --- 0.15446 0.15735 0.15921 0.15956 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16005 Eigenvalues --- 0.16019 0.16074 0.16256 0.16776 0.18197 Eigenvalues --- 0.19068 0.19274 0.20448 0.22009 0.22179 Eigenvalues --- 0.22396 0.22942 0.23293 0.23425 0.23677 Eigenvalues --- 0.23978 0.24576 0.24793 0.24883 0.24949 Eigenvalues --- 0.24993 0.25061 0.25112 0.25771 0.26343 Eigenvalues --- 0.27583 0.27669 0.29092 0.30261 0.31050 Eigenvalues --- 0.31615 0.32974 0.33843 0.34455 0.34522 Eigenvalues --- 0.34563 0.34626 0.34790 0.34842 0.35345 Eigenvalues --- 0.35419 0.35451 0.35479 0.35488 0.35509 Eigenvalues --- 0.35664 0.35847 0.35908 0.35976 0.36249 Eigenvalues --- 0.39066 0.39546 0.41249 0.41738 0.42440 Eigenvalues --- 0.43037 0.43634 0.45536 0.45884 0.46703 Eigenvalues --- 0.46770 0.46897 0.46988 0.47540 0.47803 Eigenvalues --- 0.47824 0.48163 0.49522 0.50636 0.52510 Eigenvalues --- 0.52976 0.54043 0.54461 0.56423 0.59491 Eigenvalues --- 0.63922 0.66285 1.26986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.68352211D-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: 1.45114 -0.45114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015458 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 3.28214 0.00000 0.00001 0.00000 0.00001 3.28215 R2 3.23925 -0.00000 -0.00000 -0.00000 -0.00001 3.23924 R3 2.55929 -0.00000 -0.00001 -0.00000 -0.00001 2.55928 R4 2.53262 0.00000 0.00001 0.00000 0.00001 2.53264 R5 2.64541 0.00001 0.00001 0.00001 0.00002 2.64544 R6 1.84254 0.00001 0.00000 0.00001 0.00001 1.84255 R7 2.54761 -0.00000 0.00001 0.00000 0.00001 2.54762 R8 2.54425 -0.00000 -0.00001 -0.00000 -0.00002 2.54424 R9 2.72561 -0.00000 0.00001 -0.00000 0.00001 2.72561 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49541 R11 2.56455 -0.00000 0.00000 0.00000 0.00000 2.56455 R12 2.49264 -0.00000 0.00001 -0.00001 0.00001 2.49264 R13 2.46271 -0.00001 -0.00000 -0.00001 -0.00001 2.46270 R14 2.60265 -0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93407 -0.00000 -0.00001 -0.00001 -0.00002 2.93404 R19 2.06307 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95631 -0.00000 0.00001 -0.00000 0.00001 2.95632 R22 2.87901 -0.00000 -0.00001 -0.00000 -0.00001 2.87900 R23 2.89662 -0.00000 -0.00001 -0.00000 -0.00001 2.89661 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06727 0.00000 -0.00000 0.00001 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00001 2.06577 R28 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 R29 2.59077 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R31 2.77604 -0.00000 -0.00000 -0.00000 -0.00000 2.77604 R32 2.70142 0.00000 0.00000 0.00000 0.00001 2.70143 R33 2.64887 -0.00000 -0.00001 -0.00000 -0.00001 2.64886 R34 2.64762 -0.00000 -0.00000 -0.00000 -0.00001 2.64761 R35 2.61650 -0.00000 0.00000 -0.00000 0.00000 2.61650 R36 2.05092 0.00000 -0.00000 0.00000 0.00000 2.05092 R37 2.64836 -0.00000 -0.00001 -0.00000 -0.00001 2.64835 R38 2.04981 0.00000 -0.00000 0.00000 -0.00000 2.04980 R39 2.64640 -0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00001 -0.00000 -0.00001 2.61974 R46 2.04630 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 -0.00000 0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000918 0.000006 NO RMS Displacement 0.000155 0.000004 NO Predicted change in Energy=-3.101374D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961200 7.972233 6.683882 2 9 0 -2.022774 10.800192 2.799921 3 9 0 2.363439 9.401882 -0.057850 4 8 0 1.083706 8.433692 4.451387 5 7 0 1.115702 11.188067 5.100734 6 7 0 2.092399 10.915219 5.989053 7 7 0 2.736645 12.567354 4.584545 8 7 0 -0.483701 7.382190 6.488635 9 7 0 3.757591 4.216986 11.984180 10 6 0 3.038452 11.767067 5.638193 11 6 0 1.518461 12.169644 4.271903 12 6 0 -0.113359 10.433270 5.104925 13 6 0 -0.057440 9.194433 4.170681 14 6 0 -1.348380 8.333588 4.370230 15 6 0 -1.349606 7.107063 3.450899 16 6 0 -1.467880 7.888899 5.800900 17 6 0 -2.181427 7.280304 8.044557 18 6 0 -0.860894 7.037304 7.767556 19 6 0 2.977415 4.699558 11.271024 20 6 0 0.126054 6.446891 8.681535 21 6 0 -0.110685 6.377863 10.061390 22 6 0 0.818309 5.804337 10.912937 23 6 0 2.015321 5.291572 10.394973 24 6 0 2.267131 5.364210 9.019300 25 6 0 1.328982 5.937054 8.175582 26 6 0 0.054302 9.652248 2.721899 27 6 0 1.172087 9.310058 1.960955 28 6 0 1.278486 9.746510 0.649456 29 6 0 0.303698 10.525320 0.045849 30 6 0 -0.816012 10.874526 0.793092 31 6 0 -0.919950 10.436939 2.102795 32 1 0 3.979858 11.816208 6.168374 33 1 0 0.898591 12.558265 3.475732 34 1 0 0.937485 8.020080 5.322158 35 1 0 -2.212712 8.960552 4.132350 36 1 0 -2.731452 7.072081 8.950911 37 1 0 -1.022003 6.792929 10.479835 38 1 0 0.629352 5.757519 11.980035 39 1 0 3.194983 4.969094 8.619672 40 1 0 1.519004 5.988424 7.109354 41 1 0 1.954151 8.706559 2.404501 42 1 0 0.422938 10.848362 -0.982143 43 1 0 -1.610999 11.481323 0.373690 44 1 0 -0.936839 11.089779 4.817252 45 1 0 -0.268808 10.108161 6.135419 46 1 0 -0.459473 6.500912 3.633356 47 1 0 -2.235693 6.493169 3.632486 48 1 0 -1.352617 7.413119 2.401862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895217 0.000000 3 F 8.708997 5.418578 0.000000 4 O 4.643085 4.240033 4.786265 0.000000 5 N 5.428543 3.910782 5.599848 2.830063 0.000000 6 N 5.889213 5.207536 6.239286 3.088665 1.348145 7 N 7.614972 5.381432 5.631281 4.453886 2.190055 8 N 2.554266 5.259096 7.419018 2.777192 4.355349 9 N 9.345437 12.692590 13.184738 9.037325 10.146792 10 C 7.175657 5.882741 6.204406 4.042391 2.078718 11 C 6.595701 4.072159 5.207807 3.765443 1.346353 12 C 4.081668 3.015550 5.818293 2.420411 1.442333 13 C 4.030109 2.884438 4.876901 1.399905 2.493158 14 C 2.843370 3.000802 5.875947 2.435497 3.841014 15 C 3.714557 3.810003 5.600377 2.946511 5.045225 16 C 1.736838 4.217749 7.161919 2.937443 4.248487 17 C 1.714132 6.318306 9.529213 4.990217 5.899811 18 C 2.541600 6.339297 8.787750 4.090030 5.314858 19 C 8.186540 11.574939 12.281377 8.002333 9.145448 20 C 3.981009 7.626407 9.492878 4.770600 6.023313 21 C 4.698406 8.714471 10.847351 6.093040 7.017849 22 C 6.072015 9.942401 11.648516 6.981086 7.928096 23 C 6.761945 10.214495 11.237320 6.787270 7.975396 24 C 6.292170 9.307731 9.935126 5.629213 7.113246 25 C 4.977227 7.986370 8.992472 4.490322 6.088787 26 C 5.254809 2.374470 3.622402 2.352803 3.023932 27 C 6.417155 3.623741 2.345917 2.641605 3.659004 28 C 7.585334 4.078365 1.340214 4.026923 4.681715 29 C 7.825682 3.615652 2.348488 4.938834 5.162406 30 C 6.908440 2.342896 3.605785 4.790587 4.731342 31 C 5.588187 1.354311 4.064526 3.680152 3.700771 32 H 7.951113 6.957755 6.870783 4.772542 3.120546 33 H 6.798669 3.475905 4.959308 4.242437 2.136634 34 H 4.129931 4.780569 5.734738 0.975037 3.180713 35 H 2.836781 2.279412 6.220427 3.353466 4.120428 36 H 2.449996 7.227428 10.608660 6.054348 6.823914 37 H 4.422726 8.720136 11.371484 6.593048 7.267857 38 H 6.770987 10.804481 12.696422 8.003054 8.777937 39 H 7.117916 9.751727 9.779594 5.816831 7.441906 40 H 4.918207 7.366717 7.983332 3.637803 5.588694 41 H 6.558430 4.511716 2.591171 2.240954 3.759062 42 H 8.859596 4.504202 2.590785 5.982516 6.131615 43 H 7.345426 2.553448 4.506268 5.759957 5.464965 44 H 4.159500 2.309272 6.124333 3.357270 2.074355 45 H 3.480226 3.831560 6.766398 2.732966 2.038048 46 H 4.210597 4.649982 5.478090 2.605037 5.157887 47 H 3.467709 4.391918 6.575044 3.931239 5.952283 48 H 4.608236 3.475604 4.880004 3.343321 5.256115 6 7 8 9 10 6 N 0.000000 7 N 2.262133 0.000000 8 N 4.400928 6.393912 0.000000 9 N 9.142251 11.203820 7.629422 0.000000 10 C 1.320516 1.357101 5.688229 9.889006 0.000000 11 C 2.202632 1.319049 5.642895 11.302110 2.083071 12 C 2.424731 3.598281 3.370593 10.047417 3.463711 13 C 3.299907 4.399408 2.973018 10.018993 4.284458 14 C 4.596125 5.887116 2.477997 10.049358 5.713212 15 C 5.726401 6.913564 3.170698 10.356297 6.764240 16 C 4.676495 6.406676 1.303205 8.889401 5.947578 17 C 5.975223 8.006998 2.305114 7.757350 7.291691 18 C 5.188762 7.324979 1.377266 6.860358 6.489202 19 C 8.204689 10.328078 6.484372 1.161956 9.037820 20 C 5.575117 7.814127 2.460772 5.391474 6.785887 21 C 6.482678 8.741449 3.729932 4.830121 7.650180 22 C 7.210344 9.458698 4.874351 3.508080 8.264751 23 C 7.144472 9.339078 5.086774 2.591490 8.099739 24 C 6.326661 8.471882 4.247774 3.511141 7.281717 25 C 5.490523 7.670589 2.867059 4.833445 6.584047 26 C 4.052558 4.377471 4.430679 11.359854 4.677860 27 C 4.432729 4.465539 5.192128 11.536431 4.800239 28 C 5.526267 5.056511 6.541507 12.852921 5.662828 29 C 6.218773 5.539755 7.211709 13.937295 6.347844 30 C 5.954705 5.464627 6.689249 13.801490 6.255280 31 C 4.940243 4.905959 5.362593 12.578115 5.471492 32 H 2.099152 2.149027 6.299718 9.571895 1.081551 33 H 3.231339 2.146623 6.146549 12.253346 3.143443 34 H 3.187539 4.945579 1.946109 8.173069 4.307417 35 H 5.079572 6.140817 3.321564 10.945190 6.141564 36 H 6.841919 8.897374 3.348336 7.711029 8.143020 37 H 6.845429 9.067848 4.070218 5.634098 8.041817 38 H 8.039543 10.271699 5.833859 3.486996 9.062967 39 H 6.594866 8.615444 4.888462 3.493152 7.424698 40 H 5.084995 7.151198 2.517678 5.649176 6.153515 41 H 4.212636 4.502291 4.937329 10.732144 4.582486 42 H 7.168622 6.268667 8.285461 14.940569 7.177310 43 H 6.750402 6.149209 7.447566 14.710399 7.029512 44 H 3.252671 3.966342 4.092075 10.983525 4.115289 45 H 2.499613 4.181578 2.757147 9.226366 3.733252 46 H 5.616713 6.922546 2.988286 9.629964 6.632287 47 H 6.621202 7.907356 3.466615 10.528592 7.723565 48 H 6.082827 6.931977 4.178240 11.320350 6.979412 11 12 13 14 15 11 C 0.000000 12 C 2.524233 0.000000 13 C 3.368321 1.552629 0.000000 14 C 4.789965 2.544350 1.564417 0.000000 15 C 5.876187 3.915069 2.558299 1.532819 0.000000 16 C 5.438827 2.965289 2.520194 1.502945 2.479468 17 C 7.199148 4.781165 4.814783 3.912040 4.671577 18 C 6.649950 4.379612 4.270394 3.668763 4.344794 19 C 10.340136 8.969343 8.934714 8.918500 9.256001 20 C 7.357551 5.361034 5.284928 4.931626 5.474756 21 C 8.349671 6.404130 6.529653 6.143782 6.765002 22 C 9.225544 7.485187 7.597217 7.341571 7.879020 23 C 9.222078 7.678082 7.633510 7.540946 7.927099 24 C 8.331399 6.832601 6.601768 6.595679 6.864795 25 C 7.356615 5.632517 5.345271 5.233770 5.555753 26 C 3.299023 2.513348 1.523499 2.534439 2.996726 27 C 3.692924 3.577502 2.531401 3.620891 3.664976 28 C 4.364778 4.718058 3.806377 4.768745 4.660647 29 C 4.694569 5.077072 4.349243 5.121848 5.100221 30 C 4.385114 4.390938 3.847889 4.419921 4.641383 31 C 3.695017 3.108599 2.562010 3.122323 3.618019 32 H 3.127298 4.449479 5.211934 6.614536 7.613403 33 H 1.081274 2.862501 3.565433 4.867946 5.896660 34 H 4.319658 2.641013 1.922207 2.495924 3.092895 35 H 4.923352 2.742642 2.168264 1.093957 2.155168 36 H 8.120346 5.739653 5.874123 4.948426 5.671054 37 H 8.596594 6.554950 6.819313 6.309312 7.043574 38 H 10.065841 8.347539 8.559794 8.273855 8.859103 39 H 8.576813 7.290802 6.944441 7.072462 7.206970 40 H 6.801368 5.141887 4.625956 4.607004 4.781691 41 H 3.958531 3.814238 2.721012 3.861335 3.816824 42 H 5.527292 6.124729 5.433032 6.173293 6.065566 43 H 5.046125 5.072073 4.696866 5.094069 5.354595 44 H 2.737154 1.091733 2.187176 2.822372 4.230759 45 H 3.304049 1.091686 2.177102 2.725889 4.169095 46 H 6.037755 4.212927 2.775861 2.166066 1.092267 47 H 6.835561 4.711346 3.511591 2.172265 1.093156 48 H 5.862139 4.238352 2.824763 2.172960 1.092775 16 17 18 19 20 16 C 0.000000 17 C 2.431776 0.000000 18 C 2.227416 1.370980 0.000000 19 C 7.736589 6.609387 5.698417 0.000000 20 C 3.594172 2.534717 1.469017 4.229525 0.000000 21 C 4.719850 3.028199 2.501869 3.717026 1.401717 22 C 5.975364 4.405053 3.772711 2.451633 2.423065 23 C 6.323314 5.205017 4.268900 1.429536 2.799992 24 C 5.539175 4.940770 3.761734 2.452861 2.422909 25 C 4.155870 3.760912 2.484470 3.718936 1.401056 26 C 3.860918 6.241418 5.756230 10.303459 6.767328 27 C 4.871785 7.237138 6.558585 10.544823 7.379573 28 C 6.126224 8.528815 7.911011 11.881742 8.759559 29 C 6.573417 8.982500 8.552619 12.926439 9.551974 30 C 5.866604 8.207712 7.960493 12.739991 9.094997 31 C 4.524237 6.845452 6.606855 11.496235 7.764949 32 H 6.725820 7.877558 6.987717 8.814115 7.070880 33 H 5.727964 7.630042 7.210864 11.262653 8.065115 34 H 2.456051 4.205513 3.190610 7.111693 3.797204 35 H 2.118319 4.257884 4.329090 9.800723 5.699422 36 H 3.490899 1.080445 2.213713 6.603253 2.937477 37 H 4.826218 2.740871 2.728027 4.582961 2.161402 38 H 6.864610 5.070240 4.647973 2.671214 3.407145 39 H 6.181669 5.880326 4.631818 2.673884 3.406763 40 H 3.774299 4.029485 2.682778 4.594305 2.149943 41 H 4.890234 7.137747 6.282774 9.783576 6.917311 42 H 7.638278 10.049630 9.629622 13.945366 10.622983 43 H 6.510039 8.764482 8.659170 13.630766 9.868290 44 H 3.390458 5.145542 5.013245 9.889767 6.133420 45 H 2.544563 3.911482 3.527691 8.134211 4.476999 46 H 2.764351 4.799091 4.188134 8.566858 5.082310 47 H 2.690654 4.482064 4.391464 9.420233 5.574306 48 H 3.434110 5.704785 5.401269 10.235948 6.523371 21 22 23 24 25 21 C 0.000000 22 C 1.384591 0.000000 23 C 2.410644 1.401446 0.000000 24 C 2.787015 2.424594 1.400414 0.000000 25 C 2.413136 2.787743 2.411100 1.385688 0.000000 26 C 8.038467 9.082028 9.040860 7.933546 6.720874 27 C 8.709783 9.620458 9.380401 8.160212 7.072719 28 C 10.092675 11.004159 10.740786 9.499277 8.435465 29 C 10.848234 11.859431 11.722889 10.536363 9.391270 30 C 10.325639 11.436305 11.462196 10.370142 9.136782 31 C 8.970521 10.104511 10.190723 9.150306 7.885772 32 H 7.839880 8.285461 8.018380 7.258753 6.754293 33 H 9.087733 10.046591 10.095929 9.184686 8.131067 34 H 5.124047 6.015025 5.860028 4.742411 3.554475 35 H 6.800171 8.070015 8.399888 7.542211 6.167079 36 H 2.929765 4.249414 5.271374 5.282739 4.286787 37 H 1.085300 2.133457 3.389190 3.872054 3.401357 38 H 2.147947 1.084710 2.156487 3.406312 3.872412 39 H 3.871773 3.406652 2.155758 1.084772 2.148516 40 H 3.394418 3.871964 3.395177 2.144115 1.084246 41 H 8.265248 9.061264 8.689851 7.417871 6.431669 42 H 11.926011 12.926385 12.761362 11.554472 10.431002 43 H 11.052049 12.214967 12.324339 11.278543 10.012589 44 H 7.098287 8.256744 8.570031 7.791327 6.554610 45 H 5.417876 6.521457 6.823531 6.103509 4.910533 46 H 6.438666 7.423627 7.301135 6.142870 4.914095 47 H 6.771984 7.925047 8.077511 7.111099 5.801370 48 H 7.828316 8.929697 8.929378 7.816079 6.534952 26 27 28 29 30 26 C 0.000000 27 C 1.394838 0.000000 28 C 2.408844 1.386305 0.000000 29 C 2.825897 2.428702 1.386037 0.000000 30 C 2.443707 2.786396 2.383269 1.390707 0.000000 31 C 1.395778 2.380461 2.724335 2.395026 1.384777 32 H 5.654282 5.645064 6.483789 7.257125 7.265039 33 H 3.118657 3.594468 4.004762 4.031235 3.601583 34 H 3.194579 3.607875 4.993094 5.875147 5.633388 35 H 2.758110 4.036579 4.993670 5.047802 4.094473 36 H 7.295086 8.312980 9.599288 10.021832 9.202038 37 H 8.337848 9.149933 10.519136 11.160478 10.513555 38 H 10.060451 10.644108 12.029773 12.855456 12.386304 39 H 8.159628 8.202108 9.487940 10.617985 10.593279 40 H 5.900739 6.136743 7.477389 8.482541 8.319944 41 H 2.145808 1.082851 2.149001 3.405162 3.869176 42 H 3.909796 3.404326 2.146662 1.084132 2.164980 43 H 3.410693 3.870319 3.381530 2.165060 1.084484 44 H 2.727520 3.971575 4.907399 4.962241 4.031724 45 H 3.458956 4.487683 5.711453 6.130632 5.424685 46 H 3.320488 3.653794 4.738994 5.445043 5.227114 47 H 4.006623 4.726716 5.641999 5.964119 5.410540 48 H 2.663747 3.188559 3.929166 4.240280 3.854533 31 32 33 34 35 31 C 0.000000 32 H 6.514556 0.000000 33 H 3.113210 4.158747 0.000000 34 H 4.433461 4.937884 4.899584 0.000000 35 H 2.823127 7.116747 4.801551 3.496266 0.000000 36 H 7.842226 8.677035 8.558797 5.246680 5.201341 37 H 9.135864 8.297025 9.272822 5.652178 6.812264 38 H 11.038894 9.039303 10.892465 7.038568 8.939961 39 H 9.449851 7.314906 9.451404 5.027764 8.081520 40 H 7.127652 6.395648 7.533321 2.767645 5.623327 41 H 3.368337 5.285844 4.134897 3.165057 4.518044 42 H 3.389610 8.044769 4.798194 6.928792 6.055453 43 H 2.134969 8.059045 4.132858 6.554564 4.565508 44 H 2.791911 5.150451 2.706461 3.631952 2.574985 45 H 4.098065 4.579266 3.799969 2.544920 3.017955 46 H 4.248172 7.374710 6.209727 2.666724 3.061482 47 H 4.429950 8.567295 6.828887 3.905830 2.517613 48 H 3.069223 7.874586 5.717837 3.760466 2.475662 36 37 38 39 40 36 H 0.000000 37 H 2.310357 0.000000 38 H 4.711546 2.459603 0.000000 39 H 6.297214 4.956769 4.300712 0.000000 40 H 4.757313 4.296986 4.956645 2.475681 0.000000 41 H 8.214735 8.816489 10.106571 7.357761 5.450986 42 H 11.084946 12.243828 13.927575 11.595037 9.502246 43 H 9.709045 11.156259 13.133482 11.554341 9.237859 44 H 6.037356 7.108798 9.065948 8.306211 6.108087 45 H 4.817612 5.516521 7.341274 6.676778 4.595330 46 H 5.810724 6.875753 8.450161 6.369055 4.032317 47 H 5.372761 6.960538 8.856141 7.529081 5.142094 48 H 6.701309 8.108488 9.920212 8.081775 5.695300 41 42 43 44 45 41 H 0.000000 42 H 4.289673 0.000000 43 H 4.953161 2.525038 0.000000 44 H 4.456336 5.961565 4.511435 0.000000 45 H 4.563527 7.189304 6.073267 1.774093 0.000000 46 H 3.492928 6.401703 6.062667 4.763108 4.394191 47 H 4.895082 6.879740 5.990966 4.921333 4.816791 48 H 3.550734 5.138578 4.553079 4.418689 4.730470 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773811 1.772164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312767 0.0724238 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0407731157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000023 -0.000038 0.000065 Rot= 1.000000 0.000002 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951108 A.U. after 5 cycles NFock= 5 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 -0.000000980 -0.000001704 -0.000001490 2 9 -0.000001412 -0.000000725 0.000001070 3 9 -0.000001432 0.000001933 0.000001874 4 8 0.000001166 0.000001788 -0.000002509 5 7 -0.000000276 -0.000002102 0.000005294 6 7 -0.000000737 -0.000005875 -0.000000825 7 7 -0.000000797 -0.000003777 -0.000003331 8 7 -0.000001229 0.000000252 -0.000001259 9 7 -0.000004814 -0.000002991 -0.000000425 10 6 -0.000007388 0.000007932 0.000001682 11 6 0.000000617 0.000003761 0.000001918 12 6 0.000003179 0.000003861 -0.000000631 13 6 -0.000000677 -0.000005290 0.000003454 14 6 0.000005740 0.000003557 -0.000000606 15 6 -0.000003574 -0.000000911 -0.000000366 16 6 -0.000002549 -0.000001644 0.000000926 17 6 0.000000521 -0.000000304 -0.000001356 18 6 0.000000721 -0.000001954 0.000000712 19 6 0.000007253 0.000006570 -0.000000297 20 6 -0.000000057 0.000000006 -0.000002143 21 6 0.000000615 -0.000002177 0.000001386 22 6 -0.000003582 0.000000809 -0.000002911 23 6 -0.000000595 -0.000004631 0.000001839 24 6 -0.000002721 0.000000739 -0.000000457 25 6 0.000001965 0.000000396 -0.000000030 26 6 0.000001704 -0.000000131 -0.000001684 27 6 0.000000229 -0.000000433 0.000002116 28 6 0.000002827 0.000001470 -0.000003184 29 6 0.000001948 -0.000000080 -0.000000293 30 6 0.000000110 -0.000000102 0.000002675 31 6 0.000000787 0.000002125 -0.000003048 32 1 -0.000001564 0.000000546 0.000001205 33 1 0.000000320 0.000000997 0.000000084 34 1 0.000000042 -0.000000204 0.000000947 35 1 -0.000000276 0.000001536 -0.000000773 36 1 -0.000000697 -0.000000820 -0.000001225 37 1 -0.000000501 -0.000001056 -0.000000073 38 1 -0.000000647 -0.000001081 0.000000387 39 1 0.000001138 0.000000091 0.000000050 40 1 0.000001034 -0.000000195 0.000000414 41 1 0.000000281 0.000001320 0.000001488 42 1 0.000001086 0.000000755 0.000000582 43 1 -0.000000252 0.000000179 0.000000401 44 1 -0.000001332 -0.000000165 0.000000331 45 1 -0.000001398 -0.000001086 0.000000413 46 1 0.000002651 0.000000431 -0.000000006 47 1 0.000002186 -0.000000657 -0.000001043 48 1 0.000001367 -0.000000956 -0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007932 RMS 0.000002222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008556 RMS 0.000001229 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= -2.01D-09 DEPred=-3.10D-09 R= 6.48D-01 Trust test= 6.48D-01 RLast= 6.82D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00309 0.00339 0.00542 0.00767 Eigenvalues --- 0.00960 0.01145 0.01315 0.01569 0.01614 Eigenvalues --- 0.01801 0.01869 0.02012 0.02061 0.02079 Eigenvalues --- 0.02135 0.02146 0.02179 0.02182 0.02185 Eigenvalues --- 0.02192 0.02197 0.02212 0.02218 0.02227 Eigenvalues --- 0.02237 0.02254 0.02261 0.02271 0.02285 Eigenvalues --- 0.02360 0.02388 0.02511 0.02537 0.03197 Eigenvalues --- 0.04151 0.04533 0.04685 0.05209 0.05470 Eigenvalues --- 0.05555 0.05616 0.05759 0.05974 0.06276 Eigenvalues --- 0.07198 0.08166 0.08337 0.09610 0.12653 Eigenvalues --- 0.15415 0.15759 0.15927 0.15964 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16010 0.16030 0.16416 0.16736 0.18238 Eigenvalues --- 0.19213 0.19315 0.20548 0.22020 0.22211 Eigenvalues --- 0.22454 0.22905 0.23295 0.23377 0.23727 Eigenvalues --- 0.23978 0.24497 0.24718 0.24842 0.24981 Eigenvalues --- 0.24995 0.25051 0.25087 0.25796 0.26394 Eigenvalues --- 0.27312 0.27660 0.29130 0.30263 0.31033 Eigenvalues --- 0.31663 0.32813 0.33704 0.34448 0.34475 Eigenvalues --- 0.34532 0.34625 0.34702 0.34802 0.35334 Eigenvalues --- 0.35419 0.35453 0.35482 0.35496 0.35530 Eigenvalues --- 0.35666 0.35830 0.35891 0.35981 0.36234 Eigenvalues --- 0.39116 0.39641 0.41050 0.41735 0.42440 Eigenvalues --- 0.42989 0.43751 0.45533 0.46035 0.46563 Eigenvalues --- 0.46748 0.46885 0.46989 0.47552 0.47736 Eigenvalues --- 0.47857 0.48138 0.50361 0.50580 0.52488 Eigenvalues --- 0.52996 0.53909 0.54468 0.56572 0.59765 Eigenvalues --- 0.63750 0.66464 1.26707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.87361665D-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: 1.28653 -0.28653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012343 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 0.00000 -0.00000 0.00000 -0.00000 2.55928 R4 2.53264 -0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.64544 -0.00000 0.00001 0.00000 0.00001 2.64545 R6 1.84255 0.00000 0.00000 0.00000 0.00001 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 0.00000 2.54763 R8 2.54424 0.00000 -0.00000 -0.00000 -0.00000 2.54423 R9 2.72561 -0.00000 0.00000 -0.00001 -0.00000 2.72561 R10 2.49541 0.00000 -0.00000 0.00000 -0.00000 2.49541 R11 2.56455 -0.00000 0.00000 -0.00000 -0.00000 2.56455 R12 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00001 2.46269 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93404 0.00000 -0.00001 -0.00000 -0.00001 2.93404 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95632 -0.00000 0.00000 -0.00001 -0.00000 2.95632 R22 2.87900 0.00000 -0.00000 -0.00000 -0.00001 2.87899 R23 2.89661 0.00000 -0.00000 0.00000 -0.00000 2.89661 R24 2.84016 0.00000 -0.00000 -0.00000 -0.00000 2.84015 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 -0.00000 0.00000 -0.00000 2.06409 R27 2.06577 -0.00000 0.00000 -0.00000 0.00000 2.06577 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64886 0.00000 -0.00000 0.00000 -0.00000 2.64886 R34 2.64761 0.00000 -0.00000 0.00000 -0.00000 2.64761 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 -0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00024 D98 -3.13454 -0.00000 0.00000 -0.00000 -0.00000 -3.13454 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D100 0.00424 0.00000 -0.00000 0.00000 0.00000 0.00425 D101 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12424 D102 0.01266 -0.00000 0.00000 -0.00000 0.00000 0.01266 D103 -0.00069 -0.00000 -0.00000 -0.00001 -0.00001 -0.00070 D104 3.13622 -0.00000 0.00000 -0.00001 -0.00001 3.13621 D105 -0.01479 -0.00000 -0.00000 -0.00001 -0.00001 -0.01480 D106 3.12350 0.00000 -0.00000 -0.00000 -0.00000 3.12350 D107 -3.13788 -0.00000 -0.00000 -0.00001 -0.00001 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00001 0.00041 D109 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00519 0.00000 -0.00000 0.00001 0.00001 0.00520 D112 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13634 D113 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D121 3.13843 0.00000 -0.00000 0.00001 0.00001 3.13844 D122 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D123 -0.00412 0.00000 -0.00000 0.00001 0.00000 -0.00412 D124 3.14072 -0.00000 -0.00000 -0.00001 -0.00001 3.14071 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000692 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-1.873737D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961221 7.972237 6.683895 2 9 0 -2.022732 10.800218 2.799976 3 9 0 2.363434 9.401843 -0.057835 4 8 0 1.083706 8.433646 4.451403 5 7 0 1.115722 11.188074 5.100683 6 7 0 2.092469 10.915250 5.988956 7 7 0 2.736641 12.567326 4.584332 8 7 0 -0.483715 7.382215 6.488664 9 7 0 3.757492 4.216860 11.984211 10 6 0 3.038491 11.767095 5.638011 11 6 0 1.518436 12.169610 4.271787 12 6 0 -0.113323 10.433255 5.104944 13 6 0 -0.057427 9.194418 4.170706 14 6 0 -1.348388 8.333609 4.370257 15 6 0 -1.349656 7.107087 3.450923 16 6 0 -1.467893 7.888913 5.800924 17 6 0 -2.181453 7.280290 8.044564 18 6 0 -0.860913 7.037306 7.767577 19 6 0 2.977436 4.699591 11.271033 20 6 0 0.126041 6.446896 8.681553 21 6 0 -0.110783 6.377671 10.061383 22 6 0 0.818219 5.804152 10.912924 23 6 0 2.015328 5.291591 10.394985 24 6 0 2.267218 5.364420 9.019338 25 6 0 1.329062 5.937257 8.175624 26 6 0 0.054320 9.652236 2.721929 27 6 0 1.172094 9.310028 1.960979 28 6 0 1.278493 9.746491 0.649484 29 6 0 0.303721 10.525327 0.045886 30 6 0 -0.815977 10.874552 0.793140 31 6 0 -0.919918 10.436957 2.102840 32 1 0 3.979929 11.816259 6.168134 33 1 0 0.898525 12.558201 3.475632 34 1 0 0.937491 8.020044 5.322184 35 1 0 -2.212705 8.960601 4.132387 36 1 0 -2.731485 7.072063 8.950912 37 1 0 -1.022180 6.792571 10.479821 38 1 0 0.629192 5.757184 11.980003 39 1 0 3.195144 4.969460 8.619725 40 1 0 1.519155 5.988772 7.109416 41 1 0 1.954149 8.706512 2.404515 42 1 0 0.422960 10.848373 -0.982104 43 1 0 -1.610956 11.481366 0.373747 44 1 0 -0.936822 11.089753 4.817293 45 1 0 -0.268725 10.108163 6.135452 46 1 0 -0.459533 6.500917 3.633368 47 1 0 -2.235754 6.493210 3.632518 48 1 0 -1.352671 7.413143 2.401886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895209 0.000000 3 F 8.708998 5.418578 0.000000 4 O 4.643097 4.240027 4.786266 0.000000 5 N 5.428594 3.910700 5.599795 2.830099 0.000000 6 N 5.889316 5.207466 6.239191 3.088694 1.348146 7 N 7.615027 5.381285 5.631099 4.453894 2.190053 8 N 2.554266 5.259062 7.419016 2.777183 4.355370 9 N 9.345443 12.692587 13.184776 9.037345 10.146908 10 C 7.175749 5.882625 6.204255 4.042414 2.078709 11 C 6.595721 4.072018 5.207704 3.765459 1.346351 12 C 4.081693 3.015524 5.818284 2.420420 1.442332 13 C 4.030120 2.884426 4.876900 1.399911 2.493150 14 C 2.843368 3.000781 5.875947 2.435503 3.841006 15 C 3.714530 3.809984 5.600386 2.946518 5.045220 16 C 1.736839 4.217728 7.161918 2.937447 4.248513 17 C 1.714132 6.318290 9.529210 4.990220 5.899879 18 C 2.541605 6.339274 8.787749 4.090027 5.314912 19 C 8.186555 11.574893 12.281344 8.002295 9.145469 20 C 3.981015 7.626374 9.492867 4.770583 6.023360 21 C 4.698410 8.714499 10.847393 6.093087 7.018036 22 C 6.072021 9.942414 11.648545 6.981115 7.928257 23 C 6.761958 10.214453 11.237295 6.787237 7.975427 24 C 6.292183 9.307633 9.935044 5.629109 7.113139 25 C 4.977241 7.986270 8.992393 4.490209 6.088666 26 C 5.254814 2.374468 3.622401 2.352803 3.023879 27 C 6.417158 3.623740 2.345917 2.641604 3.658958 28 C 7.585333 4.078362 1.340216 4.026922 4.681648 29 C 7.825681 3.615654 2.348487 4.938835 5.162320 30 C 6.908437 2.342898 3.605785 4.790585 4.731245 31 C 5.588187 1.354310 4.064526 3.680152 3.700685 32 H 7.951231 6.957641 6.870600 4.772562 3.120537 33 H 6.798651 3.475738 4.959228 4.242449 2.136636 34 H 4.129952 4.780567 5.734743 0.975040 3.180761 35 H 2.836782 2.279386 6.220427 3.353473 4.120395 36 H 2.449991 7.227412 10.608656 6.054351 6.823988 37 H 4.422730 8.720227 11.371582 6.593156 7.268163 38 H 6.770988 10.804527 12.696483 8.003115 8.778173 39 H 7.117930 9.751587 9.779458 5.816671 7.441694 40 H 4.918228 7.366563 7.983191 3.637589 5.588426 41 H 6.558439 4.511715 2.591171 2.240955 3.759046 42 H 8.859593 4.504204 2.590784 5.982516 6.131526 43 H 7.345419 2.553450 4.506269 5.759955 5.464862 44 H 4.159483 2.309242 6.124345 3.357278 2.074347 45 H 3.480302 3.831564 6.766384 2.732965 2.038050 46 H 4.210575 4.649959 5.478093 2.605036 5.157895 47 H 3.467669 4.391904 6.575057 3.931244 5.952281 48 H 4.608213 3.475591 4.880020 3.343334 5.256099 6 7 8 9 10 6 N 0.000000 7 N 2.262141 0.000000 8 N 4.400996 6.393946 0.000000 9 N 9.142419 11.204045 7.629440 0.000000 10 C 1.320515 1.357100 5.688297 9.889250 0.000000 11 C 2.202636 1.319048 5.642898 11.302261 2.083064 12 C 2.424729 3.598276 3.370566 10.047442 3.463701 13 C 3.299902 4.399365 2.973000 10.019010 4.284433 14 C 4.596146 5.887075 2.477994 10.049374 5.713208 15 C 5.726425 6.913512 3.170712 10.356320 6.764234 16 C 4.676564 6.406695 1.303201 8.889413 5.947633 17 C 5.975355 8.007097 2.305109 7.757350 7.291826 18 C 5.188874 7.325064 1.377266 6.860363 6.489323 19 C 8.204750 10.328175 6.484373 1.161955 9.037936 20 C 5.575222 7.814225 2.460770 5.391480 6.786017 21 C 6.482947 8.741724 3.729948 4.830107 7.650493 22 C 7.210582 9.458960 4.874361 3.508059 8.265047 23 C 7.144549 9.339180 5.086774 2.591491 8.099865 24 C 6.326568 8.471805 4.247757 3.511166 7.281654 25 C 5.490421 7.670493 2.867037 4.833464 6.583968 26 C 4.052496 4.377344 4.430662 11.359871 4.677761 27 C 4.432655 4.465398 5.192119 11.536456 4.800123 28 C 5.526167 5.056317 6.541498 12.852949 5.662671 29 C 6.218660 5.539526 7.211698 13.937320 6.347662 30 C 5.954596 5.464405 6.689230 13.801505 6.255105 31 C 4.940156 4.905782 5.362571 12.578127 5.471353 32 H 2.099150 2.149022 6.299810 9.572204 1.081551 33 H 3.231345 2.146619 6.146526 12.253472 3.143436 34 H 3.187597 4.945617 1.946106 8.173079 4.307475 35 H 5.079569 6.140745 3.321558 10.945203 6.141529 36 H 6.842061 8.897490 3.348332 7.711025 8.143173 37 H 6.845830 9.068259 4.070253 5.634070 8.042267 38 H 8.039868 10.272065 5.833875 3.486958 9.063367 39 H 6.594638 8.615229 4.888437 3.493194 7.424486 40 H 5.084713 7.150922 2.517639 5.649200 6.153246 41 H 4.212586 4.502197 4.937328 10.732176 4.582409 42 H 7.168501 6.268423 8.285450 14.940595 7.177115 43 H 6.750290 6.148978 7.447544 14.710410 7.029330 44 H 3.252668 3.966337 4.092019 10.983531 4.115275 45 H 2.499618 4.181589 2.757131 9.226367 3.733254 46 H 5.616747 6.922513 2.988308 9.629995 6.632300 47 H 6.621235 7.907310 3.466632 10.528606 7.723570 48 H 6.082830 6.931894 4.178252 11.320377 6.979378 11 12 13 14 15 11 C 0.000000 12 C 2.524226 0.000000 13 C 3.368283 1.552625 0.000000 14 C 4.789915 2.544340 1.564415 0.000000 15 C 5.876130 3.915060 2.558299 1.532818 0.000000 16 C 5.438822 2.965286 2.520192 1.502944 2.479462 17 C 7.199199 4.781183 4.814784 3.912033 4.671554 18 C 6.649992 4.379609 4.270387 3.668762 4.344795 19 C 10.340180 8.969300 8.934680 8.918495 9.256019 20 C 7.357598 5.361015 5.284910 4.931622 5.474762 21 C 8.349870 6.404221 6.529700 6.143799 6.764985 22 C 9.225728 7.485251 7.597247 7.341581 7.879008 23 C 9.222126 7.678046 7.633480 7.540942 7.927114 24 C 8.331298 6.832462 6.601673 6.595653 6.864831 25 C 7.356496 5.632366 5.345168 5.233742 5.555793 26 C 3.298919 2.513336 1.523496 2.534434 2.996726 27 C 3.692831 3.577493 2.531399 3.620891 3.664984 28 C 4.364650 4.718043 3.806373 4.768742 4.660652 29 C 4.694405 5.077053 4.349239 5.121843 5.100225 30 C 4.384934 4.390913 3.847882 4.419912 4.641381 31 C 3.694860 3.108576 2.562004 3.122314 3.618016 32 H 3.127290 4.449470 5.211911 6.614543 7.613410 33 H 1.081275 2.862497 3.565390 4.867869 5.896573 34 H 4.319691 2.641020 1.922217 2.495943 3.092919 35 H 4.923270 2.742624 2.168263 1.093959 2.155171 36 H 8.120408 5.739673 5.874125 4.948419 5.671027 37 H 8.596916 6.555143 6.819425 6.309356 7.043548 38 H 10.066110 8.347659 8.559857 8.273876 8.859079 39 H 8.576601 7.290589 6.944297 7.072422 7.207022 40 H 6.801095 5.141626 4.625775 4.606957 4.781764 41 H 3.958485 3.814236 2.721015 3.861341 3.816839 42 H 5.527125 6.124710 5.433027 6.173288 6.065568 43 H 5.045937 5.072048 4.696858 5.094057 5.354588 44 H 2.737144 1.091734 2.187168 2.822332 4.230724 45 H 3.304052 1.091687 2.177109 2.725918 4.169120 46 H 6.037717 4.212919 2.775855 2.166063 1.092267 47 H 6.835505 4.711338 3.511592 2.172267 1.093156 48 H 5.862062 4.238347 2.824769 2.172962 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227417 1.370981 0.000000 19 C 7.736590 6.609406 5.698424 0.000000 20 C 3.594170 2.534724 1.469017 4.229532 0.000000 21 C 4.719863 3.028193 2.501870 3.717030 1.401716 22 C 5.975372 4.405054 3.772712 2.451636 2.423065 23 C 6.323314 5.205033 4.268905 1.429538 2.799997 24 C 5.539161 4.940790 3.761735 2.452863 2.422910 25 C 4.155853 3.760934 2.484472 3.718939 1.401055 26 C 3.860913 6.241414 5.756221 10.303421 6.767309 27 C 4.871784 7.237135 6.558580 10.544785 7.379557 28 C 6.126219 8.528809 7.911005 11.881705 8.759544 29 C 6.573412 8.982494 8.552612 12.926402 9.551958 30 C 5.866594 8.207703 7.960481 12.739951 9.094976 31 C 4.524227 6.845444 6.606842 11.496195 7.764926 32 H 6.725894 7.877730 6.987873 8.814280 7.071052 33 H 5.727928 7.630056 7.210874 11.262677 8.065134 34 H 2.456066 4.205520 3.190609 7.111652 3.797184 35 H 2.118319 4.257881 4.329089 9.800716 5.699417 36 H 3.490893 1.080445 2.213714 6.603285 2.937489 37 H 4.826252 2.740850 2.728034 4.582959 2.161405 38 H 6.864624 5.070233 4.647973 2.671216 3.407145 39 H 6.181647 5.880352 4.631818 2.673884 3.406763 40 H 3.774273 4.029518 2.682783 4.594304 2.149944 41 H 4.890238 7.137749 6.282775 9.783541 6.917300 42 H 7.638271 10.049622 9.629615 13.945330 10.622966 43 H 6.510026 8.764470 8.659155 13.630725 9.868266 44 H 3.390419 5.145521 5.013209 9.889709 6.133376 45 H 2.544598 3.911534 3.527702 8.134150 4.476979 46 H 2.764348 4.799070 4.188139 8.566882 5.082321 47 H 2.690647 4.482030 4.391463 9.420262 5.574313 48 H 3.434107 5.704765 5.401271 10.235964 6.523376 21 22 23 24 25 21 C 0.000000 22 C 1.384591 0.000000 23 C 2.410645 1.401445 0.000000 24 C 2.787010 2.424588 1.400413 0.000000 25 C 2.413132 2.787738 2.411101 1.385688 0.000000 26 C 8.038509 9.082053 9.040828 7.933451 6.720776 27 C 8.709824 9.620484 9.380370 8.160119 7.072626 28 C 10.092714 11.004185 10.740757 9.499188 8.435378 29 C 10.848273 11.859456 11.722859 10.536276 9.391184 30 C 10.325674 11.436326 11.462162 10.370052 9.136692 31 C 8.970558 10.104532 10.190688 9.150214 7.885678 32 H 7.840252 8.285823 8.018554 7.258716 6.754241 33 H 9.087891 10.046737 10.095955 9.184578 8.130940 34 H 5.124088 6.015046 5.859992 4.742306 3.554357 35 H 6.800190 8.070027 8.399883 7.542183 6.167049 36 H 2.929744 4.249410 5.271400 5.282779 4.286828 37 H 1.085300 2.133452 3.389187 3.872049 3.401356 38 H 2.147946 1.084710 2.156486 3.406307 3.872408 39 H 3.871768 3.406647 2.155756 1.084772 2.148515 40 H 3.394415 3.871959 3.395175 2.144112 1.084246 41 H 8.265293 9.061293 8.689823 7.417780 6.431578 42 H 11.926049 12.926410 12.761333 11.554387 10.430918 43 H 11.052081 12.214986 12.324303 11.278453 10.012499 44 H 7.098347 8.256782 8.569977 7.791180 6.554451 45 H 5.417974 6.521517 6.823480 6.103351 4.910364 46 H 6.438648 7.423615 7.301155 6.142920 4.914151 47 H 6.771938 7.925014 8.077533 7.111171 5.801449 48 H 7.828306 8.929691 8.929391 7.816107 6.534982 26 27 28 29 30 26 C 0.000000 27 C 1.394837 0.000000 28 C 2.408840 1.386304 0.000000 29 C 2.825896 2.428704 1.386036 0.000000 30 C 2.443706 2.786397 2.383267 1.390709 0.000000 31 C 1.395778 2.380464 2.724334 2.395028 1.384776 32 H 5.654179 5.644935 6.483611 7.256923 7.264853 33 H 3.118554 3.594390 4.004648 4.031069 3.601382 34 H 3.194584 3.607879 4.993098 5.875153 5.633391 35 H 2.758107 4.036581 4.993667 5.047798 4.094463 36 H 7.295083 8.312977 9.599281 10.021826 9.202029 37 H 8.337951 9.150033 10.519233 11.160577 10.513652 38 H 10.060510 10.644167 12.029831 12.855515 12.386358 39 H 8.159483 8.201961 9.487799 10.617848 10.593141 40 H 5.900572 6.136578 7.477238 8.482397 8.319797 41 H 2.145809 1.082851 2.149001 3.405162 3.869176 42 H 3.909795 3.404327 2.146662 1.084131 2.164981 43 H 3.410691 3.870321 3.381529 2.165062 1.084484 44 H 2.727520 3.971584 4.907403 4.962242 4.031714 45 H 3.458955 4.487673 5.711440 6.130622 5.424678 46 H 3.320479 3.653793 4.738993 5.445040 5.227105 47 H 4.006627 4.726726 5.642008 5.964129 5.410544 48 H 2.663755 3.188575 3.929179 4.240290 3.854537 31 32 33 34 35 31 C 0.000000 32 H 6.514414 0.000000 33 H 3.113032 4.158738 0.000000 34 H 4.433465 4.937945 4.899606 0.000000 35 H 2.823117 7.116725 4.801438 3.496284 0.000000 36 H 7.842218 8.677230 8.558818 5.246687 5.201335 37 H 9.135963 8.297541 9.273094 5.652276 6.812314 38 H 11.038948 9.039782 10.892691 7.038618 8.939985 39 H 9.449712 7.314700 9.451198 5.027608 8.081475 40 H 7.127498 6.395391 7.533058 2.767417 5.623277 41 H 3.368339 5.285749 4.134869 3.165062 4.518051 42 H 3.389610 8.044547 4.798029 6.928797 6.055447 43 H 2.134967 8.058850 4.132645 6.554567 4.565494 44 H 2.791896 5.150440 2.706454 3.631952 2.574929 45 H 4.098063 4.579271 3.799974 2.544917 3.017984 46 H 4.248162 7.374736 6.209661 2.666744 3.061483 47 H 4.429953 8.567317 6.828794 3.905852 2.517622 48 H 3.069227 7.874559 5.717730 3.760494 2.475666 36 37 38 39 40 36 H 0.000000 37 H 2.310282 0.000000 38 H 4.711523 2.459594 0.000000 39 H 6.297266 4.956764 4.300708 0.000000 40 H 4.757370 4.296988 4.956641 2.475676 0.000000 41 H 8.214737 8.816591 10.106632 7.357612 5.450818 42 H 11.084937 12.243924 13.927633 11.594901 9.502108 43 H 9.709032 11.156352 13.133534 11.554206 9.237717 44 H 6.037338 7.108958 9.066042 8.305999 6.107835 45 H 4.817665 5.516737 7.341393 6.676546 4.595052 46 H 5.810701 6.875722 8.450135 6.369128 4.032419 47 H 5.372721 6.960455 8.856080 7.529190 5.142238 48 H 6.701284 8.108475 9.920197 8.081815 5.695354 41 42 43 44 45 41 H 0.000000 42 H 4.289673 0.000000 43 H 4.953162 2.525040 0.000000 44 H 4.456349 5.961566 4.511420 0.000000 45 H 4.563517 7.189294 6.073262 1.774096 0.000000 46 H 3.492934 6.401699 6.062655 4.763076 4.394207 47 H 4.895098 6.879748 5.990965 4.921292 4.816821 48 H 3.550756 5.138585 4.553076 4.418663 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773809 1.772165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312791 0.0724240 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0459585017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000121 -0.000027 0.000042 Rot= 1.000000 0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2792 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3049 2473. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 5 cycles NFock= 5 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 -0.000000286 -0.000003347 -0.000001830 2 9 -0.000002212 0.000000415 0.000000635 3 9 -0.000002423 0.000002294 0.000002738 4 8 -0.000001040 0.000003153 -0.000000627 5 7 -0.000001975 -0.000005847 0.000005700 6 7 -0.000002253 -0.000000209 -0.000002284 7 7 -0.000002888 -0.000002260 0.000001415 8 7 0.000000885 -0.000001694 -0.000000588 9 7 0.000001543 0.000003006 0.000000112 10 6 0.000000765 0.000005063 0.000001350 11 6 0.000000728 0.000004530 -0.000001381 12 6 0.000002196 0.000006788 0.000000123 13 6 0.000000792 -0.000008791 0.000004677 14 6 0.000004389 0.000003681 -0.000000588 15 6 -0.000003326 -0.000001442 -0.000001452 16 6 -0.000003649 0.000001322 0.000000342 17 6 0.000000969 -0.000000100 0.000000657 18 6 -0.000000526 -0.000001582 -0.000000163 19 6 -0.000004798 -0.000005136 -0.000000493 20 6 -0.000000742 0.000000042 -0.000002229 21 6 0.000000056 -0.000002399 0.000002531 22 6 -0.000003987 0.000001641 -0.000000759 23 6 0.000005049 0.000000370 0.000000594 24 6 -0.000001493 0.000001300 -0.000000926 25 6 0.000002047 -0.000000670 -0.000000809 26 6 0.000001637 0.000000211 -0.000002409 27 6 -0.000000815 0.000000148 0.000001998 28 6 0.000005339 0.000000606 -0.000005090 29 6 0.000000325 0.000000332 0.000001328 30 6 -0.000000261 0.000000372 0.000001921 31 6 0.000001751 -0.000000059 -0.000004120 32 1 -0.000001254 0.000000539 0.000001625 33 1 0.000000183 0.000000313 0.000000736 34 1 -0.000001129 0.000001733 -0.000001974 35 1 0.000000938 0.000000282 -0.000000666 36 1 -0.000000810 -0.000000847 -0.000001049 37 1 -0.000000395 -0.000001182 -0.000000411 38 1 -0.000000612 -0.000000856 0.000000252 39 1 0.000001092 0.000000365 -0.000000056 40 1 0.000000800 -0.000000348 0.000000481 41 1 0.000000388 0.000001045 0.000001633 42 1 0.000001293 0.000000862 0.000000229 43 1 0.000000044 0.000000169 0.000000319 44 1 -0.000001224 -0.000001282 0.000001047 45 1 -0.000001350 -0.000001629 -0.000000686 46 1 0.000002652 0.000000216 0.000000121 47 1 0.000002369 -0.000000328 -0.000000953 48 1 0.000001216 -0.000000793 -0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008791 RMS 0.000002209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005941 RMS 0.000001052 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.22D-09 DEPred=-1.87D-09 R= 6.52D-01 Trust test= 6.52D-01 RLast= 4.63D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00304 0.00343 0.00404 0.00767 Eigenvalues --- 0.00963 0.01145 0.01327 0.01602 0.01624 Eigenvalues --- 0.01801 0.01875 0.02017 0.02064 0.02079 Eigenvalues --- 0.02139 0.02147 0.02180 0.02183 0.02185 Eigenvalues --- 0.02191 0.02212 0.02216 0.02218 0.02236 Eigenvalues --- 0.02245 0.02260 0.02269 0.02271 0.02327 Eigenvalues --- 0.02366 0.02486 0.02521 0.02878 0.03470 Eigenvalues --- 0.04445 0.04685 0.04887 0.05223 0.05499 Eigenvalues --- 0.05570 0.05662 0.05903 0.05975 0.06809 Eigenvalues --- 0.07220 0.08197 0.08331 0.09726 0.12687 Eigenvalues --- 0.15327 0.15698 0.15880 0.15938 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16005 Eigenvalues --- 0.16012 0.16023 0.16330 0.16573 0.18295 Eigenvalues --- 0.19108 0.19209 0.20535 0.22027 0.22260 Eigenvalues --- 0.22487 0.22877 0.23244 0.23497 0.23636 Eigenvalues --- 0.23998 0.24344 0.24625 0.24833 0.24978 Eigenvalues --- 0.24998 0.25071 0.25146 0.25799 0.26625 Eigenvalues --- 0.27526 0.28015 0.29194 0.30295 0.31046 Eigenvalues --- 0.31950 0.33283 0.34050 0.34465 0.34529 Eigenvalues --- 0.34536 0.34654 0.34775 0.34977 0.35340 Eigenvalues --- 0.35419 0.35453 0.35480 0.35492 0.35555 Eigenvalues --- 0.35662 0.35873 0.35937 0.35987 0.36315 Eigenvalues --- 0.39150 0.39251 0.41184 0.41742 0.42450 Eigenvalues --- 0.43083 0.43705 0.45533 0.46542 0.46736 Eigenvalues --- 0.46888 0.46991 0.47070 0.47662 0.47715 Eigenvalues --- 0.48075 0.48137 0.50718 0.51533 0.52585 Eigenvalues --- 0.53809 0.54476 0.55355 0.56903 0.60171 Eigenvalues --- 0.64013 0.66096 1.26672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.02655015D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88258997D-03 Quartic linear search produced a step of -0.26177. Iteration 1 RMS(Cart)= 0.00006241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.64545 -0.00001 -0.00000 -0.00000 -0.00001 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 0.00000 1.84256 R7 2.54763 -0.00000 -0.00000 -0.00000 -0.00000 2.54762 R8 2.54423 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72561 -0.00000 0.00000 -0.00001 -0.00001 2.72560 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.56455 -0.00000 0.00000 -0.00000 -0.00000 2.56455 R12 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R13 2.46269 0.00000 0.00000 -0.00000 0.00000 2.46269 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R18 2.93404 0.00000 0.00000 -0.00000 0.00000 2.93404 R19 2.06308 -0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95632 -0.00000 0.00000 -0.00001 -0.00001 2.95630 R22 2.87899 0.00000 0.00000 -0.00000 0.00000 2.87899 R23 2.89661 0.00000 0.00000 0.00000 0.00000 2.89661 R24 2.84015 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64886 0.00000 0.00000 0.00000 0.00000 2.64886 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 -0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 -0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61685 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86226 -0.00000 -0.00000 -0.00002 -0.00002 1.86224 A3 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A4 2.10542 0.00000 0.00000 0.00000 0.00001 2.10543 A5 2.26299 -0.00000 0.00000 -0.00001 -0.00001 2.26299 A6 1.78584 0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78400 0.00000 0.00000 -0.00000 0.00000 1.78400 A8 1.96123 0.00000 -0.00000 0.00001 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 0.00000 0.00000 2.01239 A10 2.12076 -0.00000 0.00000 -0.00000 -0.00000 2.12076 A11 2.15001 0.00000 0.00000 -0.00000 0.00000 2.15001 A12 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A13 2.14579 0.00000 -0.00000 0.00001 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00001 -0.00000 2.20879 A15 1.96612 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90422 0.00000 0.00000 0.00000 0.00000 1.90423 A17 1.85452 0.00000 -0.00000 0.00000 0.00000 1.85452 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91295 -0.00000 -0.00000 -0.00000 -0.00001 1.91294 A20 1.89696 -0.00000 -0.00000 -0.00000 -0.00000 1.89696 A21 1.92017 -0.00000 -0.00000 0.00001 0.00000 1.92017 A22 1.92630 0.00000 -0.00000 0.00001 0.00001 1.92631 A23 1.86941 -0.00000 0.00000 -0.00001 -0.00001 1.86940 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 0.00000 1.91248 A26 1.92536 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 -0.00000 0.00000 0.00000 1.94386 A28 1.92820 0.00000 -0.00000 0.00001 0.00001 1.92821 A29 1.88481 -0.00000 0.00000 -0.00001 -0.00000 1.88480 A30 1.91145 -0.00000 0.00000 -0.00001 -0.00001 1.91144 A31 1.90450 0.00000 -0.00000 0.00001 0.00001 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92113 -0.00000 0.00000 -0.00001 -0.00001 1.92112 A34 1.92878 0.00000 -0.00000 0.00001 0.00001 1.92879 A35 1.93014 0.00000 -0.00000 0.00001 0.00001 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 -0.00000 -0.00000 -0.00000 -0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00001 0.00001 2.13899 A41 2.16198 -0.00000 -0.00000 -0.00001 -0.00001 2.16198 A42 1.92766 0.00000 -0.00000 0.00000 0.00000 1.92766 A43 2.10843 -0.00000 0.00000 -0.00001 -0.00000 2.10842 A44 2.24679 0.00000 -0.00000 0.00000 0.00000 2.24679 A45 1.98999 -0.00000 0.00000 -0.00001 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20515 0.00000 -0.00000 0.00001 0.00000 2.20516 A48 2.11623 -0.00000 -0.00000 -0.00000 -0.00000 2.11623 A49 2.09256 0.00000 -0.00000 0.00000 0.00000 2.09256 A50 2.07439 -0.00000 0.00000 -0.00000 -0.00000 2.07439 A51 2.10890 0.00000 -0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 -0.00000 0.00000 0.00000 2.09732 A53 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A54 2.09132 -0.00000 -0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 -0.00000 -0.00000 0.00000 0.00000 2.09425 A58 2.09724 0.00000 -0.00000 0.00000 0.00000 2.09724 A59 2.09170 -0.00000 0.00000 -0.00001 -0.00000 2.09169 A60 2.09189 0.00000 -0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 -0.00000 0.00000 -0.00000 2.10812 A64 2.08100 0.00000 -0.00000 0.00000 0.00000 2.08101 A65 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09884 -0.00000 -0.00000 -0.00000 -0.00000 2.09884 A67 2.14069 0.00000 0.00000 -0.00000 0.00000 2.14069 A68 2.04351 0.00000 -0.00000 0.00000 0.00000 2.04351 A69 2.09482 0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08523 -0.00000 -0.00000 -0.00000 -0.00001 2.08522 A71 2.10312 0.00000 -0.00000 0.00001 0.00001 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 -0.00000 0.00000 2.07601 A74 2.13521 -0.00000 -0.00000 -0.00000 -0.00000 2.13521 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 -0.00000 0.00000 0.00000 2.12142 A78 2.08205 -0.00000 -0.00000 0.00000 -0.00000 2.08205 A79 2.12106 0.00000 -0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05241 -0.00000 -0.00000 0.00000 0.00000 2.05241 A83 2.14691 0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14009 0.00000 0.00001 0.00001 0.00003 3.14011 A85 3.14383 -0.00001 -0.00006 -0.00005 -0.00011 3.14373 D1 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D2 3.11798 0.00000 0.00000 -0.00001 -0.00001 3.11797 D3 0.00714 -0.00000 -0.00000 -0.00002 -0.00002 0.00712 D4 -3.11001 -0.00000 0.00000 -0.00001 -0.00001 -3.11002 D5 1.22779 -0.00000 0.00000 0.00001 0.00001 1.22780 D6 -0.88149 -0.00000 0.00001 0.00000 0.00001 -0.88148 D7 -2.97793 0.00000 0.00001 0.00001 0.00001 -2.97792 D8 0.00386 0.00000 -0.00000 0.00003 0.00002 0.00388 D9 3.10634 0.00000 0.00001 0.00001 0.00002 3.10636 D10 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-0.00000 -0.00029 D118 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14089 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 -0.00000 0.00001 0.00001 3.13844 D122 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D123 -0.00412 0.00000 -0.00000 0.00001 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-8.891037D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961260 7.972185 6.683891 2 9 0 -2.022731 10.800225 2.799963 3 9 0 2.363431 9.401781 -0.057821 4 8 0 1.083685 8.433643 4.451410 5 7 0 1.115745 11.188065 5.100690 6 7 0 2.092472 10.915244 5.988984 7 7 0 2.736701 12.567269 4.584327 8 7 0 -0.483735 7.382251 6.488671 9 7 0 3.757576 4.216955 11.984173 10 6 0 3.038507 11.767080 5.638048 11 6 0 1.518493 12.169572 4.271774 12 6 0 -0.113313 10.433275 5.104944 13 6 0 -0.057437 9.194428 4.170716 14 6 0 -1.348411 8.333651 4.370272 15 6 0 -1.349711 7.107129 3.450935 16 6 0 -1.467919 7.888941 5.800935 17 6 0 -2.181476 7.280249 8.044557 18 6 0 -0.860928 7.037303 7.767576 19 6 0 2.977455 4.699604 11.271011 20 6 0 0.126037 6.446901 8.681544 21 6 0 -0.110819 6.377588 10.061365 22 6 0 0.818190 5.804076 10.912900 23 6 0 2.015342 5.291606 10.394969 24 6 0 2.267265 5.364527 9.019333 25 6 0 1.329102 5.937356 8.175623 26 6 0 0.054316 9.652230 2.721933 27 6 0 1.172089 9.310003 1.960993 28 6 0 1.278495 9.746449 0.649491 29 6 0 0.303732 10.525288 0.045884 30 6 0 -0.815965 10.874533 0.793132 31 6 0 -0.919914 10.436953 2.102833 32 1 0 3.979936 11.816241 6.168189 33 1 0 0.898612 12.558148 3.475588 34 1 0 0.937451 8.020047 5.322190 35 1 0 -2.212713 8.960669 4.132409 36 1 0 -2.731510 7.071996 8.950898 37 1 0 -1.022250 6.792415 10.479802 38 1 0 0.629137 5.757038 11.979973 39 1 0 3.195226 4.969641 8.619726 40 1 0 1.519225 5.988934 7.109423 41 1 0 1.954136 8.706489 2.404546 42 1 0 0.422978 10.848320 -0.982110 43 1 0 -1.610939 11.481349 0.373732 44 1 0 -0.936799 11.089785 4.817282 45 1 0 -0.268734 10.108188 6.135451 46 1 0 -0.459570 6.500973 3.633350 47 1 0 -2.235791 6.493238 3.632566 48 1 0 -1.352766 7.413177 2.401896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895257 0.000000 3 F 8.709004 5.418578 0.000000 4 O 4.643112 4.240025 4.786252 0.000000 5 N 5.428662 3.910729 5.599801 2.830094 0.000000 6 N 5.889371 5.207493 6.239219 3.088710 1.348144 7 N 7.615098 5.381319 5.631092 4.453874 2.190053 8 N 2.554264 5.259052 7.418991 2.777168 4.355347 9 N 9.345454 12.692561 13.184676 9.037293 10.146821 10 C 7.175808 5.882658 6.204297 4.042431 2.078708 11 C 6.595798 4.072051 5.207685 3.765434 1.346352 12 C 4.081769 3.015538 5.818281 2.420421 1.442328 13 C 4.030151 2.884429 4.876897 1.399908 2.493150 14 C 2.843373 3.000761 5.875941 2.435503 3.840997 15 C 3.714487 3.809945 5.600377 2.946524 5.045216 16 C 1.736838 4.217728 7.161910 2.937448 4.248515 17 C 1.714133 6.318323 9.529198 4.990220 5.899919 18 C 2.541608 6.339287 8.787724 4.090018 5.314917 19 C 8.186562 11.574891 12.281284 8.002273 9.145433 20 C 3.981019 7.626378 9.492826 4.770563 6.023344 21 C 4.698413 8.714533 10.847377 6.093094 7.018080 22 C 6.072023 9.942439 11.648519 6.981115 7.928283 23 C 6.761966 10.214453 11.237239 6.787214 7.975393 24 C 6.292189 9.307602 9.934959 5.629055 7.113041 25 C 4.977248 7.986238 8.992312 4.490149 6.088570 26 C 5.254841 2.374469 3.622399 2.352795 3.023889 27 C 6.417172 3.623742 2.345918 2.641590 3.658961 28 C 7.585349 4.078366 1.340214 4.026909 4.681658 29 C 7.825704 3.615656 2.348485 4.938822 5.162335 30 C 6.908470 2.342899 3.605784 4.790576 4.731265 31 C 5.588225 1.354312 4.064526 3.680146 3.700706 32 H 7.951283 6.957675 6.870655 4.772585 3.120536 33 H 6.798740 3.475774 4.959167 4.242407 2.136640 34 H 4.129947 4.780554 5.734731 0.975041 3.180753 35 H 2.836808 2.279358 6.220427 3.353470 4.120376 36 H 2.449989 7.227452 10.608645 6.054353 6.824038 37 H 4.422733 8.720289 11.371593 6.593186 7.268260 38 H 6.770991 10.804570 12.696473 8.003130 8.778233 39 H 7.117938 9.751535 9.779344 5.816595 7.441549 40 H 4.918242 7.366507 7.983082 3.637489 5.588270 41 H 6.558438 4.511713 2.591179 2.240933 3.759031 42 H 8.859615 4.504206 2.590781 5.982502 6.131542 43 H 7.345455 2.553448 4.506269 5.759946 5.464885 44 H 4.159579 2.309258 6.124338 3.357277 2.074347 45 H 3.480371 3.831567 6.766382 2.732972 2.038050 46 H 4.210548 4.649900 5.478026 2.605009 5.157862 47 H 3.467588 4.391897 6.575061 3.931233 5.952275 48 H 4.608169 3.475544 4.880048 3.343374 5.256122 6 7 8 9 10 6 N 0.000000 7 N 2.262141 0.000000 8 N 4.400974 6.393915 0.000000 9 N 9.142315 11.203912 7.629440 0.000000 10 C 1.320516 1.357099 5.688276 9.889123 0.000000 11 C 2.202636 1.319046 5.642871 11.302155 2.083063 12 C 2.424729 3.598271 3.370558 10.047398 3.463698 13 C 3.299911 4.399356 2.972984 10.018966 4.284445 14 C 4.596143 5.887061 2.477992 10.049367 5.713208 15 C 5.726435 6.913499 3.170717 10.356333 6.764249 16 C 4.676565 6.406693 1.303202 8.889416 5.947636 17 C 5.975383 8.007136 2.305105 7.757363 7.291856 18 C 5.188872 7.325062 1.377266 6.860367 6.489321 19 C 8.204705 10.328110 6.484382 1.161954 9.037877 20 C 5.575198 7.814196 2.460771 5.391483 6.785990 21 C 6.482986 8.741766 3.729954 4.830115 7.650531 22 C 7.210602 9.458980 4.874367 3.508071 8.265065 23 C 7.144505 9.339122 5.086782 2.591490 8.099810 24 C 6.326455 8.471668 4.247760 3.511157 7.281524 25 C 5.490309 7.670365 2.867038 4.833458 6.583847 26 C 4.052519 4.377346 4.430646 11.359817 4.677790 27 C 4.432677 4.465387 5.192095 11.536378 4.800155 28 C 5.526195 5.056316 6.541476 12.852866 5.662711 29 C 6.218689 5.539539 7.211677 13.937246 6.347704 30 C 5.954624 5.464426 6.689214 13.801450 6.255143 31 C 4.940182 4.905802 5.362558 12.578083 5.471387 32 H 2.099149 2.149022 6.299788 9.572056 1.081551 33 H 3.231346 2.146615 6.146500 12.253374 3.143433 34 H 3.187609 4.945601 1.946081 8.173043 4.307489 35 H 5.079553 6.140724 3.321557 10.945199 6.141515 36 H 6.842097 8.897545 3.348330 7.711048 8.143211 37 H 6.845923 9.068367 4.070262 5.634080 8.042364 38 H 8.039924 10.272130 5.833883 3.486976 9.063425 39 H 6.594472 8.615025 4.888439 3.493176 7.424294 40 H 5.084537 7.150724 2.517640 5.649187 6.153059 41 H 4.212592 4.502164 4.937297 10.732081 4.582424 42 H 7.168531 6.268438 8.285429 14.940516 7.177158 43 H 6.750318 6.149009 7.447529 14.710361 7.029369 44 H 3.252666 3.966337 4.092019 10.983500 4.115270 45 H 2.499618 4.181591 2.757122 9.226339 3.733253 46 H 5.616736 6.922460 2.988326 9.630021 6.632288 47 H 6.621231 7.907299 3.466609 10.528592 7.723573 48 H 6.082873 6.931912 4.178266 11.320401 6.979429 11 12 13 14 15 11 C 0.000000 12 C 2.524221 0.000000 13 C 3.368271 1.552625 0.000000 14 C 4.789899 2.544333 1.564409 0.000000 15 C 5.876113 3.915057 2.558295 1.532820 0.000000 16 C 5.438823 2.965299 2.520193 1.502946 2.479456 17 C 7.199246 4.781233 4.814797 3.912036 4.671527 18 C 6.649998 4.379630 4.270386 3.668765 4.344786 19 C 10.340132 8.969293 8.934663 8.918499 9.256032 20 C 7.357579 5.361020 5.284897 4.931622 5.474760 21 C 8.349917 6.404273 6.529716 6.143807 6.764973 22 C 9.225754 7.485288 7.597254 7.341587 7.879001 23 C 9.222082 7.678040 7.633463 7.540945 7.927125 24 C 8.331184 6.832408 6.601627 6.595649 6.864854 25 C 7.356387 5.632310 5.345118 5.233737 5.555814 26 C 3.298913 2.513339 1.523497 2.534426 2.996711 27 C 3.692810 3.577489 2.531396 3.620885 3.664977 28 C 4.364638 4.718043 3.806372 4.768736 4.660640 29 C 4.694407 5.077055 4.349238 5.121833 5.100202 30 C 4.384948 4.390917 3.847881 4.419899 4.641351 31 C 3.694874 3.108583 2.562006 3.122301 3.617988 32 H 3.127288 4.449468 5.211926 6.614546 7.613431 33 H 1.081275 2.862495 3.565367 4.867848 5.896539 34 H 4.319669 2.641016 1.922203 2.495929 3.092915 35 H 4.923249 2.742604 2.168255 1.093960 2.155178 36 H 8.120469 5.739731 5.874141 4.948421 5.670995 37 H 8.597024 6.555237 6.819465 6.309371 7.043525 38 H 10.066175 8.347721 8.559879 8.273886 8.859067 39 H 8.576429 7.290502 6.944230 7.072415 7.207059 40 H 6.800922 5.141525 4.625695 4.606950 4.781808 41 H 3.958443 3.814221 2.721004 3.861334 3.816843 42 H 5.527129 6.124712 5.433025 6.173278 6.065544 43 H 5.045962 5.072053 4.696857 5.094041 5.354552 44 H 2.737148 1.091735 2.187168 2.822325 4.230715 45 H 3.304055 1.091688 2.177106 2.725902 4.169111 46 H 6.037659 4.212894 2.775819 2.166056 1.092268 47 H 6.835495 4.711337 3.511589 2.172273 1.093156 48 H 5.862070 4.238361 2.824793 2.172969 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227421 1.370981 0.000000 19 C 7.736599 6.609410 5.698428 0.000000 20 C 3.594174 2.534727 1.469018 4.229536 0.000000 21 C 4.719870 3.028189 2.501870 3.717030 1.401717 22 C 5.975379 4.405051 3.772712 2.451638 2.423067 23 C 6.323323 5.205038 4.268909 1.429537 2.800001 24 C 5.539166 4.940797 3.761737 2.452865 2.422910 25 C 4.155858 3.760944 2.484475 3.718942 1.401056 26 C 3.860912 6.241425 5.756217 10.303397 6.767292 27 C 4.871778 7.237130 6.558562 10.544741 7.379525 28 C 6.126214 8.528807 7.910989 11.881658 8.759512 29 C 6.573408 8.982500 8.552602 12.926363 9.551934 30 C 5.866592 8.207720 7.960479 12.739927 9.094963 31 C 4.524227 6.845466 6.606846 11.496180 7.764919 32 H 6.725896 7.877752 6.987865 8.814209 7.071018 33 H 5.727931 7.630113 7.210886 11.262634 8.065122 34 H 2.456052 4.205506 3.190590 7.111641 3.797162 35 H 2.118325 4.257898 4.329099 9.800723 5.699422 36 H 3.490892 1.080445 2.213714 6.603292 2.937495 37 H 4.826261 2.740841 2.728034 4.582958 2.161406 38 H 6.864631 5.070228 4.647974 2.671216 3.407147 39 H 6.181652 5.880362 4.631821 2.673885 3.406763 40 H 3.774281 4.029536 2.682792 4.594303 2.149946 41 H 4.890225 7.137729 6.282743 9.783481 6.917253 42 H 7.638266 10.049628 9.629603 13.945287 10.622940 43 H 6.510022 8.764492 8.659157 13.630706 9.868257 44 H 3.390437 5.145589 5.013243 9.889713 6.133394 45 H 2.544602 3.911586 3.527727 8.134156 4.476992 46 H 2.764353 4.799060 4.188145 8.566909 5.082334 47 H 2.690620 4.481964 4.391419 9.420239 5.574276 48 H 3.434105 5.704740 5.401269 10.235991 6.523383 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410645 1.401446 0.000000 24 C 2.787007 2.424586 1.400413 0.000000 25 C 2.413131 2.787738 2.411103 1.385688 0.000000 26 C 8.038521 9.082056 9.040805 7.933397 6.720722 27 C 8.709819 9.620469 9.380328 8.160047 7.072555 28 C 10.092710 11.004170 10.740713 9.499114 8.435307 29 C 10.848278 11.859450 11.722824 10.536209 9.391121 30 C 10.325691 11.436333 11.462140 10.369998 9.136641 31 C 8.970580 10.104546 10.190674 9.150169 7.885634 32 H 7.840284 8.285834 8.018489 7.258573 6.754110 33 H 9.087944 10.046769 10.095917 9.184471 8.130839 34 H 5.124092 6.015047 5.859977 4.742263 3.554303 35 H 6.800205 8.070039 8.399889 7.542180 6.167046 36 H 2.929737 4.249406 5.271408 5.282792 4.286844 37 H 1.085300 2.133449 3.389187 3.872046 3.401356 38 H 2.147946 1.084711 2.156485 3.406305 3.872408 39 H 3.871766 3.406645 2.155754 1.084773 2.148515 40 H 3.394416 3.871958 3.395175 2.144109 1.084246 41 H 8.265270 9.061262 8.689766 7.417693 6.431492 42 H 11.926052 12.926401 12.761294 11.554317 10.430853 43 H 11.052103 12.214998 12.324287 11.278405 10.012453 44 H 7.098412 8.256832 8.569983 7.791139 6.554410 45 H 5.418036 6.521564 6.823486 6.103309 4.910318 46 H 6.438651 7.423624 7.301182 6.142959 4.914189 47 H 6.771878 7.924961 8.077509 7.111171 5.801450 48 H 7.828304 8.929695 8.929414 7.816142 6.535012 26 27 28 29 30 26 C 0.000000 27 C 1.394836 0.000000 28 C 2.408840 1.386306 0.000000 29 C 2.825894 2.428704 1.386035 0.000000 30 C 2.443704 2.786398 2.383269 1.390710 0.000000 31 C 1.395779 2.380465 2.724336 2.395027 1.384774 32 H 5.654212 5.644974 6.483660 7.256972 7.264896 33 H 3.118523 3.594334 4.004596 4.031039 3.601376 34 H 3.194571 3.607865 4.993085 5.875137 5.633376 35 H 2.758101 4.036579 4.993666 5.047793 4.094454 36 H 7.295097 8.312974 9.599281 10.021836 9.202051 37 H 8.337990 9.150054 10.519257 11.160610 10.513697 38 H 10.060529 10.644168 12.029833 12.855527 12.386383 39 H 8.159407 8.201863 9.487697 10.617754 10.593063 40 H 5.900489 6.136476 7.477138 8.482306 8.319719 41 H 2.145805 1.082851 2.149006 3.405165 3.869177 42 H 3.909792 3.404326 2.146660 1.084131 2.164982 43 H 3.410689 3.870322 3.381531 2.165065 1.084484 44 H 2.727519 3.971577 4.907399 4.962239 4.031714 45 H 3.458954 4.487669 5.711439 6.130622 5.424677 46 H 3.320419 3.653729 4.738924 5.444966 5.227034 47 H 4.006629 4.726729 5.642014 5.964134 5.410549 48 H 2.663768 3.188610 3.929200 4.240284 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.514451 0.000000 33 H 3.113030 4.158735 0.000000 34 H 4.433452 4.937967 4.899572 0.000000 35 H 2.823105 7.116712 4.801418 3.496267 0.000000 36 H 7.842245 8.677260 8.558894 5.246674 5.201353 37 H 9.136013 8.297632 9.273209 5.652298 6.812337 38 H 11.038979 9.039835 10.892762 7.038632 8.940002 39 H 9.449644 7.314488 9.451033 5.027551 8.081468 40 H 7.127427 6.395195 7.532893 2.767324 5.623272 41 H 3.368338 5.285776 4.134796 3.165043 4.518047 42 H 3.389610 8.044600 4.798001 6.928781 6.055443 43 H 2.134964 8.058894 4.132658 6.554552 4.565481 44 H 2.791900 5.150434 2.706467 3.631946 2.574906 45 H 4.098064 4.579270 3.799983 2.544917 3.017952 46 H 4.248098 7.374733 6.209582 2.666727 3.061482 47 H 4.429955 8.567321 6.828781 3.905821 2.517656 48 H 3.069205 7.874620 5.717713 3.760519 2.475665 36 37 38 39 40 36 H 0.000000 37 H 2.310257 0.000000 38 H 4.711514 2.459592 0.000000 39 H 6.297283 4.956762 4.300706 0.000000 40 H 4.757395 4.296991 4.956641 2.475672 0.000000 41 H 8.214716 8.816593 10.106616 7.357499 5.450699 42 H 11.084947 12.243957 13.927643 11.594803 9.502015 43 H 9.709060 11.156403 13.133564 11.554133 9.237645 44 H 6.037416 7.109067 9.066117 8.305924 6.107753 45 H 4.817724 5.516840 7.341465 6.676474 4.594961 46 H 5.810687 6.875715 8.450138 6.369180 4.032480 47 H 5.372648 6.960376 8.856015 7.529213 5.142276 48 H 6.701251 8.108462 9.920197 8.081863 5.695403 41 42 43 44 45 41 H 0.000000 42 H 4.289676 0.000000 43 H 4.953163 2.525045 0.000000 44 H 4.456333 5.961564 4.511422 0.000000 45 H 4.563503 7.189293 6.073261 1.774095 0.000000 46 H 3.492884 6.401624 6.062583 4.763049 4.394192 47 H 4.895100 6.879754 5.990968 4.921298 4.816804 48 H 3.550812 5.138576 4.553035 4.418661 4.730501 46 47 48 46 H 0.000000 47 H 1.776238 0.000000 48 H 1.773808 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312767 0.0724246 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0468670695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000003 -0.000023 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3110 1727. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 -0.000001571 -0.000000570 2 9 -0.000001180 0.000000712 0.000000112 3 9 -0.000000882 0.000001930 0.000001907 4 8 -0.000001237 0.000001858 0.000002459 5 7 -0.000000897 -0.000004380 0.000002792 6 7 -0.000003277 0.000003428 0.000000638 7 7 -0.000003170 0.000001511 0.000004040 8 7 0.000001683 -0.000000760 -0.000000453 9 7 -0.000000066 -0.000000877 0.000001177 10 6 0.000003256 -0.000000257 -0.000001081 11 6 0.000000212 0.000002586 -0.000002137 12 6 0.000000503 0.000004438 0.000000750 13 6 0.000000811 -0.000005819 0.000001270 14 6 0.000001376 0.000001819 -0.000000208 15 6 -0.000001154 -0.000001313 -0.000001553 16 6 -0.000002327 -0.000000668 -0.000000323 17 6 0.000000192 -0.000001356 0.000000147 18 6 -0.000000764 -0.000000712 -0.000000917 19 6 -0.000001112 0.000002107 -0.000002313 20 6 -0.000000843 -0.000000051 -0.000001633 21 6 -0.000000303 -0.000001336 0.000001958 22 6 -0.000002866 0.000000470 0.000000082 23 6 0.000001744 -0.000001815 0.000000821 24 6 0.000000066 0.000000026 -0.000000577 25 6 0.000001431 -0.000000153 -0.000000610 26 6 0.000000389 0.000001238 -0.000001722 27 6 -0.000000350 0.000000865 0.000000981 28 6 0.000003885 0.000000504 -0.000003198 29 6 -0.000000239 0.000000748 0.000001614 30 6 -0.000000178 0.000000584 0.000000539 31 6 0.000001567 -0.000000874 -0.000002760 32 1 -0.000001261 0.000000716 0.000001648 33 1 -0.000000372 0.000000143 0.000000957 34 1 0.000000592 0.000000952 -0.000001645 35 1 0.000001155 -0.000000854 -0.000000203 36 1 -0.000000917 -0.000001045 -0.000000959 37 1 -0.000000431 -0.000001298 -0.000000508 38 1 -0.000000864 -0.000000825 -0.000000234 39 1 0.000000552 0.000000415 -0.000000110 40 1 0.000000647 -0.000000142 0.000000268 41 1 0.000000473 0.000000859 0.000000863 42 1 0.000001111 0.000000967 0.000000095 43 1 0.000000353 0.000000152 0.000000028 44 1 -0.000000788 -0.000001209 0.000000962 45 1 -0.000001096 -0.000001088 -0.000000780 46 1 0.000001728 -0.000000030 -0.000000158 47 1 0.000001800 -0.000000207 -0.000000861 48 1 0.000000980 -0.000000387 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005819 RMS 0.000001519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003934 RMS 0.000000705 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= -8.98D-10 DEPred=-8.89D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.85D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00244 0.00318 0.00369 0.00766 Eigenvalues --- 0.00967 0.01149 0.01306 0.01597 0.01622 Eigenvalues --- 0.01802 0.01875 0.02022 0.02065 0.02078 Eigenvalues --- 0.02139 0.02148 0.02181 0.02183 0.02185 Eigenvalues --- 0.02191 0.02212 0.02214 0.02218 0.02237 Eigenvalues --- 0.02243 0.02264 0.02268 0.02273 0.02327 Eigenvalues --- 0.02367 0.02488 0.02522 0.03178 0.04308 Eigenvalues --- 0.04609 0.04740 0.05203 0.05484 0.05536 Eigenvalues --- 0.05639 0.05878 0.05988 0.06534 0.06962 Eigenvalues --- 0.07198 0.08211 0.08299 0.09635 0.12629 Eigenvalues --- 0.15051 0.15530 0.15855 0.15936 0.15994 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16006 Eigenvalues --- 0.16021 0.16056 0.16169 0.16645 0.18500 Eigenvalues --- 0.19032 0.19412 0.20355 0.22012 0.22206 Eigenvalues --- 0.22486 0.22952 0.23318 0.23536 0.23771 Eigenvalues --- 0.23997 0.24334 0.24661 0.24843 0.24964 Eigenvalues --- 0.25003 0.25093 0.25132 0.25834 0.26598 Eigenvalues --- 0.27540 0.28043 0.29145 0.30256 0.31065 Eigenvalues --- 0.32187 0.33197 0.34106 0.34469 0.34529 Eigenvalues --- 0.34576 0.34687 0.34804 0.35293 0.35412 Eigenvalues --- 0.35438 0.35456 0.35481 0.35490 0.35623 Eigenvalues --- 0.35665 0.35899 0.35984 0.36028 0.36524 Eigenvalues --- 0.39017 0.39836 0.41535 0.41793 0.42460 Eigenvalues --- 0.43202 0.43932 0.45535 0.46370 0.46742 Eigenvalues --- 0.46884 0.47008 0.47032 0.47608 0.47838 Eigenvalues --- 0.48005 0.48226 0.50784 0.51219 0.52733 Eigenvalues --- 0.53676 0.54468 0.55574 0.56339 0.59686 Eigenvalues --- 0.64081 0.67166 1.27228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.16265212D-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= 2.29112637D-03 Quartic linear search produced a step of -0.00259. Iteration 1 RMS(Cart)= 0.00011038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 -0.00000 0.00000 0.00000 2.55928 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 -0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49541 0.00000 -0.00000 0.00000 0.00000 2.49542 R11 2.56455 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46269 0.00000 -0.00000 -0.00000 -0.00000 2.46269 R14 2.60266 0.00000 -0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93404 0.00000 -0.00000 0.00000 0.00000 2.93404 R19 2.06308 -0.00000 -0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00001 -0.00001 2.95630 R22 2.87899 0.00000 -0.00000 0.00001 0.00001 2.87900 R23 2.89661 0.00000 -0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 -0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 0.00000 2.06729 R26 2.06409 0.00000 -0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64886 0.00000 -0.00000 0.00000 0.00000 2.64886 R34 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 -0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 -0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 -0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 -0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 -0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000692 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-4.581373D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972143 6.683887 2 9 0 -2.022727 10.800275 2.799939 3 9 0 2.363384 9.401684 -0.057852 4 8 0 1.083663 8.433653 4.451405 5 7 0 1.115780 11.188040 5.100712 6 7 0 2.092467 10.915196 5.989042 7 7 0 2.736806 12.567180 4.584393 8 7 0 -0.483749 7.382295 6.488679 9 7 0 3.757607 4.217021 11.984174 10 6 0 3.038556 11.766980 5.638121 11 6 0 1.518597 12.169522 4.271796 12 6 0 -0.113306 10.433299 5.104927 13 6 0 -0.057453 9.194443 4.170708 14 6 0 -1.348437 8.333691 4.370284 15 6 0 -1.349777 7.107161 3.450954 16 6 0 -1.467942 7.888973 5.800947 17 6 0 -2.181496 7.280217 8.044550 18 6 0 -0.860940 7.037306 7.767574 19 6 0 2.977501 4.699671 11.270996 20 6 0 0.126039 6.446918 8.681537 21 6 0 -0.110888 6.377435 10.061339 22 6 0 0.818134 5.803941 10.912870 23 6 0 2.015375 5.291657 10.394959 24 6 0 2.267367 5.364746 9.019345 25 6 0 1.329191 5.937556 8.175637 26 6 0 0.054294 9.652226 2.721914 27 6 0 1.172054 9.309963 1.960972 28 6 0 1.278463 9.746388 0.649462 29 6 0 0.303715 10.525241 0.045851 30 6 0 -0.815970 10.874525 0.793103 31 6 0 -0.919922 10.436964 2.102809 32 1 0 3.979967 11.816109 6.168294 33 1 0 0.898762 12.558116 3.475584 34 1 0 0.937429 8.020072 5.322192 35 1 0 -2.212727 8.960730 4.132433 36 1 0 -2.731534 7.071948 8.950885 37 1 0 -1.022390 6.792111 10.479769 38 1 0 0.629022 5.756771 11.979927 39 1 0 3.195397 4.970007 8.619751 40 1 0 1.519376 5.989260 7.109455 41 1 0 1.954090 8.706441 2.404535 42 1 0 0.422963 10.848257 -0.982147 43 1 0 -1.610933 11.481355 0.373701 44 1 0 -0.936763 11.089837 4.817244 45 1 0 -0.268771 10.108214 6.135429 46 1 0 -0.459618 6.501019 3.633334 47 1 0 -2.235839 6.493260 3.632635 48 1 0 -1.352884 7.413195 2.401910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895334 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643130 4.240035 4.786248 0.000000 5 N 5.428719 3.910773 5.599854 2.830067 0.000000 6 N 5.889388 5.207534 6.239314 3.088699 1.348144 7 N 7.615156 5.381393 5.631186 4.453831 2.190054 8 N 2.554263 5.259072 7.418974 2.777161 4.355301 9 N 9.345461 12.692583 13.184649 9.037288 10.146744 10 C 7.175837 5.882719 6.204401 4.042396 2.078712 11 C 6.595878 4.072122 5.207729 3.765387 1.346354 12 C 4.081844 3.015548 5.818292 2.420416 1.442326 13 C 4.030184 2.884442 4.876897 1.399907 2.493154 14 C 2.843376 3.000781 5.875935 2.435505 3.840990 15 C 3.714437 3.809957 5.600369 2.946543 5.045221 16 C 1.736837 4.217761 7.161905 2.937453 4.248505 17 C 1.714133 6.318382 9.529191 4.990228 5.899940 18 C 2.541612 6.339328 8.787710 4.090018 5.314901 19 C 8.186572 11.574907 12.281241 8.002254 9.145346 20 C 3.981024 7.626408 9.492801 4.770553 6.023299 21 C 4.698414 8.714618 10.847402 6.093139 7.018152 22 C 6.072025 9.942510 11.648532 6.981148 7.928323 23 C 6.761976 10.214474 11.237202 6.787199 7.975316 24 C 6.292201 9.307572 9.934867 5.628980 7.112847 25 C 4.977262 7.986207 8.992223 4.490065 6.088373 26 C 5.254873 2.374473 3.622398 2.352798 3.023931 27 C 6.417185 3.623744 2.345918 2.641588 3.659004 28 C 7.585366 4.078368 1.340212 4.026909 4.681715 29 C 7.825734 3.615656 2.348483 4.938822 5.162399 30 C 6.908515 2.342897 3.605784 4.790578 4.731326 31 C 5.588276 1.354313 4.064525 3.680151 3.700759 32 H 7.951292 6.957735 6.870785 4.772556 3.120540 33 H 6.798853 3.475860 4.959169 4.242359 2.136644 34 H 4.129959 4.780566 5.734725 0.975041 3.180705 35 H 2.836825 2.279378 6.220428 3.353468 4.120369 36 H 2.449984 7.227514 10.608638 6.054361 6.824065 37 H 4.422731 8.720426 11.371666 6.593276 7.268440 38 H 6.770989 10.804669 12.696516 8.003189 8.778338 39 H 7.117953 9.751465 9.779203 5.816475 7.441262 40 H 4.918266 7.366429 7.982937 3.637325 5.587956 41 H 6.558434 4.511713 2.591184 2.240922 3.759051 42 H 8.859645 4.504206 2.590778 5.982501 6.131608 43 H 7.345508 2.553444 4.506270 5.759948 5.464945 44 H 4.159699 2.309261 6.124329 3.357272 2.074351 45 H 3.480416 3.831553 6.766399 2.732978 2.038050 46 H 4.210519 4.649888 5.477961 2.605002 5.157834 47 H 3.467495 4.391944 6.575065 3.931235 5.952274 48 H 4.608116 3.475547 4.880079 3.343431 5.256167 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400899 6.393850 0.000000 9 N 9.142201 11.203747 7.629451 0.000000 10 C 1.320518 1.357098 5.688194 9.888949 0.000000 11 C 2.202634 1.319046 5.642827 11.302044 2.083065 12 C 2.424731 3.598269 3.370553 10.047393 3.463702 13 C 3.299922 4.399361 2.972978 10.018965 4.284451 14 C 4.596125 5.887061 2.477990 10.049377 5.713194 15 C 5.726436 6.913513 3.170721 10.356356 6.764250 16 C 4.676529 6.406679 1.303201 8.889426 5.947603 17 C 5.975361 8.007144 2.305103 7.757368 7.291837 18 C 5.188817 7.325021 1.377266 6.860372 6.489257 19 C 8.204577 10.327938 6.484388 1.161954 9.037692 20 C 5.575112 7.814109 2.460772 5.391487 6.785882 21 C 6.483028 8.741810 3.729969 4.830107 7.650559 22 C 7.210613 9.458981 4.874379 3.508063 8.265053 23 C 7.144385 9.338971 5.086789 2.591489 8.099644 24 C 6.326200 8.471377 4.247754 3.511168 7.281209 25 C 5.490053 7.670093 2.867028 4.833467 6.583548 26 C 4.052575 4.377403 4.430643 11.359817 4.677848 27 C 4.432751 4.465451 5.192082 11.536365 4.800228 28 C 5.526286 5.056414 6.541467 12.852850 5.662812 29 C 6.218779 5.539658 7.211674 13.937236 6.347814 30 C 5.954700 5.464539 6.689217 13.801451 6.255241 31 C 4.940243 4.905888 5.362566 12.578090 5.471464 32 H 2.099150 2.149023 6.299692 9.571836 1.081551 33 H 3.231345 2.146612 6.146479 12.253284 3.143434 34 H 3.187561 4.945533 1.946073 8.173041 4.307420 35 H 5.079531 6.140736 3.321553 10.945205 6.141507 36 H 6.842079 8.897559 3.348329 7.711057 8.143198 37 H 6.846078 9.068540 4.070289 5.634065 8.042522 38 H 8.040007 10.272212 5.833900 3.486960 9.063497 39 H 6.594115 8.614608 4.888428 3.493194 7.423852 40 H 5.084152 7.150322 2.517622 5.649194 6.152624 41 H 4.212652 4.502192 4.937272 10.732057 4.582471 42 H 7.168626 6.268567 8.285424 14.940503 7.177278 43 H 6.750390 6.149128 7.447536 14.710365 7.029469 44 H 3.252668 3.966343 4.092039 10.983514 4.115279 45 H 2.499619 4.181593 2.757107 9.226359 3.733260 46 H 5.616713 6.922424 2.988349 9.630066 6.632250 47 H 6.621209 7.907310 3.466581 10.528573 7.723557 48 H 6.082924 6.931981 4.178280 11.320443 6.979488 11 12 13 14 15 11 C 0.000000 12 C 2.524219 0.000000 13 C 3.368271 1.552627 0.000000 14 C 4.789904 2.544328 1.564405 0.000000 15 C 5.876125 3.915059 2.558299 1.532823 0.000000 16 C 5.438825 2.965313 2.520200 1.502948 2.479447 17 C 7.199282 4.781288 4.814817 3.912036 4.671491 18 C 6.649985 4.379659 4.270395 3.668767 4.344772 19 C 10.340014 8.969281 8.934653 8.918502 9.256047 20 C 7.357529 5.361032 5.284897 4.931622 5.474755 21 C 8.349988 6.404378 6.529771 6.143824 6.764948 22 C 9.225786 7.485368 7.597296 7.341601 7.878985 23 C 9.221982 7.678034 7.633457 7.540949 7.927138 24 C 8.330957 6.832313 6.601564 6.595638 6.864890 25 C 7.356170 5.632207 5.345048 5.233724 5.555850 26 C 3.298953 2.513348 1.523502 2.534425 2.996710 27 C 3.692841 3.577498 2.531396 3.620879 3.664971 28 C 4.364693 4.718055 3.806375 4.768735 4.660636 29 C 4.694487 5.077067 4.349242 5.121837 5.100199 30 C 4.385034 4.390928 3.847888 4.419908 4.641353 31 C 3.694947 3.108594 2.562015 3.122311 3.617992 32 H 3.127291 4.449472 5.211934 6.614527 7.613430 33 H 1.081274 2.862497 3.565368 4.867870 5.896563 34 H 4.319609 2.641007 1.922200 2.495931 3.092936 35 H 4.923266 2.742586 2.168246 1.093960 2.155183 36 H 8.120513 5.739790 5.874162 4.948419 5.670955 37 H 8.597214 6.555426 6.819571 6.309404 7.043485 38 H 10.066280 8.347849 8.559949 8.273906 8.859039 39 H 8.576094 7.290341 6.944126 7.072395 7.207114 40 H 6.800584 5.141329 4.625561 4.606926 4.781879 41 H 3.958439 3.814221 2.720996 3.861320 3.816835 42 H 5.527211 6.124724 5.433030 6.173282 6.065542 43 H 5.046055 5.072062 4.696864 5.094052 5.354556 44 H 2.737157 1.091735 2.187170 2.822337 4.230726 45 H 3.304058 1.091688 2.177099 2.725866 4.169089 46 H 6.037623 4.212879 2.775795 2.166052 1.092270 47 H 6.835515 4.711338 3.511591 2.172279 1.093155 48 H 5.862126 4.238383 2.824824 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431769 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736605 6.609420 5.698433 0.000000 20 C 3.594176 2.534731 1.469018 4.229540 0.000000 21 C 4.719882 3.028179 2.501872 3.717030 1.401719 22 C 5.975389 4.405046 3.772714 2.451639 2.423069 23 C 6.323330 5.205048 4.268915 1.429537 2.800006 24 C 5.539165 4.940814 3.761741 2.452866 2.422911 25 C 4.155855 3.760963 2.484479 3.718943 1.401056 26 C 3.860920 6.241445 5.756227 10.303385 6.767293 27 C 4.871775 7.237132 6.558556 10.544714 7.379510 28 C 6.126216 8.528813 7.910986 11.881628 8.759499 29 C 6.573416 8.982518 8.552608 12.926341 9.551929 30 C 5.866608 8.207752 7.960498 12.739918 9.094970 31 C 4.524247 6.845503 6.606869 11.496178 7.764932 32 H 6.725850 7.877708 6.987778 8.813978 7.070882 33 H 5.727958 7.630181 7.210900 11.262539 8.065097 34 H 2.456055 4.205510 3.190588 7.111626 3.797152 35 H 2.118326 4.257906 4.329104 9.800724 5.699423 36 H 3.490889 1.080444 2.213717 6.603310 2.937505 37 H 4.826282 2.740815 2.728037 4.582955 2.161408 38 H 6.864644 5.070216 4.647975 2.671216 3.407150 39 H 6.181647 5.880383 4.631825 2.673885 3.406764 40 H 3.774278 4.029569 2.682801 4.594301 2.149948 41 H 4.890211 7.137713 6.282722 9.783441 6.917222 42 H 7.638275 10.049645 9.629609 13.945261 10.622934 43 H 6.510042 8.764532 8.659181 13.630701 9.868270 44 H 3.390479 5.145684 5.013302 9.889722 6.133433 45 H 2.544587 3.911627 3.527753 8.134168 4.477012 46 H 2.764359 4.799046 4.188151 8.566944 5.082349 47 H 2.690586 4.481880 4.391361 9.420214 5.574228 48 H 3.434101 5.704705 5.401263 10.236021 6.523390 21 22 23 24 25 21 C 0.000000 22 C 1.384588 0.000000 23 C 2.410646 1.401447 0.000000 24 C 2.787004 2.424584 1.400413 0.000000 25 C 2.413129 2.787737 2.411105 1.385688 0.000000 26 C 8.038575 9.082098 9.040798 7.933335 6.720656 27 C 8.709856 9.620495 9.380305 8.159968 7.072473 28 C 10.092748 11.004197 10.740689 9.499035 8.435229 29 C 10.848326 11.859486 11.722808 10.536139 9.391052 30 C 10.325752 11.436381 11.462137 10.369942 9.136585 31 C 8.970647 10.104599 10.190678 9.150119 7.885583 32 H 7.840286 8.285793 8.018279 7.258207 6.753771 33 H 9.088035 10.046821 10.095842 9.184277 8.130657 34 H 5.124133 6.015077 5.859965 4.742197 3.554222 35 H 6.800225 8.070054 8.399892 7.542165 6.167030 36 H 2.929717 4.249397 5.271426 5.282825 4.286880 37 H 1.085300 2.133445 3.389185 3.872042 3.401356 38 H 2.147946 1.084711 2.156485 3.406303 3.872408 39 H 3.871763 3.406643 2.155753 1.084773 2.148515 40 H 3.394416 3.871957 3.395174 2.144106 1.084245 41 H 8.265292 9.061273 8.689729 7.417599 6.431395 42 H 11.926098 12.926435 12.761274 11.554244 10.430783 43 H 11.052170 12.215051 12.324289 11.278354 10.012404 44 H 7.098544 8.256937 8.570001 7.791070 6.554338 45 H 5.418156 6.521662 6.823500 6.103234 4.910226 46 H 6.438644 7.423626 7.301214 6.143019 4.914249 47 H 6.771784 7.924881 8.077481 7.111192 5.801474 48 H 7.828294 8.929695 8.929441 7.816188 6.535055 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408841 1.386308 0.000000 29 C 2.825894 2.428704 1.386034 0.000000 30 C 2.443704 2.786398 2.383269 1.390711 0.000000 31 C 1.395780 2.380465 2.724336 2.395027 1.384773 32 H 5.654276 5.645060 6.483779 7.257099 7.265004 33 H 3.118548 3.594335 4.004617 4.031096 3.601457 34 H 3.194573 3.607862 4.993083 5.875137 5.633379 35 H 2.758100 4.036576 4.993671 5.047804 4.094468 36 H 7.295118 8.312977 9.599288 10.021855 9.202086 37 H 8.338094 9.150140 10.519345 11.160710 10.513811 38 H 10.060600 10.644224 12.029890 12.855593 12.386462 39 H 8.159301 8.201736 9.487569 10.617637 10.592961 40 H 5.900364 6.136332 7.477002 8.482184 8.319613 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404326 2.146658 1.084131 2.164984 43 H 3.410689 3.870321 3.381532 2.165067 1.084485 44 H 2.727513 3.971568 4.907392 4.962232 4.031708 45 H 3.458956 4.487680 5.711453 6.130628 5.424676 46 H 3.320376 3.653671 4.738865 5.444912 5.226993 47 H 4.006643 4.726733 5.642028 5.964161 5.410587 48 H 2.663797 3.188647 3.929231 4.240302 3.854523 31 32 33 34 35 31 C 0.000000 32 H 6.514532 0.000000 33 H 3.113103 4.158736 0.000000 34 H 4.433458 4.937897 4.899521 0.000000 35 H 2.823117 7.116698 4.801459 3.496262 0.000000 36 H 7.842284 8.677218 8.558972 5.246679 5.201359 37 H 9.136132 8.297767 9.273416 5.652378 6.812378 38 H 11.039062 9.039883 10.892883 7.038684 8.940026 39 H 9.449551 7.313981 9.450735 5.027446 8.081442 40 H 7.127324 6.394722 7.532599 2.767159 5.623245 41 H 3.368336 5.285839 4.134763 3.165031 4.518037 42 H 3.389609 8.044739 4.798059 6.928780 6.055456 43 H 2.134962 8.059003 4.132755 6.554555 4.565498 44 H 2.791897 5.150442 2.706483 3.631945 2.574907 45 H 4.098060 4.579276 3.799991 2.544919 3.017893 46 H 4.248065 7.374695 6.209550 2.666741 3.061482 47 H 4.429990 8.567295 6.828827 3.905814 2.517685 48 H 3.069218 7.874681 5.717771 3.760569 2.475662 36 37 38 39 40 36 H 0.000000 37 H 2.310188 0.000000 38 H 4.711489 2.459586 0.000000 39 H 6.297326 4.956759 4.300704 0.000000 40 H 4.757448 4.296994 4.956640 2.475666 0.000000 41 H 8.214702 8.816660 10.106655 7.357357 5.450534 42 H 11.084966 12.244055 13.927708 11.594683 9.501894 43 H 9.709103 11.156522 13.133649 11.554039 9.237549 44 H 6.037517 7.109287 9.066272 8.305789 6.107596 45 H 4.817769 5.517044 7.341611 6.676339 4.594778 46 H 5.810672 6.875691 8.450128 6.369262 4.032584 47 H 5.372557 6.960245 8.855909 7.529273 5.142366 48 H 6.701208 8.108438 9.920186 8.081929 5.695475 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525048 0.000000 44 H 4.456318 5.961556 4.511415 0.000000 45 H 4.563513 7.189300 6.073254 1.774093 0.000000 46 H 3.492824 6.401570 6.062547 4.763041 4.394174 47 H 4.895090 6.879785 5.991014 4.921322 4.816765 48 H 3.550855 5.138592 4.553037 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776238 0.000000 48 H 1.773807 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724251 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0450528129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000065 -0.000032 0.000040 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 5 cycles NFock= 5 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 0.000000915 -0.000000137 0.000000157 2 9 -0.000000284 -0.000000052 0.000000136 3 9 0.000000270 0.000001656 0.000001285 4 8 -0.000001160 0.000000597 0.000001823 5 7 0.000000979 -0.000001521 0.000000955 6 7 -0.000001905 0.000000212 0.000000219 7 7 -0.000001428 0.000000099 0.000000482 8 7 0.000001964 -0.000000458 -0.000000002 9 7 0.000001109 -0.000000430 0.000000738 10 6 -0.000001219 0.000001328 0.000001734 11 6 0.000000021 0.000003289 -0.000000305 12 6 -0.000001198 0.000002678 0.000001722 13 6 0.000001896 -0.000003151 -0.000000247 14 6 -0.000000752 0.000000235 -0.000000496 15 6 0.000001256 -0.000000649 -0.000001648 16 6 -0.000000978 -0.000001600 -0.000001229 17 6 -0.000000379 -0.000002746 -0.000000080 18 6 -0.000001014 0.000000646 -0.000000932 19 6 -0.000002874 0.000001036 -0.000000805 20 6 -0.000000734 -0.000000198 -0.000000676 21 6 -0.000000535 -0.000000814 0.000001094 22 6 -0.000001793 -0.000000042 0.000000876 23 6 0.000001353 -0.000000729 -0.000000671 24 6 0.000000982 -0.000000251 -0.000000506 25 6 0.000000706 -0.000000237 -0.000000408 26 6 -0.000000130 0.000001530 0.000000150 27 6 0.000000072 0.000001255 0.000000039 28 6 0.000002776 0.000000120 -0.000001185 29 6 -0.000000587 0.000001216 0.000001596 30 6 0.000000223 0.000000586 -0.000000757 31 6 0.000001229 -0.000001231 -0.000000416 32 1 -0.000001410 0.000000710 0.000001416 33 1 -0.000000949 -0.000000012 0.000000967 34 1 0.000000492 0.000000745 -0.000001341 35 1 0.000000712 -0.000001201 -0.000000382 36 1 -0.000000804 -0.000001441 -0.000000924 37 1 -0.000000549 -0.000001336 -0.000000558 38 1 -0.000000958 -0.000000736 -0.000000445 39 1 0.000000234 0.000000466 -0.000000147 40 1 0.000000454 0.000000002 -0.000000141 41 1 0.000000677 0.000000652 0.000000370 42 1 0.000000918 0.000000994 0.000000032 43 1 0.000000517 0.000000112 -0.000000124 44 1 -0.000000343 -0.000000689 0.000000724 45 1 -0.000000723 -0.000000469 -0.000000520 46 1 0.000000905 -0.000000026 -0.000000271 47 1 0.000001183 -0.000000132 -0.000000774 48 1 0.000000860 0.000000119 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002037 RMS 0.000000465 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= -4.09D-10 DEPred=-4.58D-10 R= 8.92D-01 Trust test= 8.92D-01 RLast= 3.75D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00248 0.00318 0.00361 0.00764 Eigenvalues --- 0.00964 0.01152 0.01318 0.01576 0.01625 Eigenvalues --- 0.01802 0.01877 0.02023 0.02071 0.02078 Eigenvalues --- 0.02139 0.02147 0.02181 0.02183 0.02185 Eigenvalues --- 0.02198 0.02212 0.02215 0.02218 0.02237 Eigenvalues --- 0.02245 0.02263 0.02269 0.02279 0.02326 Eigenvalues --- 0.02380 0.02487 0.02522 0.03161 0.04389 Eigenvalues --- 0.04719 0.05008 0.05230 0.05460 0.05585 Eigenvalues --- 0.05639 0.05775 0.05977 0.06528 0.07011 Eigenvalues --- 0.07263 0.08314 0.08359 0.09557 0.12594 Eigenvalues --- 0.15402 0.15479 0.15851 0.15938 0.15994 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16020 0.16118 0.16250 0.16797 0.18610 Eigenvalues --- 0.19087 0.19430 0.20306 0.22005 0.22172 Eigenvalues --- 0.22690 0.22986 0.23281 0.23530 0.23805 Eigenvalues --- 0.24000 0.24521 0.24796 0.24935 0.24979 Eigenvalues --- 0.25045 0.25113 0.25305 0.25895 0.26736 Eigenvalues --- 0.27693 0.27934 0.29122 0.30236 0.31091 Eigenvalues --- 0.31674 0.33363 0.34032 0.34464 0.34523 Eigenvalues --- 0.34567 0.34685 0.34805 0.34959 0.35351 Eigenvalues --- 0.35420 0.35453 0.35485 0.35494 0.35566 Eigenvalues --- 0.35670 0.35858 0.35960 0.36051 0.36363 Eigenvalues --- 0.39066 0.39533 0.41336 0.41769 0.42446 Eigenvalues --- 0.43076 0.43943 0.45538 0.46043 0.46743 Eigenvalues --- 0.46863 0.46950 0.47016 0.47678 0.47794 Eigenvalues --- 0.47863 0.48232 0.49589 0.50905 0.52803 Eigenvalues --- 0.53196 0.54184 0.54487 0.56296 0.59518 Eigenvalues --- 0.64068 0.66914 1.27255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.68396734D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96469 0.03531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 -0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 -0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14089 D119 -3.14084 0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D121 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 0.00000 -0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.213405D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972152 6.683892 2 9 0 -2.022718 10.800277 2.799953 3 9 0 2.363369 9.401680 -0.057872 4 8 0 1.083674 8.433653 4.451406 5 7 0 1.115790 11.188045 5.100701 6 7 0 2.092479 10.915210 5.989030 7 7 0 2.736801 12.567201 4.584380 8 7 0 -0.483744 7.382288 6.488683 9 7 0 3.757600 4.217014 11.984179 10 6 0 3.038558 11.767006 5.638109 11 6 0 1.518594 12.169535 4.271786 12 6 0 -0.113293 10.433301 5.104929 13 6 0 -0.057442 9.194440 4.170709 14 6 0 -1.348426 8.333689 4.370285 15 6 0 -1.349769 7.107163 3.450950 16 6 0 -1.467935 7.888968 5.800948 17 6 0 -2.181496 7.280213 8.044553 18 6 0 -0.860940 7.037302 7.767578 19 6 0 2.977487 4.699662 11.271007 20 6 0 0.126035 6.446912 8.681543 21 6 0 -0.110898 6.377426 10.061345 22 6 0 0.818121 5.803931 10.912878 23 6 0 2.015365 5.291649 10.394968 24 6 0 2.267364 5.364741 9.019355 25 6 0 1.329190 5.937553 8.175645 26 6 0 0.054300 9.652225 2.721913 27 6 0 1.172052 9.309959 1.960961 28 6 0 1.278453 9.746384 0.649449 29 6 0 0.303702 10.525241 0.045849 30 6 0 -0.815978 10.874525 0.793107 31 6 0 -0.919920 10.436962 2.102813 32 1 0 3.979969 11.816142 6.168282 33 1 0 0.898752 12.558123 3.475577 34 1 0 0.937440 8.020068 5.322190 35 1 0 -2.212715 8.960729 4.132435 36 1 0 -2.731537 7.071945 8.950886 37 1 0 -1.022402 6.792099 10.479772 38 1 0 0.629004 5.756757 11.979934 39 1 0 3.195395 4.970003 8.619763 40 1 0 1.519378 5.989258 7.109464 41 1 0 1.954089 8.706434 2.404518 42 1 0 0.422944 10.848259 -0.982150 43 1 0 -1.610942 11.481357 0.373712 44 1 0 -0.936757 11.089833 4.817255 45 1 0 -0.268748 10.108212 6.135430 46 1 0 -0.459611 6.501018 3.633327 47 1 0 -2.235831 6.493264 3.632630 48 1 0 -1.352877 7.413202 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895321 0.000000 3 F 8.709010 5.418579 0.000000 4 O 4.643131 4.240033 4.786259 0.000000 5 N 5.428720 3.910760 5.599859 2.830069 0.000000 6 N 5.889394 5.207521 6.239325 3.088706 1.348143 7 N 7.615156 5.381377 5.631205 4.453845 2.190053 8 N 2.554263 5.259070 7.418987 2.777168 4.355317 9 N 9.345455 12.692574 13.184674 9.037289 10.146758 10 C 7.175841 5.882704 6.204422 4.042410 2.078711 11 C 6.595877 4.072107 5.207745 3.765400 1.346356 12 C 4.081842 3.015541 5.818299 2.420416 1.442326 13 C 4.030184 2.884440 4.876901 1.399905 2.493155 14 C 2.843378 3.000778 5.875934 2.435505 3.840992 15 C 3.714446 3.809954 5.600359 2.946546 5.045222 16 C 1.736837 4.217757 7.161910 2.937457 4.248517 17 C 1.714133 6.318377 9.529202 4.990236 5.899958 18 C 2.541608 6.339322 8.787725 4.090026 5.314919 19 C 8.186565 11.574900 12.281271 8.002261 9.145365 20 C 3.981020 7.626403 9.492823 4.770563 6.023320 21 C 4.698409 8.714613 10.847426 6.093151 7.018177 22 C 6.072020 9.942504 11.648559 6.981159 7.928348 23 C 6.761970 10.214468 11.237229 6.787206 7.975336 24 C 6.292198 9.307567 9.934895 5.628987 7.112864 25 C 4.977258 7.986203 8.992247 4.490073 6.088390 26 C 5.254871 2.374472 3.622399 2.352802 3.023927 27 C 6.417186 3.623743 2.345918 2.641598 3.659008 28 C 7.585366 4.078369 1.340211 4.026919 4.681719 29 C 7.825728 3.615656 2.348484 4.938829 5.162396 30 C 6.908506 2.342898 3.605784 4.790583 4.731320 31 C 5.588268 1.354314 4.064524 3.680153 3.700753 32 H 7.951297 6.957721 6.870809 4.772570 3.120538 33 H 6.798845 3.475842 4.959182 4.242369 2.136644 34 H 4.129962 4.780562 5.734735 0.975039 3.180714 35 H 2.836824 2.279373 6.220422 3.353466 4.120367 36 H 2.449983 7.227506 10.608649 6.054370 6.824084 37 H 4.422726 8.720421 11.371688 6.593289 7.268467 38 H 6.770983 10.804664 12.696544 8.003201 8.778365 39 H 7.117950 9.751460 9.779231 5.816479 7.441276 40 H 4.918264 7.366426 7.982960 3.637331 5.587969 41 H 6.558438 4.511711 2.591185 2.240933 3.759061 42 H 8.859638 4.504206 2.590778 5.982510 6.131604 43 H 7.345497 2.553445 4.506270 5.759952 5.464936 44 H 4.159685 2.309256 6.124341 3.357273 2.074352 45 H 3.480419 3.831549 6.766403 2.732971 2.038050 46 H 4.210529 4.649886 5.477956 2.605006 5.157838 47 H 3.467506 4.391939 6.575053 3.931236 5.952274 48 H 4.608123 3.475544 4.880065 3.343433 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400922 6.393872 0.000000 9 N 9.142225 11.203780 7.629445 0.000000 10 C 1.320518 1.357098 5.688219 9.888984 0.000000 11 C 2.202635 1.319046 5.642847 11.302068 2.083065 12 C 2.424728 3.598269 3.370562 10.047394 3.463700 13 C 3.299925 4.399368 2.972983 10.018963 4.284458 14 C 4.596131 5.887065 2.477993 10.049373 5.713202 15 C 5.726443 6.913518 3.170728 10.356359 6.764260 16 C 4.676545 6.406692 1.303202 8.889421 5.947619 17 C 5.975386 8.007164 2.305106 7.757364 7.291861 18 C 5.188843 7.325044 1.377267 6.860369 6.489285 19 C 8.204606 10.327976 6.484383 1.161955 9.037734 20 C 5.575143 7.814140 2.460771 5.391485 6.785918 21 C 6.483063 8.741845 3.729970 4.830109 7.650599 22 C 7.210648 9.459020 4.874378 3.508066 8.265095 23 C 7.144416 9.339008 5.086785 2.591488 8.099684 24 C 6.326228 8.471411 4.247751 3.511162 7.281247 25 C 5.490080 7.670124 2.867025 4.833462 6.583583 26 C 4.052575 4.377405 4.430650 11.359821 4.677852 27 C 4.432760 4.465466 5.192094 11.536379 4.800244 28 C 5.526293 5.056428 6.541479 12.852867 5.662827 29 C 6.218778 5.539660 7.211681 13.937248 6.347818 30 C 5.954695 5.464535 6.689221 13.801455 6.255239 31 C 4.940238 4.905884 5.362568 12.578090 5.471461 32 H 2.099149 2.149024 6.299718 9.571878 1.081551 33 H 3.231345 2.146613 6.146492 12.253302 3.143434 34 H 3.187575 4.945551 1.946081 8.173042 4.307441 35 H 5.079532 6.140733 3.321554 10.945199 6.141507 36 H 6.842106 8.897580 3.348333 7.711057 8.143223 37 H 6.846116 9.068576 4.070291 5.634068 8.042562 38 H 8.040045 10.272252 5.833900 3.486967 9.063541 39 H 6.594139 8.614641 4.888423 3.493188 7.423887 40 H 5.084174 7.150350 2.517617 5.649188 6.152655 41 H 4.212668 4.502217 4.937286 10.732076 4.582498 42 H 7.168625 6.268568 8.285432 14.940516 7.177281 43 H 6.750381 6.149118 7.447538 14.710366 7.029461 44 H 3.252664 3.966343 4.092038 10.983507 4.115276 45 H 2.499615 4.181591 2.757113 9.226351 3.733256 46 H 5.616724 6.922436 2.988357 9.630071 6.632267 47 H 6.621216 7.907314 3.466586 10.528576 7.723567 48 H 6.082926 6.931980 4.178287 11.320447 6.979492 11 12 13 14 15 11 C 0.000000 12 C 2.524221 0.000000 13 C 3.368278 1.552631 0.000000 14 C 4.789908 2.544332 1.564405 0.000000 15 C 5.876129 3.915062 2.558298 1.532823 0.000000 16 C 5.438837 2.965321 2.520204 1.502949 2.479450 17 C 7.199299 4.781298 4.814824 3.912040 4.671499 18 C 6.650004 4.379667 4.270400 3.668768 4.344780 19 C 10.340042 8.969284 8.934655 8.918500 9.256052 20 C 7.357553 5.361039 5.284903 4.931623 5.474764 21 C 8.350016 6.404388 6.529779 6.143826 6.764957 22 C 9.225816 7.485377 7.597303 7.341602 7.878993 23 C 9.222010 7.678040 7.633460 7.540949 7.927144 24 C 8.330983 6.832317 6.601566 6.595638 6.864898 25 C 7.356195 5.632212 5.345052 5.233724 5.555858 26 C 3.298956 2.513350 1.523504 2.534425 2.996706 27 C 3.692855 3.577505 2.531400 3.620878 3.664964 28 C 4.364706 4.718062 3.806380 4.768734 4.660627 29 C 4.694488 5.077069 4.349245 5.121834 5.100190 30 C 4.385030 4.390928 3.847890 4.419904 4.641344 31 C 3.694943 3.108594 2.562016 3.122308 3.617984 32 H 3.127292 4.449468 5.211939 6.614534 7.613441 33 H 1.081274 2.862498 3.565372 4.867869 5.896560 34 H 4.319625 2.641009 1.922198 2.495930 3.092937 35 H 4.923263 2.742587 2.168245 1.093959 2.155182 36 H 8.120530 5.739800 5.874169 4.948423 5.670963 37 H 8.597242 6.555439 6.819580 6.309408 7.043492 38 H 10.066312 8.347860 8.559957 8.273908 8.859047 39 H 8.576119 7.290342 6.944126 7.072394 7.207121 40 H 6.800606 5.141331 4.625563 4.606925 4.781887 41 H 3.958461 3.814230 2.720999 3.861319 3.816826 42 H 5.527211 6.124726 5.433033 6.173279 6.065533 43 H 5.046045 5.072060 4.696865 5.094049 5.354548 44 H 2.737159 1.091734 2.187174 2.822336 4.230725 45 H 3.304060 1.091688 2.177099 2.725871 4.169093 46 H 6.037632 4.212884 2.775795 2.166052 1.092270 47 H 6.835516 4.711340 3.511589 2.172277 1.093154 48 H 5.862124 4.238382 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609414 5.698430 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719883 3.028176 2.501873 3.717028 1.401720 22 C 5.975388 4.405042 3.772713 2.451638 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539162 4.940812 3.761740 2.452864 2.422911 25 C 4.155853 3.760962 2.484479 3.718941 1.401057 26 C 3.860924 6.241452 5.756233 10.303394 6.767302 27 C 4.871781 7.237143 6.558569 10.544733 7.379527 28 C 6.126221 8.528822 7.910998 11.881651 8.759516 29 C 6.573416 8.982521 8.552614 12.926356 9.551940 30 C 5.866606 8.207751 7.960499 12.739926 9.094975 31 C 4.524246 6.845503 6.606870 11.496181 7.764935 32 H 6.725867 7.877734 6.987807 8.814026 7.070920 33 H 5.727964 7.630190 7.210912 11.262561 8.065115 34 H 2.456059 4.205521 3.190599 7.111633 3.797164 35 H 2.118326 4.257907 4.329103 9.800720 5.699422 36 H 3.490892 1.080445 2.213719 6.603306 2.937505 37 H 4.826284 2.740811 2.728038 4.582953 2.161410 38 H 6.864644 5.070212 4.647975 2.671217 3.407150 39 H 6.181643 5.880382 4.631824 2.673886 3.406764 40 H 3.774275 4.029568 2.682801 4.594299 2.149949 41 H 4.890218 7.137728 6.282738 9.783466 6.917244 42 H 7.638275 10.049648 9.629615 13.945279 10.622946 43 H 6.510039 8.764528 8.659179 13.630705 9.868272 44 H 3.390477 5.145680 5.013298 9.889717 6.133430 45 H 2.544597 3.911641 3.527759 8.134164 4.477015 46 H 2.764363 4.799057 4.188161 8.566953 5.082361 47 H 2.690587 4.481887 4.391367 9.420218 5.574235 48 H 3.434104 5.704712 5.401271 10.236029 6.523398 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401448 0.000000 24 C 2.787006 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385687 0.000000 26 C 8.038586 9.082109 9.040807 7.933344 6.720665 27 C 8.709876 9.620516 9.380324 8.159986 7.072491 28 C 10.092768 11.004218 10.740710 9.499056 8.435248 29 C 10.848338 11.859500 11.722822 10.536154 9.391065 30 C 10.325758 11.436388 11.462144 10.369950 9.136592 31 C 8.970651 10.104604 10.190682 9.150123 7.885587 32 H 7.840330 8.285841 8.018326 7.258250 6.753810 33 H 9.088056 10.046844 10.095863 9.184297 8.130675 34 H 5.124146 6.015089 5.859972 4.742203 3.554229 35 H 6.800225 8.070053 8.399889 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282826 4.286881 37 H 1.085300 2.133444 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871766 3.406647 2.155755 1.084774 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265316 9.061299 8.689753 7.417622 6.431416 42 H 11.926111 12.926450 12.761291 11.554261 10.430798 43 H 11.052171 12.215054 12.324292 11.278360 10.012408 44 H 7.098542 8.256935 8.569997 7.791066 6.554334 45 H 5.418163 6.521667 6.823498 6.103229 4.910223 46 H 6.438656 7.423637 7.301224 6.143030 4.914260 47 H 6.771790 7.924886 8.077486 7.111198 5.801481 48 H 7.828303 8.929704 8.929449 7.816198 6.535065 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428703 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395780 2.380464 2.724337 2.395025 1.384773 32 H 5.654279 5.645078 6.483796 7.257104 7.265002 33 H 3.118549 3.594345 4.004628 4.031095 3.601450 34 H 3.194576 3.607870 4.993092 5.875142 5.633382 35 H 2.758096 4.036572 4.993666 5.047795 4.094460 36 H 7.295124 8.312988 9.599297 10.021857 9.202083 37 H 8.338105 9.150159 10.519363 11.160720 10.513815 38 H 10.060612 10.644245 12.029912 12.855608 12.386469 39 H 8.159309 8.201754 9.487591 10.617653 10.592971 40 H 5.900372 6.136349 7.477021 8.482197 8.319620 41 H 2.145800 1.082851 2.149010 3.405166 3.869177 42 H 3.909793 3.404325 2.146658 1.084131 2.164983 43 H 3.410689 3.870321 3.381533 2.165066 1.084484 44 H 2.727521 3.971580 4.907405 4.962240 4.031714 45 H 3.458957 4.487684 5.711457 6.130629 5.424676 46 H 3.320374 3.653667 4.738860 5.444907 5.226988 47 H 4.006637 4.726724 5.642017 5.964148 5.410575 48 H 2.663790 3.188634 3.929217 4.240289 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514529 0.000000 33 H 3.113096 4.158737 0.000000 34 H 4.433458 4.937917 4.899532 0.000000 35 H 2.823110 7.116698 4.801451 3.496260 0.000000 36 H 7.842282 8.677246 8.558981 5.246691 5.201360 37 H 9.136136 8.297811 9.273436 5.652393 6.812378 38 H 11.039067 9.039934 10.892907 7.038697 8.940025 39 H 9.449555 7.314023 9.450755 5.027449 8.081439 40 H 7.127328 6.394756 7.532615 2.767163 5.623243 41 H 3.368335 5.285868 4.134780 3.165041 4.518032 42 H 3.389609 8.044744 4.798057 6.928786 6.055448 43 H 2.134962 8.058996 4.132742 6.554556 4.565490 44 H 2.791903 5.150436 2.706487 3.631945 2.574904 45 H 4.098061 4.579269 3.799992 2.544915 3.017899 46 H 4.248060 7.374714 6.209553 2.666744 3.061480 47 H 4.429979 8.567306 6.828821 3.905816 2.517682 48 H 3.069208 7.874687 5.717762 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310184 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297327 4.956761 4.300708 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214717 8.816684 10.106682 7.357379 5.450554 42 H 11.084967 12.244065 13.927723 11.594702 9.501909 43 H 9.709097 11.156522 13.133651 11.554045 9.237555 44 H 6.037512 7.109286 9.066271 8.305784 6.107592 45 H 4.817784 5.517057 7.341617 6.676330 4.594771 46 H 5.810683 6.875702 8.450139 6.369271 4.032595 47 H 5.372564 6.960250 8.855914 7.529279 5.142372 48 H 6.701215 8.108445 9.920194 8.081938 5.695485 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525047 0.000000 44 H 4.456330 5.961564 4.511419 0.000000 45 H 4.563517 7.189301 6.073254 1.774091 0.000000 46 H 3.492818 6.401565 6.062543 4.763042 4.394177 47 H 4.895080 6.879772 5.991002 4.921319 4.816770 48 H 3.550841 5.138580 4.553028 4.418673 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773809 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434875549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000019 -0.000001 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= 40583052. 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 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2367 80. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000194 -0.000000811 -0.000000890 2 9 -0.000000166 -0.000000256 -0.000000353 3 9 0.000000906 0.000001412 0.000000746 4 8 -0.000000178 0.000000592 0.000000418 5 7 -0.000000209 -0.000000134 0.000000557 6 7 -0.000001352 0.000000824 0.000000332 7 7 -0.000001168 0.000001128 0.000001342 8 7 0.000000648 -0.000000423 -0.000000056 9 7 0.000000153 -0.000000190 0.000000488 10 6 -0.000000543 0.000000529 0.000001301 11 6 -0.000000463 0.000000841 0.000000320 12 6 -0.000001216 0.000000737 0.000000853 13 6 0.000000483 -0.000000814 -0.000000278 14 6 -0.000000461 -0.000000244 -0.000000442 15 6 0.000001283 -0.000000450 -0.000000945 16 6 0.000000129 -0.000000582 -0.000000627 17 6 -0.000000120 -0.000001434 -0.000000744 18 6 -0.000000109 -0.000000342 -0.000000887 19 6 -0.000001013 0.000000578 -0.000000402 20 6 -0.000000199 -0.000000515 -0.000000465 21 6 -0.000000457 -0.000000762 -0.000000041 22 6 -0.000000585 -0.000000613 0.000000116 23 6 0.000000102 -0.000000376 -0.000000324 24 6 0.000000574 -0.000000164 0.000000172 25 6 0.000000138 -0.000000036 -0.000000125 26 6 0.000000139 0.000000453 0.000000339 27 6 0.000000308 0.000000999 0.000000305 28 6 0.000001455 0.000000664 0.000000299 29 6 0.000000160 0.000000839 0.000000618 30 6 0.000000275 0.000000470 -0.000000266 31 6 0.000000652 -0.000000233 0.000000275 32 1 -0.000001139 0.000000949 0.000001324 33 1 -0.000000846 0.000000178 0.000000817 34 1 0.000000317 0.000000326 -0.000000330 35 1 0.000000269 -0.000000858 -0.000000382 36 1 -0.000000541 -0.000001384 -0.000000995 37 1 -0.000000634 -0.000001203 -0.000000578 38 1 -0.000000764 -0.000000802 -0.000000421 39 1 0.000000191 0.000000460 0.000000100 40 1 0.000000349 0.000000100 -0.000000062 41 1 0.000000763 0.000000761 0.000000354 42 1 0.000000823 0.000000962 0.000000229 43 1 0.000000417 0.000000126 -0.000000106 44 1 -0.000000457 -0.000000432 0.000000278 45 1 -0.000000552 -0.000000401 -0.000000157 46 1 0.000000884 -0.000000057 -0.000000447 47 1 0.000000998 -0.000000424 -0.000000844 48 1 0.000000948 0.000000014 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001455 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000158 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= -7.32D-11 DEPred=-1.21D-10 R= 6.03D-01 Trust test= 6.03D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00263 0.00318 0.00364 0.00765 Eigenvalues --- 0.00968 0.01140 0.01312 0.01520 0.01624 Eigenvalues --- 0.01802 0.01878 0.02024 0.02067 0.02079 Eigenvalues --- 0.02139 0.02147 0.02181 0.02183 0.02185 Eigenvalues --- 0.02192 0.02212 0.02216 0.02218 0.02237 Eigenvalues --- 0.02246 0.02263 0.02269 0.02278 0.02331 Eigenvalues --- 0.02394 0.02485 0.02526 0.03196 0.04366 Eigenvalues --- 0.04748 0.04871 0.05198 0.05512 0.05592 Eigenvalues --- 0.05628 0.05959 0.06047 0.06595 0.07232 Eigenvalues --- 0.07290 0.08202 0.08411 0.09547 0.12585 Eigenvalues --- 0.15397 0.15491 0.15766 0.15922 0.15943 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16014 0.16026 0.16259 0.16609 0.18662 Eigenvalues --- 0.19122 0.19417 0.20519 0.21672 0.22032 Eigenvalues --- 0.22278 0.22914 0.23321 0.23390 0.23723 Eigenvalues --- 0.24005 0.24494 0.24688 0.24951 0.24983 Eigenvalues --- 0.24998 0.25160 0.25454 0.25820 0.26660 Eigenvalues --- 0.26906 0.28618 0.29161 0.30320 0.31313 Eigenvalues --- 0.32344 0.33598 0.34043 0.34447 0.34505 Eigenvalues --- 0.34557 0.34621 0.34707 0.34807 0.35341 Eigenvalues --- 0.35420 0.35454 0.35487 0.35493 0.35539 Eigenvalues --- 0.35678 0.35838 0.35968 0.36230 0.36412 Eigenvalues --- 0.39580 0.39837 0.40823 0.41825 0.42407 Eigenvalues --- 0.43087 0.43940 0.45503 0.45576 0.46727 Eigenvalues --- 0.46776 0.46889 0.47029 0.47672 0.47841 Eigenvalues --- 0.47929 0.48174 0.50579 0.51024 0.52338 Eigenvalues --- 0.53132 0.53955 0.54556 0.56282 0.59475 Eigenvalues --- 0.63890 0.67399 1.26718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.59796526D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38136656D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87901 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20879 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86940 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91142 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A41 2.16197 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A53 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A64 2.08101 -0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14070 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13521 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A80 2.08007 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11796 -0.00000 0.00000 -0.00001 -0.00001 3.11795 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00001 -0.00001 -0.88148 D7 -2.97791 -0.00000 0.00000 -0.00001 -0.00001 -2.97792 D8 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10636 D10 -0.00550 -0.00000 0.00000 -0.00000 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0.01283 D29 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D30 0.89636 -0.00000 0.00000 -0.00000 -0.00000 0.89635 D31 3.01551 -0.00000 0.00000 -0.00000 -0.00000 3.01551 D32 -1.15455 0.00000 0.00000 0.00000 0.00000 -1.15455 D33 3.02986 -0.00000 0.00000 0.00000 0.00000 3.02986 D34 -1.13417 -0.00000 0.00000 0.00000 0.00000 -1.13417 D35 0.97895 0.00000 0.00000 0.00001 0.00001 0.97896 D36 -1.16443 -0.00000 0.00000 0.00000 0.00000 -1.16443 D37 0.95473 -0.00000 0.00000 0.00000 0.00000 0.95473 D38 3.06785 0.00000 0.00000 0.00000 0.00000 3.06785 D39 -1.04155 -0.00000 0.00000 -0.00000 -0.00000 -1.04156 D40 1.08682 0.00000 0.00000 -0.00000 -0.00000 1.08682 D41 -3.13241 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D42 3.12619 -0.00000 0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 0.00000 0.00000 -0.00000 -0.00000 -1.02862 D44 1.03534 0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089 D46 -3.13392 0.00000 0.00000 -0.00000 -0.00000 -3.13392 D47 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-0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.532002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972133 6.683887 2 9 0 -2.022718 10.800288 2.799955 3 9 0 2.363362 9.401671 -0.057871 4 8 0 1.083665 8.433646 4.451399 5 7 0 1.115804 11.188033 5.100699 6 7 0 2.092489 10.915194 5.989030 7 7 0 2.736824 12.567177 4.584377 8 7 0 -0.483745 7.382295 6.488685 9 7 0 3.757614 4.217050 11.984183 10 6 0 3.038574 11.766982 5.638109 11 6 0 1.518616 12.169517 4.271780 12 6 0 -0.113287 10.433299 5.104932 13 6 0 -0.057447 9.194438 4.170709 14 6 0 -1.348436 8.333693 4.370287 15 6 0 -1.349788 7.107170 3.450945 16 6 0 -1.467940 7.888967 5.800948 17 6 0 -2.181504 7.280191 8.044546 18 6 0 -0.860944 7.037298 7.767576 19 6 0 2.977496 4.699691 11.271011 20 6 0 0.126034 6.446914 8.681543 21 6 0 -0.110916 6.377397 10.061342 22 6 0 0.818107 5.803911 10.912876 23 6 0 2.015371 5.291668 10.394971 24 6 0 2.267385 5.364790 9.019362 25 6 0 1.329207 5.937593 8.175651 26 6 0 0.054295 9.652227 2.721914 27 6 0 1.172045 9.309955 1.960961 28 6 0 1.278449 9.746381 0.649450 29 6 0 0.303701 10.525244 0.045851 30 6 0 -0.815977 10.874532 0.793109 31 6 0 -0.919921 10.436969 2.102815 32 1 0 3.979985 11.816113 6.168284 33 1 0 0.898778 12.558104 3.475569 34 1 0 0.937435 8.020064 5.322184 35 1 0 -2.212723 8.960737 4.132444 36 1 0 -2.731549 7.071913 8.950875 37 1 0 -1.022436 6.792038 10.479765 38 1 0 0.628978 5.756713 11.979928 39 1 0 3.195430 4.970082 8.619773 40 1 0 1.519406 5.989320 7.109473 41 1 0 1.954077 8.706423 2.404517 42 1 0 0.422945 10.848263 -0.982147 43 1 0 -1.610937 11.481370 0.373714 44 1 0 -0.936748 11.089837 4.817267 45 1 0 -0.268737 10.108207 6.135433 46 1 0 -0.459633 6.501020 3.633317 47 1 0 -2.235853 6.493277 3.632627 48 1 0 -1.352899 7.413215 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895336 0.000000 3 F 8.709010 5.418579 0.000000 4 O 4.643134 4.240034 4.786252 0.000000 5 N 5.428741 3.910766 5.599851 2.830066 0.000000 6 N 5.889411 5.207527 6.239321 3.088708 1.348142 7 N 7.615177 5.381385 5.631196 4.453841 2.190054 8 N 2.554264 5.259073 7.418982 2.777165 4.355307 9 N 9.345454 12.692569 13.184661 9.037284 10.146729 10 C 7.175860 5.882712 6.204417 4.042410 2.078711 11 C 6.595900 4.072113 5.207729 3.765392 1.346356 12 C 4.081861 3.015548 5.818297 2.420416 1.442326 13 C 4.030189 2.884443 4.876900 1.399904 2.493155 14 C 2.843376 3.000782 5.875934 2.435505 3.840994 15 C 3.714435 3.809953 5.600358 2.946547 5.045222 16 C 1.736838 4.217764 7.161907 2.937456 4.248520 17 C 1.714132 6.318389 9.529200 4.990240 5.899975 18 C 2.541608 6.339328 8.787720 4.090027 5.314919 19 C 8.186563 11.574896 12.281260 8.002257 9.145339 20 C 3.981020 7.626407 9.492817 4.770564 6.023312 21 C 4.698408 8.714625 10.847430 6.093163 7.018193 22 C 6.072019 9.942513 11.648561 6.981168 7.928354 23 C 6.761970 10.214467 11.237220 6.787204 7.975315 24 C 6.292199 9.307559 9.934877 5.628974 7.112820 25 C 4.977260 7.986196 8.992230 4.490058 6.088349 26 C 5.254876 2.374472 3.622399 2.352799 3.023925 27 C 6.417187 3.623743 2.345918 2.641593 3.659002 28 C 7.585369 4.078370 1.340210 4.026914 4.681713 29 C 7.825733 3.615655 2.348484 4.938824 5.162392 30 C 6.908515 2.342897 3.605784 4.790580 4.731320 31 C 5.588277 1.354314 4.064524 3.680151 3.700754 32 H 7.951313 6.957728 6.870808 4.772572 3.120537 33 H 6.798867 3.475847 4.959160 4.242356 2.136643 34 H 4.129967 4.780565 5.734727 0.975038 3.180707 35 H 2.836822 2.279381 6.220427 3.353466 4.120371 36 H 2.449982 7.227520 10.608647 6.054375 6.824106 37 H 4.422724 8.720443 11.371701 6.593310 7.268507 38 H 6.770981 10.804677 12.696551 8.003215 8.778384 39 H 7.117951 9.751444 9.779204 5.816456 7.441212 40 H 4.918267 7.366411 7.982933 3.637300 5.587905 41 H 6.558435 4.511712 2.591184 2.240927 3.759054 42 H 8.859644 4.504206 2.590779 5.982504 6.131600 43 H 7.345508 2.553445 4.506270 5.759950 5.464938 44 H 4.159704 2.309268 6.124345 3.357273 2.074354 45 H 3.480443 3.831558 6.766399 2.732969 2.038051 46 H 4.210518 4.649886 5.477951 2.605009 5.157839 47 H 3.467488 4.391938 6.575052 3.931237 5.952275 48 H 4.608112 3.475538 4.880067 3.343434 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400911 6.393861 0.000000 9 N 9.142190 11.203738 7.629443 0.000000 10 C 1.320518 1.357098 5.688207 9.888941 0.000000 11 C 2.202635 1.319045 5.642837 11.302035 2.083065 12 C 2.424726 3.598270 3.370554 10.047373 3.463700 13 C 3.299927 4.399369 2.972979 10.018955 4.284460 14 C 4.596133 5.887068 2.477995 10.049373 5.713204 15 C 5.726446 6.913518 3.170739 10.356374 6.764263 16 C 4.676546 6.406695 1.303203 8.889419 5.947621 17 C 5.975401 8.007181 2.305106 7.757364 7.291876 18 C 5.188841 7.325043 1.377267 6.860368 6.489283 19 C 8.204575 10.327939 6.484382 1.161955 9.037695 20 C 5.575132 7.814129 2.460771 5.391484 6.785905 21 C 6.483079 8.741861 3.729973 4.830108 7.650615 22 C 7.210654 9.459024 4.874380 3.508066 8.265099 23 C 7.144390 9.338979 5.086784 2.591488 8.099653 24 C 6.326175 8.471354 4.247749 3.511161 7.281186 25 C 5.490030 7.670073 2.867022 4.833460 6.583528 26 C 4.052576 4.377404 4.430648 11.359812 4.677853 27 C 4.432759 4.465461 5.192090 11.536369 4.800243 28 C 5.526292 5.056422 6.541475 12.852857 5.662825 29 C 6.218778 5.539657 7.211678 13.937237 6.347818 30 C 5.954697 5.464536 6.689221 13.801447 6.255242 31 C 4.940241 4.905887 5.362568 12.578082 5.471465 32 H 2.099149 2.149025 6.299705 9.571827 1.081551 33 H 3.231344 2.146614 6.146482 12.253271 3.143435 34 H 3.187572 4.945543 1.946080 8.173038 4.307435 35 H 5.079534 6.140739 3.321553 10.945195 6.141512 36 H 6.842125 8.897603 3.348334 7.711060 8.143244 37 H 6.846158 9.068620 4.070297 5.634067 8.042606 38 H 8.040065 10.272274 5.833902 3.486968 9.063562 39 H 6.594062 8.614557 4.888419 3.493187 7.423798 40 H 5.084098 7.150274 2.517613 5.649186 6.152574 41 H 4.212667 4.502211 4.937279 10.732065 4.582496 42 H 7.168624 6.268564 8.285430 14.940506 7.177281 43 H 6.750385 6.149121 7.447539 14.710359 7.029465 44 H 3.252661 3.966347 4.092031 10.983484 4.115276 45 H 2.499610 4.181591 2.757102 9.226327 3.733253 46 H 5.616729 6.922436 2.988370 9.630091 6.632270 47 H 6.621219 7.907314 3.466599 10.528597 7.723569 48 H 6.082929 6.931980 4.178296 11.320462 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789909 2.544335 1.564405 0.000000 15 C 5.876126 3.915066 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520203 1.502949 2.479451 17 C 7.199317 4.781312 4.814828 3.912039 4.671494 18 C 6.650005 4.379668 4.270400 3.668768 4.344784 19 C 10.340012 8.969266 8.934647 8.918501 9.256067 20 C 7.357545 5.361034 5.284901 4.931625 5.474773 21 C 8.350032 6.404400 6.529788 6.143830 6.764962 22 C 9.225823 7.485382 7.597308 7.341606 7.879001 23 C 9.221986 7.678025 7.633454 7.540950 7.927158 24 C 8.330936 6.832287 6.601552 6.595638 6.864918 25 C 7.356151 5.632182 5.345036 5.233724 5.555877 26 C 3.298950 2.513351 1.523504 2.534426 2.996706 27 C 3.692843 3.577504 2.531399 3.620878 3.664963 28 C 4.364693 4.718062 3.806380 4.768736 4.660626 29 C 4.694479 5.077070 4.349244 5.121835 5.100188 30 C 4.385027 4.390932 3.847891 4.419907 4.641343 31 C 3.694942 3.108598 2.562017 3.122310 3.617983 32 H 3.127292 4.449467 5.211942 6.614537 7.613445 33 H 1.081274 2.862498 3.565366 4.867868 5.896552 34 H 4.319616 2.641007 1.922197 2.495932 3.092943 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120554 5.739816 5.874174 4.948422 5.670955 37 H 8.597284 6.555468 6.819598 6.309414 7.043492 38 H 10.066332 8.347873 8.559967 8.273912 8.859051 39 H 8.576048 7.290299 6.944103 7.072392 7.207145 40 H 6.800539 5.141286 4.625536 4.606923 4.781913 41 H 3.958448 3.814228 2.720997 3.861317 3.816824 42 H 5.527202 6.124727 5.433033 6.173281 6.065531 43 H 5.046045 5.072064 4.696867 5.094053 5.354547 44 H 2.737166 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725874 4.169097 46 H 6.037629 4.212889 2.775796 2.166053 1.092270 47 H 6.835515 4.711343 3.511589 2.172277 1.093154 48 H 5.862119 4.238384 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698428 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401721 22 C 5.975389 4.405041 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429534 2.800005 24 C 5.539161 4.940814 3.761741 2.452863 2.422912 25 C 4.155852 3.760964 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756233 10.303387 6.767300 27 C 4.871779 7.237143 6.558566 10.544725 7.379523 28 C 6.126221 8.528823 7.910996 11.881641 8.759513 29 C 6.573417 8.982524 8.552614 12.926348 9.551938 30 C 5.866610 8.207758 7.960501 12.739919 9.094975 31 C 4.524249 6.845510 6.606872 11.496175 7.764935 32 H 6.725868 7.877746 6.987803 8.813981 7.070905 33 H 5.727965 7.630207 7.210912 11.262533 8.065107 34 H 2.456060 4.205526 3.190601 7.111629 3.797165 35 H 2.118325 4.257905 4.329100 9.800716 5.699420 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826288 2.740807 2.728040 4.582952 2.161410 38 H 6.864645 5.070209 4.647975 2.671217 3.407150 39 H 6.181641 5.880384 4.631824 2.673887 3.406765 40 H 3.774272 4.029571 2.682801 4.594297 2.149950 41 H 4.890213 7.137724 6.282732 9.783456 6.917238 42 H 7.638277 10.049651 9.629615 13.945270 10.622944 43 H 6.510045 8.764538 8.659184 13.630700 9.868274 44 H 3.390482 5.145692 5.013297 9.889696 6.133422 45 H 2.544602 3.911658 3.527759 8.134141 4.477007 46 H 2.764364 4.799051 4.188167 8.566973 5.082374 47 H 2.690587 4.481877 4.391371 9.420238 5.574246 48 H 3.434104 5.704707 5.401274 10.236044 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385687 0.000000 26 C 8.038594 9.082114 9.040802 7.933330 6.720651 27 C 8.709882 9.620519 9.380317 8.159970 7.072475 28 C 10.092774 11.004222 10.740703 9.499040 8.435233 29 C 10.848345 11.859504 11.722816 10.536140 9.391052 30 C 10.325767 11.436394 11.462140 10.369938 9.136581 31 C 8.970661 10.104610 10.190678 9.150112 7.885576 32 H 7.840343 8.285843 8.018289 7.258182 6.753750 33 H 9.088070 10.046849 10.095841 9.184253 8.130634 34 H 5.124159 6.015098 5.859970 4.742190 3.554215 35 H 6.800225 8.070052 8.399886 7.542160 6.167025 36 H 2.929711 4.249393 5.271427 5.282831 4.286886 37 H 1.085299 2.133443 3.389185 3.872046 3.401359 38 H 2.147944 1.084711 2.156489 3.406308 3.872410 39 H 3.871767 3.406649 2.155756 1.084773 2.148514 40 H 3.394419 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061301 8.689745 7.417604 6.431398 42 H 11.926118 12.926454 12.761285 11.554247 10.430785 43 H 11.052182 12.215062 12.324289 11.278349 10.012399 44 H 7.098549 8.256935 8.569980 7.791035 6.554305 45 H 5.418174 6.521669 6.823479 6.103194 4.910188 46 H 6.438663 7.423649 7.301243 6.143055 4.914285 47 H 6.771792 7.924893 8.077504 7.111228 5.801509 48 H 7.828308 8.929712 8.929463 7.816217 6.535082 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386309 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654283 5.645079 6.483796 7.257106 7.265007 33 H 3.118537 3.594326 4.004608 4.031079 3.601442 34 H 3.194573 3.607864 4.993086 5.875137 5.633380 35 H 2.758101 4.036576 4.993673 5.047803 4.094468 36 H 7.295128 8.312988 9.599298 10.021860 9.202091 37 H 8.338122 9.150174 10.519378 11.160736 10.513833 38 H 10.060621 10.644254 12.029921 12.855617 12.386480 39 H 8.159286 8.201729 9.487566 10.617630 10.592950 40 H 5.900348 6.136322 7.476996 8.482175 8.319601 41 H 2.145800 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971583 4.907411 4.962247 4.031723 45 H 3.458956 4.487680 5.711455 6.130629 5.424680 46 H 3.320374 3.653665 4.738857 5.444903 5.226985 47 H 4.006637 4.726723 5.642017 5.964147 5.410574 48 H 2.663789 3.188635 3.929218 4.240287 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937912 4.899520 0.000000 35 H 2.823117 7.116702 4.801455 3.496262 0.000000 36 H 7.842290 8.677265 8.559004 5.246697 5.201357 37 H 9.136155 8.297855 9.273476 5.652414 6.812380 38 H 11.039078 9.039954 10.892926 7.038711 8.940024 39 H 9.449535 7.313922 9.450689 5.027427 8.081434 40 H 7.127308 6.394669 7.532553 2.767130 5.623238 41 H 3.368335 5.285869 4.134761 3.165033 4.518034 42 H 3.389608 8.044746 4.798042 6.928781 6.055456 43 H 2.134963 8.059001 4.132738 6.554556 4.565500 44 H 2.791912 5.150435 2.706496 3.631944 2.574910 45 H 4.098064 4.579264 3.799995 2.544911 3.017902 46 H 4.248058 7.374719 6.209544 2.666752 3.061480 47 H 4.429978 8.567309 6.828815 3.905822 2.517680 48 H 3.069203 7.874692 5.717751 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310174 0.000000 38 H 4.711481 2.459584 0.000000 39 H 6.297333 4.956762 4.300710 0.000000 40 H 4.757456 4.296997 4.956642 2.475663 0.000000 41 H 8.214714 8.816697 10.106689 7.357351 5.450523 42 H 11.084971 12.244081 13.927732 11.594678 9.501888 43 H 9.709108 11.156543 13.133663 11.554027 9.237538 44 H 6.037527 7.109311 9.066279 8.305742 6.107551 45 H 4.817805 5.517088 7.341629 6.676282 4.594719 46 H 5.810675 6.875703 8.450147 6.369302 4.032629 47 H 5.372550 6.960241 8.855914 7.529316 5.142413 48 H 6.701207 8.108446 9.920200 8.081961 5.695509 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525047 0.000000 44 H 4.456332 5.961572 4.511429 0.000000 45 H 4.563511 7.189301 6.073259 1.774090 0.000000 46 H 3.492814 6.401561 6.062541 4.763048 4.394181 47 H 4.895078 6.879771 5.991002 4.921323 4.816774 48 H 3.550843 5.138578 4.553024 4.418677 4.730499 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437490953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000078 -0.000001169 -0.000001013 2 9 0.000000115 -0.000000434 -0.000000176 3 9 0.000001151 0.000001355 0.000000502 4 8 0.000000277 0.000000317 0.000000306 5 7 -0.000000526 0.000000112 0.000000090 6 7 -0.000000868 0.000000692 0.000000921 7 7 -0.000000914 0.000000645 0.000001040 8 7 0.000000032 -0.000000424 -0.000000246 9 7 -0.000000318 0.000000121 0.000000165 10 6 -0.000000912 0.000000770 0.000001171 11 6 -0.000000949 0.000000816 0.000001166 12 6 -0.000000852 -0.000000459 0.000000047 13 6 0.000000077 0.000000329 -0.000000372 14 6 0.000000386 -0.000000372 -0.000000343 15 6 0.000001069 -0.000000223 -0.000000566 16 6 0.000000103 -0.000000406 -0.000000610 17 6 -0.000000178 -0.000001045 -0.000000759 18 6 -0.000000085 -0.000000821 -0.000000409 19 6 0.000000058 -0.000000140 0.000000296 20 6 0.000000029 -0.000000589 -0.000000276 21 6 -0.000000436 -0.000000731 -0.000000674 22 6 -0.000000214 -0.000000744 -0.000000300 23 6 -0.000000467 -0.000000071 -0.000000183 24 6 0.000000176 0.000000002 0.000000223 25 6 -0.000000190 0.000000057 -0.000000043 26 6 -0.000000044 0.000000322 0.000000155 27 6 0.000000752 0.000000787 0.000000060 28 6 0.000000533 0.000000997 0.000000693 29 6 0.000000713 0.000000717 0.000000174 30 6 0.000000497 0.000000314 -0.000000084 31 6 0.000000103 0.000000134 0.000000274 32 1 -0.000001128 0.000001015 0.000001295 33 1 -0.000000776 0.000000380 0.000000685 34 1 0.000000167 0.000000089 0.000000328 35 1 0.000000113 -0.000000483 -0.000000613 36 1 -0.000000330 -0.000001367 -0.000001002 37 1 -0.000000677 -0.000001096 -0.000000590 38 1 -0.000000650 -0.000000844 -0.000000341 39 1 0.000000292 0.000000405 0.000000205 40 1 0.000000337 0.000000138 -0.000000111 41 1 0.000000667 0.000000933 0.000000329 42 1 0.000000783 0.000000927 0.000000389 43 1 0.000000329 0.000000129 -0.000000052 44 1 -0.000000599 -0.000000208 -0.000000054 45 1 -0.000000508 -0.000000308 0.000000190 46 1 0.000000962 -0.000000000 -0.000000498 47 1 0.000000937 -0.000000547 -0.000000872 48 1 0.000001042 -0.000000024 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000095 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -1.07D-10 DEPred=-2.53D-11 R= 4.22D+00 Trust test= 4.22D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00270 0.00319 0.00364 0.00766 Eigenvalues --- 0.00965 0.01130 0.01313 0.01485 0.01629 Eigenvalues --- 0.01802 0.01879 0.02021 0.02061 0.02078 Eigenvalues --- 0.02139 0.02148 0.02181 0.02183 0.02185 Eigenvalues --- 0.02194 0.02212 0.02215 0.02218 0.02237 Eigenvalues --- 0.02245 0.02264 0.02269 0.02289 0.02349 Eigenvalues --- 0.02416 0.02484 0.02524 0.03173 0.04375 Eigenvalues --- 0.04724 0.04890 0.05182 0.05520 0.05536 Eigenvalues --- 0.05626 0.05953 0.06053 0.06594 0.07227 Eigenvalues --- 0.07303 0.08315 0.08453 0.09551 0.12605 Eigenvalues --- 0.15183 0.15540 0.15617 0.15907 0.15942 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16014 0.16031 0.16188 0.16670 0.18653 Eigenvalues --- 0.19120 0.19374 0.20339 0.21995 0.22152 Eigenvalues --- 0.22309 0.22916 0.23277 0.23389 0.23750 Eigenvalues --- 0.24058 0.24565 0.24695 0.24944 0.24976 Eigenvalues --- 0.25026 0.25192 0.25479 0.25795 0.26621 Eigenvalues --- 0.27096 0.28519 0.29183 0.30330 0.31449 Eigenvalues --- 0.32200 0.33664 0.34066 0.34478 0.34541 Eigenvalues --- 0.34590 0.34638 0.34771 0.34835 0.35346 Eigenvalues --- 0.35420 0.35453 0.35488 0.35497 0.35515 Eigenvalues --- 0.35666 0.35843 0.35978 0.36261 0.36510 Eigenvalues --- 0.39151 0.39930 0.41020 0.41844 0.42412 Eigenvalues --- 0.42992 0.43927 0.45540 0.45829 0.46765 Eigenvalues --- 0.46793 0.46905 0.47046 0.47626 0.47827 Eigenvalues --- 0.47954 0.48171 0.50542 0.51321 0.52355 Eigenvalues --- 0.53212 0.54077 0.54546 0.56323 0.59464 Eigenvalues --- 0.63855 0.67481 1.26712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.21413783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34367174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86940 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 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0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 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=-9.345914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972150 6.683889 2 9 0 -2.022718 10.800281 2.799957 3 9 0 2.363361 9.401677 -0.057878 4 8 0 1.083672 8.433650 4.451401 5 7 0 1.115799 11.188039 5.100698 6 7 0 2.092482 10.915207 5.989034 7 7 0 2.736813 12.567192 4.584383 8 7 0 -0.483741 7.382292 6.488684 9 7 0 3.757603 4.217027 11.984184 10 6 0 3.038564 11.767000 5.638116 11 6 0 1.518607 12.169528 4.271784 12 6 0 -0.113289 10.433300 5.104928 13 6 0 -0.057443 9.194438 4.170707 14 6 0 -1.348428 8.333690 4.370285 15 6 0 -1.349776 7.107164 3.450947 16 6 0 -1.467934 7.888968 5.800948 17 6 0 -2.181497 7.280207 8.044549 18 6 0 -0.860939 7.037302 7.767577 19 6 0 2.977489 4.699673 11.271012 20 6 0 0.126036 6.446913 8.681544 21 6 0 -0.110907 6.377412 10.061344 22 6 0 0.818113 5.803920 10.912878 23 6 0 2.015367 5.291655 10.394972 24 6 0 2.267374 5.364762 9.019361 25 6 0 1.329199 5.937570 8.175650 26 6 0 0.054297 9.652225 2.721911 27 6 0 1.172048 9.309957 1.960957 28 6 0 1.278448 9.746383 0.649445 29 6 0 0.303696 10.525242 0.045848 30 6 0 -0.815981 10.874528 0.793108 31 6 0 -0.919922 10.436965 2.102814 32 1 0 3.979973 11.816135 6.168294 33 1 0 0.898769 12.558112 3.475571 34 1 0 0.937441 8.020067 5.322186 35 1 0 -2.212717 8.960731 4.132438 36 1 0 -2.731541 7.071936 8.950880 37 1 0 -1.022419 6.792070 10.479769 38 1 0 0.628989 5.756734 11.979932 39 1 0 3.195411 4.970037 8.619770 40 1 0 1.519393 5.989286 7.109471 41 1 0 1.954083 8.706428 2.404511 42 1 0 0.422937 10.848261 -0.982151 43 1 0 -1.610944 11.481363 0.373714 44 1 0 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6.318377 9.529202 4.990237 5.899963 18 C 2.541608 6.339321 8.787725 4.090027 5.314918 19 C 8.186564 11.574898 12.281276 8.002263 9.145357 20 C 3.981020 7.626403 9.492826 4.770566 6.023318 21 C 4.698409 8.714617 10.847434 6.093159 7.018187 22 C 6.072019 9.942507 11.648568 6.981166 7.928354 23 C 6.761971 10.214467 11.237234 6.787209 7.975330 24 C 6.292200 9.307564 9.934896 5.628985 7.112847 25 C 4.977260 7.986199 8.992247 4.490069 6.088373 26 C 5.254870 2.374471 3.622399 2.352802 3.023927 27 C 6.417185 3.623743 2.345918 2.641598 3.659007 28 C 7.585365 4.078370 1.340210 4.026919 4.681718 29 C 7.825726 3.615655 2.348484 4.938829 5.162395 30 C 6.908505 2.342898 3.605784 4.790583 4.731321 31 C 5.588267 1.354314 4.064524 3.680152 3.700754 32 H 7.951297 6.957726 6.870826 4.772576 3.120538 33 H 6.798851 3.475847 4.959170 4.242361 2.136643 34 H 4.129963 4.780562 5.734735 0.975039 3.180709 35 H 2.836820 2.279375 6.220424 3.353466 4.120370 36 H 2.449982 7.227506 10.608649 6.054372 6.824091 37 H 4.422725 8.720429 11.371700 6.593301 7.268488 38 H 6.770982 10.804668 12.696555 8.003211 8.778377 39 H 7.117951 9.751454 9.779229 5.816473 7.441250 40 H 4.918266 7.366419 7.982955 3.637320 5.587941 41 H 6.558436 4.511712 2.591184 2.240934 3.759061 42 H 8.859636 4.504206 2.590779 5.982509 6.131604 43 H 7.345496 2.553446 4.506269 5.759952 5.464938 44 H 4.159688 2.309258 6.124343 3.357273 2.074354 45 H 3.480424 3.831550 6.766401 2.732968 2.038051 46 H 4.210524 4.649889 5.477960 2.605013 5.157843 47 H 3.467500 4.391936 6.575053 3.931239 5.952275 48 H 4.608118 3.475543 4.880064 3.343433 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393867 0.000000 9 N 9.142213 11.203764 7.629444 0.000000 10 C 1.320518 1.357098 5.688213 9.888968 0.000000 11 C 2.202635 1.319045 5.642843 11.302057 2.083065 12 C 2.424727 3.598270 3.370559 10.047388 3.463701 13 C 3.299930 4.399371 2.972982 10.018963 4.284463 14 C 4.596133 5.887069 2.477994 10.049375 5.713206 15 C 5.726449 6.913523 3.170734 10.356368 6.764267 16 C 4.676543 6.406692 1.303203 8.889421 5.947619 17 C 5.975388 8.007168 2.305106 7.757364 7.291863 18 C 5.188840 7.325042 1.377267 6.860368 6.489281 19 C 8.204596 10.327962 6.484383 1.161955 9.037719 20 C 5.575139 7.814135 2.460772 5.391484 6.785912 21 C 6.483072 8.741853 3.729972 4.830108 7.650606 22 C 7.210653 9.459023 4.874380 3.508066 8.265098 23 C 7.144408 9.338997 5.086785 2.591488 8.099672 24 C 6.326208 8.471388 4.247751 3.511161 7.281223 25 C 5.490060 7.670102 2.867024 4.833461 6.583560 26 C 4.052581 4.377411 4.430650 11.359822 4.677860 27 C 4.432768 4.465472 5.192094 11.536383 4.800255 28 C 5.526302 5.056435 6.541479 12.852871 5.662838 29 C 6.218785 5.539668 7.211681 13.937250 6.347829 30 C 5.954701 5.464543 6.689222 13.801456 6.255248 31 C 4.940242 4.905891 5.362568 12.578089 5.471468 32 H 2.099149 2.149025 6.299711 9.571858 1.081551 33 H 3.231344 2.146615 6.146487 12.253291 3.143435 34 H 3.187576 4.945548 1.946081 8.173044 4.307440 35 H 5.079534 6.140739 3.321554 10.945198 6.141512 36 H 6.842109 8.897586 3.348333 7.711059 8.143227 37 H 6.846135 9.068597 4.070295 5.634068 8.042582 38 H 8.040057 10.272264 5.833902 3.486967 9.063552 39 H 6.594109 8.614606 4.888422 3.493188 7.423851 40 H 5.084143 7.150317 2.517615 5.649187 6.152621 41 H 4.212679 4.502223 4.937286 10.732080 4.582510 42 H 7.168632 6.268577 8.285432 14.940519 7.177292 43 H 6.750386 6.149126 7.447539 14.710367 7.029470 44 H 3.252661 3.966346 4.092035 10.983499 4.115276 45 H 2.499610 4.181591 2.757107 9.226343 3.733253 46 H 5.616735 6.922444 2.988363 9.630081 6.632278 47 H 6.621221 7.907318 3.466595 10.528589 7.723573 48 H 6.082930 6.931984 4.178292 11.320455 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368280 1.552632 0.000000 14 C 4.789911 2.544333 1.564405 0.000000 15 C 5.876132 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520203 1.502948 2.479452 17 C 7.199305 4.781302 4.814825 3.912039 4.671497 18 C 6.650004 4.379667 4.270400 3.668768 4.344783 19 C 10.340032 8.969279 8.934655 8.918502 9.256061 20 C 7.357551 5.361039 5.284904 4.931625 5.474769 21 C 8.350026 6.404397 6.529786 6.143829 6.764960 22 C 9.225822 7.485383 7.597308 7.341605 7.878998 23 C 9.222002 7.678036 7.633461 7.540951 7.927152 24 C 8.330965 6.832307 6.601563 6.595640 6.864909 25 C 7.356177 5.632201 5.345048 5.233725 5.555869 26 C 3.298958 2.513350 1.523504 2.534425 2.996707 27 C 3.692854 3.577505 2.531400 3.620879 3.664965 28 C 4.364705 4.718063 3.806380 4.768735 4.660628 29 C 4.694488 5.077068 4.349244 5.121833 5.100189 30 C 4.385033 4.390929 3.847890 4.419905 4.641345 31 C 3.694946 3.108594 2.562015 3.122308 3.617984 32 H 3.127292 4.449468 5.211945 6.614538 7.613449 33 H 1.081274 2.862498 3.565370 4.867870 5.896558 34 H 4.319621 2.641008 1.922198 2.495931 3.092942 35 H 4.923269 2.742589 2.168246 1.093959 2.155181 36 H 8.120538 5.739804 5.874170 4.948421 5.670959 37 H 8.597264 6.555455 6.819591 6.309411 7.043493 38 H 10.066324 8.347869 8.559965 8.273911 8.859050 39 H 8.576091 7.290326 6.944119 7.072395 7.207134 40 H 6.800578 5.141313 4.625553 4.606926 4.781901 41 H 3.958460 3.814232 2.720999 3.861319 3.816826 42 H 5.527212 6.124726 5.433033 6.173279 6.065532 43 H 5.046049 5.072060 4.696866 5.094050 5.354549 44 H 2.737164 1.091734 2.187177 2.822339 4.230728 45 H 3.304062 1.091687 2.177098 2.725871 4.169094 46 H 6.037638 4.212889 2.775799 2.166054 1.092270 47 H 6.835518 4.711341 3.511589 2.172277 1.093154 48 H 5.862124 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429534 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756234 10.303395 6.767304 27 C 4.871780 7.237144 6.558570 10.544737 7.379530 28 C 6.126221 8.528822 7.910999 11.881654 8.759519 29 C 6.573415 8.982520 8.552614 12.926359 9.551942 30 C 5.866606 8.207752 7.960499 12.739927 9.094977 31 C 4.524245 6.845503 6.606870 11.496181 7.764936 32 H 6.725865 7.877733 6.987802 8.814008 7.070912 33 H 5.727963 7.630196 7.210911 11.262551 8.065112 34 H 2.456059 4.205523 3.190601 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603307 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029570 2.682801 4.594298 2.149949 41 H 4.890217 7.137728 6.282739 9.783471 6.917248 42 H 7.638274 10.049647 9.629616 13.945282 10.622948 43 H 6.510040 8.764529 8.659180 13.630706 9.868274 44 H 3.390478 5.145683 5.013297 9.889710 6.133427 45 H 2.544596 3.911645 3.527758 8.134155 4.477012 46 H 2.764363 4.799053 4.188164 8.566963 5.082367 47 H 2.690589 4.481884 4.391372 9.420231 5.574243 48 H 3.434104 5.704710 5.401272 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038593 9.082115 9.040809 7.933342 6.720662 27 C 8.709884 9.620524 9.380328 8.159986 7.072490 28 C 10.092776 11.004226 10.740714 9.499056 8.435247 29 C 10.848344 11.859506 11.722825 10.536154 9.391064 30 C 10.325764 11.436393 11.462146 10.369949 9.136590 31 C 8.970656 10.104608 10.190682 9.150121 7.885584 32 H 7.840334 8.285841 8.018311 7.258222 6.753784 33 H 9.088065 10.046849 10.095855 9.184279 8.130658 34 H 5.124155 6.015097 5.859975 4.742201 3.554226 35 H 6.800226 8.070053 8.399889 7.542163 6.167028 36 H 2.929713 4.249394 5.271426 5.282829 4.286884 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265325 9.061308 8.689758 7.417623 6.431416 42 H 11.926117 12.926457 12.761294 11.554262 10.430797 43 H 11.052177 12.215059 12.324294 11.278359 10.012407 44 H 7.098547 8.256938 8.569992 7.791055 6.554323 45 H 5.418170 6.521670 6.823492 6.103215 4.910208 46 H 6.438659 7.423643 7.301233 6.143043 4.914273 47 H 6.771793 7.924892 8.077498 7.111216 5.801499 48 H 7.828306 8.929708 8.929457 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645091 6.483811 7.257118 7.265014 33 H 3.118543 3.594335 4.004618 4.031088 3.601448 34 H 3.194575 3.607870 4.993092 5.875141 5.633381 35 H 2.758098 4.036573 4.993669 5.047797 4.094462 36 H 7.295124 8.312988 9.599297 10.021855 9.202083 37 H 8.338115 9.150170 10.519374 11.160729 10.513824 38 H 10.060620 10.644256 12.029922 12.855616 12.386476 39 H 8.159303 8.201751 9.487588 10.617650 10.592966 40 H 5.900365 6.136343 7.477016 8.482193 8.319615 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971582 4.907407 4.962242 4.031717 45 H 3.458956 4.487682 5.711456 6.130628 5.424676 46 H 3.320379 3.653672 4.738865 5.444911 5.226992 47 H 4.006637 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188633 3.929216 4.240287 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113095 4.158738 0.000000 34 H 4.433458 4.937918 4.899524 0.000000 35 H 2.823112 7.116702 4.801455 3.496261 0.000000 36 H 7.842282 8.677247 8.558989 5.246694 5.201356 37 H 9.136145 8.297829 9.273457 5.652406 6.812379 38 H 11.039073 9.039942 10.892919 7.038707 8.940025 39 H 9.449550 7.313982 9.450727 5.027442 8.081438 40 H 7.127321 6.394719 7.532588 2.767151 5.623242 41 H 3.368335 5.285884 4.134770 3.165041 4.518033 42 H 3.389608 8.044759 4.798051 6.928785 6.055450 43 H 2.134963 8.059006 4.132743 6.554557 4.565493 44 H 2.791905 5.150435 2.706493 3.631944 2.574908 45 H 4.098060 4.579264 3.799994 2.544911 3.017900 46 H 4.248063 7.374727 6.209553 2.666752 3.061480 47 H 4.429977 8.567313 6.828818 3.905822 2.517678 48 H 3.069206 7.874695 5.717758 3.760573 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310179 0.000000 38 H 4.711483 2.459584 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296997 4.956641 2.475664 0.000000 41 H 8.214718 8.816696 10.106694 7.357375 5.450547 42 H 11.084966 12.244075 13.927732 11.594699 9.501905 43 H 9.709097 11.156531 13.133658 11.554041 9.237550 44 H 6.037515 7.109300 9.066277 8.305768 6.107575 45 H 4.817790 5.517074 7.341626 6.676310 4.594747 46 H 5.810678 6.875702 8.450142 6.369287 4.032613 47 H 5.372559 6.960247 8.855916 7.529300 5.142396 48 H 6.701211 8.108446 9.920197 8.081950 5.695498 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961566 4.511422 0.000000 45 H 4.563516 7.189300 6.073254 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763048 4.394180 47 H 4.895080 6.879769 5.991000 4.921320 4.816771 48 H 3.550839 5.138578 4.553027 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0432656165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000005 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2204 1117. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000175 -0.000001176 -0.000000882 2 9 -0.000000088 -0.000000289 -0.000000340 3 9 0.000001074 0.000001372 0.000000568 4 8 0.000000248 0.000000425 -0.000000004 5 7 -0.000000635 0.000000528 0.000000697 6 7 -0.000000842 0.000000292 0.000000571 7 7 -0.000001047 0.000001166 0.000001307 8 7 0.000000018 -0.000000366 -0.000000336 9 7 -0.000000291 0.000000128 0.000000158 10 6 -0.000001113 0.000000639 0.000001083 11 6 -0.000000718 0.000000106 0.000000597 12 6 -0.000000631 -0.000000027 0.000000319 13 6 0.000000089 0.000000270 -0.000000095 14 6 0.000000254 -0.000000390 -0.000000402 15 6 0.000000989 -0.000000205 -0.000000544 16 6 0.000000306 -0.000000685 -0.000000452 17 6 -0.000000201 -0.000001141 -0.000000716 18 6 -0.000000032 -0.000000632 -0.000000607 19 6 -0.000000009 -0.000000138 0.000000274 20 6 -0.000000105 -0.000000543 -0.000000344 21 6 -0.000000454 -0.000000760 -0.000000531 22 6 -0.000000504 -0.000000627 -0.000000254 23 6 -0.000000299 -0.000000133 -0.000000166 24 6 0.000000146 0.000000086 -0.000000019 25 6 -0.000000033 -0.000000005 -0.000000123 26 6 0.000000403 0.000000224 0.000000216 27 6 0.000000552 0.000000730 0.000000343 28 6 0.000000727 0.000000911 0.000000511 29 6 0.000000663 0.000000781 0.000000260 30 6 0.000000378 0.000000308 0.000000048 31 6 0.000000222 0.000000102 0.000000042 32 1 -0.000001135 0.000001006 0.000001305 33 1 -0.000000750 0.000000426 0.000000633 34 1 0.000000185 0.000000150 0.000000072 35 1 0.000000158 -0.000000601 -0.000000524 36 1 -0.000000412 -0.000001403 -0.000000905 37 1 -0.000000674 -0.000001129 -0.000000562 38 1 -0.000000693 -0.000000854 -0.000000305 39 1 0.000000328 0.000000425 0.000000186 40 1 0.000000374 0.000000147 -0.000000068 41 1 0.000000686 0.000000893 0.000000405 42 1 0.000000810 0.000000934 0.000000346 43 1 0.000000319 0.000000138 -0.000000050 44 1 -0.000000567 -0.000000272 0.000000097 45 1 -0.000000555 -0.000000268 0.000000086 46 1 0.000000994 0.000000028 -0.000000477 47 1 0.000000998 -0.000000524 -0.000000882 48 1 0.000001043 -0.000000050 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 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 0.000000337 RMS 0.000000069 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= 5.73D-11 DEPred=-9.35D-12 R=-6.13D+00 Trust test=-6.13D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00214 0.00238 0.00318 0.00351 0.00766 Eigenvalues --- 0.00961 0.01136 0.01308 0.01487 0.01627 Eigenvalues --- 0.01802 0.01881 0.02034 0.02061 0.02078 Eigenvalues --- 0.02139 0.02147 0.02181 0.02183 0.02186 Eigenvalues --- 0.02194 0.02212 0.02214 0.02218 0.02237 Eigenvalues --- 0.02245 0.02263 0.02269 0.02286 0.02354 Eigenvalues --- 0.02408 0.02491 0.02547 0.03188 0.04388 Eigenvalues --- 0.04744 0.04863 0.05186 0.05539 0.05554 Eigenvalues --- 0.05640 0.05977 0.06206 0.06622 0.07288 Eigenvalues --- 0.07329 0.08337 0.08443 0.09579 0.12608 Eigenvalues --- 0.15286 0.15545 0.15605 0.15912 0.15941 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16014 0.16034 0.16200 0.16676 0.18653 Eigenvalues --- 0.19038 0.19352 0.20358 0.21772 0.22033 Eigenvalues --- 0.22252 0.22920 0.23347 0.23393 0.23739 Eigenvalues --- 0.24065 0.24551 0.24685 0.24947 0.24983 Eigenvalues --- 0.25028 0.25224 0.25486 0.25811 0.26714 Eigenvalues --- 0.27142 0.28790 0.29197 0.30372 0.31405 Eigenvalues --- 0.32277 0.33665 0.34116 0.34476 0.34547 Eigenvalues --- 0.34579 0.34665 0.34760 0.34844 0.35347 Eigenvalues --- 0.35421 0.35453 0.35482 0.35495 0.35507 Eigenvalues --- 0.35671 0.35851 0.35976 0.36245 0.36559 Eigenvalues --- 0.39028 0.39978 0.41245 0.41893 0.42404 Eigenvalues --- 0.43079 0.43942 0.45541 0.45761 0.46732 Eigenvalues --- 0.46805 0.46905 0.47056 0.47609 0.47852 Eigenvalues --- 0.47928 0.48176 0.50430 0.51240 0.52303 Eigenvalues --- 0.53325 0.54126 0.54544 0.56325 0.59510 Eigenvalues --- 0.63912 0.67534 1.26819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.14026287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13591769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64543 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54425 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 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0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.688114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961303 7.972116 6.683882 2 9 0 -2.022710 10.800307 2.799967 3 9 0 2.363340 9.401649 -0.057886 4 8 0 1.083661 8.433636 4.451394 5 7 0 1.115824 11.188020 5.100696 6 7 0 2.092506 10.915178 5.989029 7 7 0 2.736855 12.567151 4.584371 8 7 0 -0.483747 7.382304 6.488689 9 7 0 3.757627 4.217088 11.984193 10 6 0 3.038598 11.766959 5.638107 11 6 0 1.518646 12.169497 4.271773 12 6 0 -0.113273 10.433298 5.104933 13 6 0 -0.057447 9.194437 4.170708 14 6 0 -1.348441 8.333702 4.370290 15 6 0 -1.349808 7.107182 3.450944 16 6 0 -1.467944 7.888970 5.800950 17 6 0 -2.181514 7.280170 8.044540 18 6 0 -0.860950 7.037293 7.767576 19 6 0 2.977505 4.699721 11.271021 20 6 0 0.126029 6.446916 8.681546 21 6 0 -0.110949 6.377340 10.061336 22 6 0 0.818077 5.803862 10.912872 23 6 0 2.015376 5.291688 10.394978 24 6 0 2.267418 5.364868 9.019377 25 6 0 1.329235 5.937661 8.175665 26 6 0 0.054291 9.652226 2.721913 27 6 0 1.172033 9.309944 1.960953 28 6 0 1.278434 9.746369 0.649441 29 6 0 0.303689 10.525242 0.045849 30 6 0 -0.815980 10.874541 0.793114 31 6 0 -0.919921 10.436977 2.102820 32 1 0 3.980007 11.816084 6.168284 33 1 0 0.898811 12.558085 3.475558 34 1 0 0.937431 8.020057 5.322180 35 1 0 -2.212724 8.960753 4.132453 36 1 0 -2.731564 7.071884 8.950864 37 1 0 -1.022497 6.791925 10.479754 38 1 0 0.628924 5.756618 11.979918 39 1 0 3.195489 4.970213 8.619796 40 1 0 1.519458 5.989433 7.109493 41 1 0 1.954062 8.706403 2.404503 42 1 0 0.422930 10.848261 -0.982150 43 1 0 -1.610937 11.481387 0.373723 44 1 0 -0.936731 11.089843 4.817275 45 1 0 -0.268720 10.108205 6.135434 46 1 0 -0.459658 6.501023 3.633309 47 1 0 -2.235878 6.493296 3.632628 48 1 0 -1.352923 7.413231 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895346 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643139 4.240033 4.786255 0.000000 5 N 5.428765 3.910764 5.599856 2.830063 0.000000 6 N 5.889433 5.207525 6.239336 3.088712 1.348141 7 N 7.615202 5.381385 5.631205 4.453839 2.190053 8 N 2.554263 5.259070 7.418983 2.777164 4.355299 9 N 9.345456 12.692560 13.184665 9.037280 10.146701 10 C 7.175883 5.882712 6.204434 4.042414 2.078711 11 C 6.595925 4.072112 5.207729 3.765387 1.346357 12 C 4.081884 3.015546 5.818300 2.420415 1.442326 13 C 4.030197 2.884442 4.876900 1.399903 2.493154 14 C 2.843374 3.000782 5.875932 2.435504 3.840993 15 C 3.714420 3.809953 5.600351 2.946549 5.045222 16 C 1.736837 4.217766 7.161906 2.937456 4.248523 17 C 1.714132 6.318396 9.529202 4.990245 5.899996 18 C 2.541608 6.339329 8.787724 4.090030 5.314924 19 C 8.186565 11.574889 12.281265 8.002254 9.145315 20 C 3.981020 7.626405 9.492822 4.770565 6.023309 21 C 4.698407 8.714640 10.847452 6.093184 7.018231 22 C 6.072018 9.942523 11.648581 6.981185 7.928380 23 C 6.761972 10.214461 11.237225 6.787202 7.975296 24 C 6.292202 9.307538 9.934864 5.628951 7.112759 25 C 4.977262 7.986175 8.992216 4.490032 6.088288 26 C 5.254882 2.374472 3.622399 2.352800 3.023925 27 C 6.417189 3.623743 2.345918 2.641595 3.659005 28 C 7.585369 4.078370 1.340210 4.026916 4.681716 29 C 7.825734 3.615655 2.348485 4.938826 5.162394 30 C 6.908519 2.342898 3.605785 4.790581 4.731321 31 C 5.588284 1.354314 4.064524 3.680152 3.700754 32 H 7.951335 6.957728 6.870830 4.772577 3.120537 33 H 6.798892 3.475844 4.959149 4.242346 2.136643 34 H 4.129971 4.780563 5.734730 0.975038 3.180703 35 H 2.836823 2.279382 6.220426 3.353465 4.120370 36 H 2.449980 7.227527 10.608649 6.054381 6.824131 37 H 4.422721 8.720474 11.371737 6.593348 7.268586 38 H 6.770979 10.804696 12.696581 8.003242 8.778434 39 H 7.117954 9.751410 9.779175 5.816416 7.441115 40 H 4.918272 7.366375 7.982900 3.637243 5.587799 41 H 6.558436 4.511712 2.591184 2.240930 3.759058 42 H 8.859644 4.504205 2.590779 5.982506 6.131603 43 H 7.345514 2.553446 4.506269 5.759951 5.464939 44 H 4.159729 2.309267 6.124349 3.357273 2.074355 45 H 3.480471 3.831557 6.766400 2.732966 2.038050 46 H 4.210504 4.649885 5.477944 2.605012 5.157840 47 H 3.467463 4.391937 6.575045 3.931238 5.952274 48 H 4.608098 3.475535 4.880060 3.343437 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400902 6.393852 0.000000 9 N 9.142157 11.203700 7.629443 0.000000 10 C 1.320518 1.357098 5.688199 9.888901 0.000000 11 C 2.202635 1.319045 5.642829 11.302003 2.083065 12 C 2.424726 3.598270 3.370548 10.047355 3.463700 13 C 3.299931 4.399369 2.972977 10.018949 4.284463 14 C 4.596134 5.887068 2.477996 10.049375 5.713206 15 C 5.726450 6.913518 3.170749 10.356393 6.764267 16 C 4.676549 6.406698 1.303203 8.889420 5.947624 17 C 5.975421 8.007203 2.305106 7.757367 7.291897 18 C 5.188846 7.325048 1.377267 6.860369 6.489287 19 C 8.204546 10.327906 6.484382 1.161955 9.037660 20 C 5.575127 7.814123 2.460771 5.391485 6.785899 21 C 6.483122 8.741905 3.729978 4.830108 7.650660 22 C 7.210683 9.459054 4.874384 3.508067 8.265130 23 C 7.144367 9.338953 5.086785 2.591488 8.099626 24 C 6.326101 8.471277 4.247745 3.511161 7.281104 25 C 5.489958 7.670002 2.867017 4.833461 6.583452 26 C 4.052582 4.377407 4.430647 11.359809 4.677860 27 C 4.432770 4.465467 5.192091 11.536370 4.800255 28 C 5.526304 5.056430 6.541476 12.852858 5.662839 29 C 6.218787 5.539664 7.211679 13.937236 6.347829 30 C 5.954702 5.464540 6.689221 13.801442 6.255249 31 C 4.940244 4.905889 5.362567 12.578076 5.471469 32 H 2.099149 2.149025 6.299696 9.571781 1.081551 33 H 3.231344 2.146615 6.146473 12.253241 3.143435 34 H 3.187572 4.945539 1.946078 8.173034 4.307434 35 H 5.079533 6.140739 3.321552 10.945194 6.141512 36 H 6.842150 8.897630 3.348334 7.711066 8.143270 37 H 6.846245 9.068710 4.070306 5.634067 8.042698 38 H 8.040122 10.272334 5.833908 3.486969 9.063625 39 H 6.593946 8.614434 4.888413 3.493188 7.423668 40 H 5.083974 7.150152 2.517602 5.649186 6.152445 41 H 4.212681 4.502218 4.937280 10.732067 4.582512 42 H 7.168633 6.268572 8.285431 14.940506 7.177292 43 H 6.750388 6.149124 7.447539 14.710354 7.029470 44 H 3.252659 3.966348 4.092025 10.983464 4.115275 45 H 2.499605 4.181590 2.757093 9.226305 3.733249 46 H 5.616736 6.922436 2.988383 9.630115 6.632276 47 H 6.621222 7.907314 3.466610 10.528621 7.723572 48 H 6.082933 6.931979 4.178305 11.320481 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368274 1.552633 0.000000 14 C 4.789908 2.544335 1.564404 0.000000 15 C 5.876123 3.915066 2.558298 1.532824 0.000000 16 C 5.438843 2.965329 2.520205 1.502949 2.479451 17 C 7.199339 4.781331 4.814836 3.912039 4.671486 18 C 6.650010 4.379673 4.270403 3.668770 4.344788 19 C 10.339986 8.969250 8.934643 8.918503 9.256084 20 C 7.357541 5.361031 5.284902 4.931627 5.474782 21 C 8.350073 6.404430 6.529808 6.143837 6.764963 22 C 9.225850 7.485402 7.597323 7.341612 7.879006 23 C 9.221966 7.678012 7.633451 7.540952 7.927173 24 C 8.330870 6.832243 6.601529 6.595636 6.864942 25 C 7.356089 5.632137 5.345012 5.233721 5.555901 26 C 3.298948 2.513352 1.523504 2.534425 2.996703 27 C 3.692841 3.577506 2.531400 3.620876 3.664958 28 C 4.364693 4.718065 3.806380 4.768734 4.660621 29 C 4.694478 5.077071 4.349244 5.121833 5.100182 30 C 4.385027 4.390932 3.847891 4.419906 4.641339 31 C 3.694941 3.108598 2.562017 3.122310 3.617980 32 H 3.127292 4.449467 5.211947 6.614539 7.613450 33 H 1.081274 2.862498 3.565360 4.867864 5.896544 34 H 4.319609 2.641005 1.922196 2.495932 3.092948 35 H 4.923269 2.742591 2.168246 1.093959 2.155181 36 H 8.120581 5.739837 5.874182 4.948421 5.670945 37 H 8.597367 6.555530 6.819636 6.309426 7.043485 38 H 10.066386 8.347910 8.559992 8.273920 8.859051 39 H 8.575944 7.290230 6.944065 7.072386 7.207176 40 H 6.800431 5.141207 4.625488 4.606916 4.781948 41 H 3.958447 3.814232 2.720998 3.861315 3.816819 42 H 5.527202 6.124728 5.433033 6.173280 6.065525 43 H 5.046045 5.072064 4.696867 5.094053 5.354544 44 H 2.737170 1.091733 2.187179 2.822342 4.230731 45 H 3.304064 1.091687 2.177098 2.725874 4.169098 46 H 6.037626 4.212891 2.775797 2.166054 1.092270 47 H 6.835512 4.711343 3.511588 2.172277 1.093154 48 H 5.862114 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719888 3.028169 2.501874 3.717027 1.401721 22 C 5.975392 4.405039 3.772714 2.451637 2.423070 23 C 6.323328 5.205046 4.268914 1.429534 2.800006 24 C 5.539160 4.940819 3.761741 2.452864 2.422912 25 C 4.155849 3.760969 2.484479 3.718940 1.401057 26 C 3.860925 6.241461 5.756236 10.303384 6.767302 27 C 4.871779 7.237147 6.558570 10.544726 7.379527 28 C 6.126220 8.528826 7.910999 11.881644 8.759517 29 C 6.573417 8.982527 8.552616 12.926348 9.551940 30 C 5.866611 8.207763 7.960504 12.739916 9.094977 31 C 4.524250 6.845516 6.606875 11.496171 7.764936 32 H 6.725870 7.877766 6.987807 8.813941 7.070898 33 H 5.727967 7.630228 7.210916 11.262508 8.065102 34 H 2.456060 4.205531 3.190604 7.111626 3.797167 35 H 2.118325 4.257905 4.329100 9.800715 5.699420 36 H 3.490891 1.080445 2.213721 6.603314 2.937508 37 H 4.826296 2.740798 2.728042 4.582951 2.161411 38 H 6.864650 5.070205 4.647975 2.671217 3.407150 39 H 6.181637 5.880390 4.631824 2.673888 3.406765 40 H 3.774267 4.029580 2.682802 4.594297 2.149950 41 H 4.890213 7.137728 6.282737 9.783459 6.917243 42 H 7.638276 10.049654 9.629617 13.945271 10.622947 43 H 6.510046 8.764542 8.659186 13.630696 9.868275 44 H 3.390486 5.145711 5.013301 9.889678 6.133418 45 H 2.544606 3.911681 3.527764 8.134121 4.477002 46 H 2.764364 4.799044 4.188172 8.566996 5.082386 47 H 2.690586 4.481863 4.391373 9.420261 5.574256 48 H 3.434104 5.704700 5.401277 10.236061 6.523416 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038614 9.082130 9.040800 7.933311 6.720631 27 C 8.709903 9.620538 9.380319 8.159954 7.072457 28 C 10.092795 11.004240 10.740705 9.499025 8.435217 29 C 10.848364 11.859520 11.722817 10.536124 9.391036 30 C 10.325785 11.436408 11.462138 10.369921 9.136563 31 C 8.970678 10.104623 10.190675 9.150092 7.885556 32 H 7.840390 8.285876 8.018259 7.258091 6.753668 33 H 9.088107 10.046874 10.095821 9.184192 8.130577 34 H 5.124179 6.015114 5.859969 4.742168 3.554189 35 H 6.800230 8.070056 8.399886 7.542154 6.167019 36 H 2.929703 4.249389 5.271432 5.282842 4.286897 37 H 1.085299 2.133442 3.389184 3.872045 3.401359 38 H 2.147944 1.084711 2.156489 3.406308 3.872409 39 H 3.871767 3.406649 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265344 9.061322 8.689749 7.417588 6.431381 42 H 11.926137 12.926471 12.761286 11.554232 10.430769 43 H 11.052198 12.215074 12.324287 11.278332 10.012382 44 H 7.098576 8.256952 8.569966 7.790993 6.554263 45 H 5.418205 6.521687 6.823462 6.103144 4.910136 46 H 6.438666 7.423657 7.301263 6.143087 4.914317 47 H 6.771784 7.924892 8.077524 7.111265 5.801546 48 H 7.828311 8.929718 8.929479 7.816239 6.535104 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386309 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654291 5.645095 6.483814 7.257121 7.265016 33 H 3.118527 3.594315 4.004597 4.031070 3.601435 34 H 3.194574 3.607866 4.993089 5.875139 5.633380 35 H 2.758100 4.036574 4.993672 5.047801 4.094468 36 H 7.295134 8.312992 9.599301 10.021863 9.202095 37 H 8.338159 9.150211 10.519414 11.160771 10.513867 38 H 10.060647 10.644283 12.029949 12.855643 12.386503 39 H 8.159252 8.201697 9.487535 10.617600 10.592919 40 H 5.900308 6.136283 7.476960 8.482142 8.319567 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727528 3.971587 4.907414 4.962249 4.031725 45 H 3.458956 4.487682 5.711456 6.130630 5.424680 46 H 3.320371 3.653660 4.738851 5.444898 5.226981 47 H 4.006634 4.726718 5.642010 5.964141 5.410569 48 H 2.663785 3.188630 3.929211 4.240280 3.854501 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113084 4.158739 0.000000 34 H 4.433457 4.937913 4.899510 0.000000 35 H 2.823117 7.116702 4.801454 3.496260 0.000000 36 H 7.842296 8.677291 8.559030 5.246703 5.201356 37 H 9.136189 8.297951 9.273553 5.652450 6.812392 38 H 11.039101 9.040021 10.892976 7.038735 8.940031 39 H 9.449502 7.313777 9.450593 5.027389 8.081425 40 H 7.127271 6.394533 7.532455 2.767070 5.623228 41 H 3.368335 5.285889 4.134751 3.165036 4.518033 42 H 3.389608 8.044761 4.798033 6.928783 6.055454 43 H 2.134963 8.059008 4.132734 6.554556 4.565500 44 H 2.791913 5.150433 2.706501 3.631941 2.574911 45 H 4.098064 4.579259 3.799997 2.544905 3.017902 46 H 4.248056 7.374727 6.209535 2.666760 3.061480 47 H 4.429975 8.567313 6.828807 3.905826 2.517679 48 H 3.069199 7.874698 5.717740 3.760580 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310149 0.000000 38 H 4.711472 2.459582 0.000000 39 H 6.297347 4.956762 4.300710 0.000000 40 H 4.757471 4.296998 4.956641 2.475662 0.000000 41 H 8.214718 8.816735 10.106720 7.357318 5.450481 42 H 11.084973 12.244115 13.927759 11.594649 9.501856 43 H 9.709112 11.156575 13.133686 11.553996 9.237506 44 H 6.037548 7.109369 9.066312 8.305678 6.107480 45 H 4.817830 5.517155 7.341666 6.676208 4.594633 46 H 5.810665 6.875698 8.450150 6.369343 4.032676 47 H 5.372532 6.960216 8.855904 7.529367 5.142472 48 H 6.701196 8.108443 9.920202 8.081990 5.695539 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456337 5.961574 4.511431 0.000000 45 H 4.563514 7.189302 6.073260 1.774091 0.000000 46 H 3.492809 6.401555 6.062538 4.763050 4.394183 47 H 4.895073 6.879764 5.990998 4.921323 4.816775 48 H 3.550838 5.138571 4.553018 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436695137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000016 -0.000019 0.000025 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000213 -0.000001253 -0.000001085 2 9 0.000000089 -0.000000440 -0.000000229 3 9 0.000001215 0.000001324 0.000000441 4 8 0.000000592 0.000000188 0.000000018 5 7 -0.000000763 0.000000289 -0.000000123 6 7 -0.000000688 0.000000779 0.000001097 7 7 -0.000000792 0.000000587 0.000000942 8 7 -0.000000179 -0.000000375 -0.000000301 9 7 -0.000000467 0.000000188 0.000000095 10 6 -0.000000914 0.000000761 0.000001112 11 6 -0.000001150 0.000000649 0.000001520 12 6 -0.000000592 -0.000000874 -0.000000175 13 6 -0.000000160 0.000000771 -0.000000031 14 6 0.000000374 -0.000000515 -0.000000376 15 6 0.000000930 -0.000000178 -0.000000438 16 6 0.000000171 -0.000000328 -0.000000526 17 6 -0.000000225 -0.000000808 -0.000000904 18 6 0.000000010 -0.000000954 -0.000000430 19 6 0.000000236 -0.000000227 0.000000286 20 6 0.000000014 -0.000000579 -0.000000191 21 6 -0.000000443 -0.000000748 -0.000000681 22 6 -0.000000123 -0.000000734 -0.000000415 23 6 -0.000000581 -0.000000026 -0.000000052 24 6 -0.000000004 0.000000071 0.000000094 25 6 0.000000082 -0.000000097 -0.000000040 26 6 0.000000163 0.000000156 0.000000109 27 6 0.000000758 0.000000699 0.000000217 28 6 0.000000379 0.000001082 0.000000822 29 6 0.000000833 0.000000702 0.000000008 30 6 0.000000479 0.000000270 0.000000074 31 6 0.000000019 0.000000280 0.000000234 32 1 -0.000001098 0.000001038 0.000001282 33 1 -0.000000717 0.000000471 0.000000679 34 1 0.000000121 0.000000160 0.000000364 35 1 0.000000070 -0.000000469 -0.000000570 36 1 -0.000000270 -0.000001415 -0.000000935 37 1 -0.000000665 -0.000001040 -0.000000567 38 1 -0.000000643 -0.000000828 -0.000000305 39 1 0.000000307 0.000000371 0.000000235 40 1 0.000000327 0.000000114 -0.000000087 41 1 0.000000658 0.000000975 0.000000377 42 1 0.000000788 0.000000922 0.000000406 43 1 0.000000275 0.000000137 -0.000000030 44 1 -0.000000647 -0.000000183 -0.000000122 45 1 -0.000000599 -0.000000244 0.000000184 46 1 0.000000999 0.000000011 -0.000000532 47 1 0.000000967 -0.000000578 -0.000000912 48 1 0.000001075 -0.000000101 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001520 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000122 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -7.73D-12 DEPred=-2.69D-11 R= 2.88D-01 Trust test= 2.88D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00227 0.00265 0.00319 0.00369 0.00766 Eigenvalues --- 0.00968 0.01116 0.01306 0.01430 0.01628 Eigenvalues --- 0.01802 0.01880 0.02030 0.02062 0.02078 Eigenvalues --- 0.02139 0.02148 0.02181 0.02184 0.02186 Eigenvalues --- 0.02195 0.02212 0.02215 0.02219 0.02237 Eigenvalues --- 0.02245 0.02264 0.02269 0.02291 0.02365 Eigenvalues --- 0.02462 0.02483 0.02568 0.03184 0.04389 Eigenvalues --- 0.04735 0.04914 0.05174 0.05486 0.05541 Eigenvalues --- 0.05629 0.05976 0.06178 0.06587 0.07261 Eigenvalues --- 0.07321 0.08324 0.08443 0.09564 0.12597 Eigenvalues --- 0.15015 0.15552 0.15604 0.15892 0.15945 Eigenvalues --- 0.15996 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16014 0.16037 0.16156 0.16670 0.18632 Eigenvalues --- 0.19080 0.19307 0.20468 0.21969 0.22145 Eigenvalues --- 0.22279 0.22950 0.23312 0.23415 0.23812 Eigenvalues --- 0.24070 0.24549 0.24682 0.24932 0.24973 Eigenvalues --- 0.25023 0.25232 0.25450 0.25789 0.26635 Eigenvalues --- 0.27100 0.28732 0.29204 0.30355 0.31458 Eigenvalues --- 0.32105 0.33682 0.34073 0.34473 0.34539 Eigenvalues --- 0.34551 0.34640 0.34749 0.34821 0.35347 Eigenvalues --- 0.35421 0.35453 0.35475 0.35495 0.35506 Eigenvalues --- 0.35666 0.35845 0.35971 0.36243 0.36621 Eigenvalues --- 0.39073 0.40095 0.41207 0.41926 0.42403 Eigenvalues --- 0.43008 0.43915 0.45541 0.45789 0.46754 Eigenvalues --- 0.46804 0.46903 0.47057 0.47538 0.47819 Eigenvalues --- 0.47866 0.48174 0.49821 0.51207 0.52335 Eigenvalues --- 0.53162 0.54017 0.54501 0.56302 0.59477 Eigenvalues --- 0.63847 0.67560 1.26859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.05856888D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26541796D-03 Quartic linear search produced a step of -0.37277. Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54425 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87901 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 -0.00000 0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 -0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 -0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 -0.00000 0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 -0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86940 0.00000 0.00000 -0.00000 0.00000 1.86941 A24 1.90983 -0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 -0.00000 0.00000 -0.00000 1.91248 A26 1.92535 0.00000 -0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 -0.00000 -0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91142 0.00000 0.00000 -0.00000 0.00000 1.91142 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 -0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 -0.00000 0.00000 2.13898 A41 2.16198 -0.00000 -0.00000 0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A44 2.24680 -0.00000 -0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 -0.00000 0.00000 0.00000 2.20516 A48 2.11623 -0.00000 -0.00000 0.00000 -0.00000 2.11623 A49 2.09257 0.00000 -0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 -0.00000 0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 -0.00000 0.00000 -0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A54 2.09132 0.00000 -0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 -0.00000 0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 -0.00000 0.00000 -0.00000 2.10813 A64 2.08101 -0.00000 -0.00000 0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 -0.00000 0.00000 2.09883 A67 2.14069 -0.00000 -0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 -0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 -0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 -0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 -0.00000 0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 -0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00000 0.00000 3.11795 D3 0.00712 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D4 -3.11005 -0.00000 0.00000 -0.00000 -0.00000 -3.11005 D5 1.22780 -0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 -0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 -0.00000 -0.00000 -0.00000 3.10636 D10 -0.00551 0.00000 0.00000 0.00000 0.00001 -0.00550 D11 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00001 -3.10339 D13 0.04572 -0.00000 -0.00000 0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 -0.00000 -0.00000 -1.58682 D15 2.55026 -0.00000 0.00000 -0.00000 0.00000 2.55026 D16 0.50798 0.00000 0.00000 -0.00000 0.00000 0.50798 D17 1.50694 0.00000 0.00000 -0.00000 0.00000 1.50694 D18 -0.63917 0.00000 0.00001 -0.00000 0.00000 -0.63916 D19 -2.68144 0.00000 0.00001 -0.00000 0.00000 -2.68144 D20 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 -0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 -0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 -0.00000 0.00000 -0.00000 -3.12470 D28 0.01283 -0.00000 -0.00000 -0.00000 -0.00000 0.01282 D29 3.13882 -0.00000 -0.00000 0.00000 -0.00000 3.13882 D30 0.89635 0.00000 0.00000 -0.00000 -0.00000 0.89635 D31 3.01551 0.00000 -0.00000 -0.00000 -0.00000 3.01551 D32 -1.15455 -0.00000 -0.00000 -0.00000 -0.00000 -1.15456 D33 3.02986 0.00000 -0.00000 -0.00000 -0.00000 3.02986 D34 -1.13416 -0.00000 -0.00000 -0.00000 -0.00000 -1.13417 D35 0.97896 -0.00000 -0.00000 -0.00000 -0.00000 0.97895 D36 -1.16442 0.00000 -0.00000 -0.00000 -0.00000 -1.16443 D37 0.95473 -0.00000 -0.00000 -0.00000 -0.00000 0.95473 D38 3.06785 -0.00000 -0.00000 -0.00000 -0.00000 3.06785 D39 -1.04156 -0.00000 0.00000 -0.00000 -0.00000 -1.04156 D40 1.08681 -0.00000 0.00000 -0.00000 0.00000 1.08681 D41 -3.13242 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D42 3.12619 -0.00000 0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 0.00000 0.00000 -0.00000 0.00000 -1.02862 D44 1.03533 -0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 0.00000 0.00000 -0.00000 0.00000 1.02089 D46 -3.13392 0.00000 0.00000 -0.00000 0.00000 -3.13392 D47 -1.06997 0.00000 0.00000 -0.00000 -0.00000 -1.06997 D48 -0.02019 -0.00000 -0.00000 -0.00000 -0.00000 -0.02020 D49 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D50 2.06223 0.00000 -0.00000 -0.00000 -0.00000 2.06223 D51 -1.06029 0.00000 0.00000 -0.00000 0.00000 -1.06029 D52 -2.11725 -0.00000 -0.00000 -0.00000 -0.00000 -2.11725 D53 1.04342 -0.00000 -0.00000 -0.00000 -0.00000 1.04342 D54 1.00218 -0.00000 0.00000 -0.00000 -0.00000 1.00218 D55 3.09864 -0.00000 0.00000 -0.00000 -0.00000 3.09864 D56 -1.09101 -0.00000 0.00000 -0.00000 -0.00000 -1.09101 D57 -1.13589 0.00000 0.00000 -0.00000 -0.00000 -1.13589 D58 0.96056 0.00000 0.00000 -0.00000 -0.00000 0.96056 D59 3.05411 0.00000 0.00000 -0.00000 0.00000 3.05411 D60 3.08132 -0.00000 0.00000 -0.00000 -0.00000 3.08132 D61 -1.10540 -0.00000 0.00000 -0.00000 -0.00000 -1.10540 D62 0.98814 -0.00000 0.00000 -0.00000 -0.00000 0.98814 D63 2.35881 -0.00000 -0.00001 0.00001 -0.00001 2.35880 D64 -0.80878 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0.00000 0.00000 -0.00000 0.00000 0.00395 D83 0.00858 0.00000 0.00000 -0.00000 0.00000 0.00858 D84 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 -0.00000 -0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 -0.00000 -0.00000 -0.00000 -0.00000 3.13811 D87 -3.11526 0.00000 0.00000 -0.00000 0.00000 -3.11526 D88 0.01658 0.00000 0.00000 -0.00000 0.00000 0.01658 D89 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D90 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.00888 0.00000 0.00000 -0.00000 0.00000 0.00888 D92 -3.12964 0.00000 0.00000 -0.00000 0.00000 -3.12964 D93 3.13941 0.00000 -0.00000 0.00000 0.00000 3.13941 D94 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D95 -0.00526 0.00000 -0.00000 0.00000 0.00000 -0.00526 D96 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13453 0.00000 -0.00000 0.00000 0.00000 -3.13453 D99 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D100 0.00426 0.00000 -0.00000 0.00000 0.00000 0.00426 D101 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D104 3.13621 -0.00000 -0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 -0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00040 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 -0.00000 0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 -0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 -0.00000 -0.00412 D124 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.250865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961300 7.972125 6.683884 2 9 0 -2.022712 10.800298 2.799963 3 9 0 2.363348 9.401658 -0.057882 4 8 0 1.083662 8.433637 4.451396 5 7 0 1.115817 11.188023 5.100698 6 7 0 2.092496 10.915186 5.989035 7 7 0 2.736847 12.567156 4.584376 8 7 0 -0.483747 7.382302 6.488687 9 7 0 3.757622 4.217073 11.984190 10 6 0 3.038588 11.766966 5.638113 11 6 0 1.518637 12.169502 4.271777 12 6 0 -0.113278 10.433296 5.104931 13 6 0 -0.057447 9.194436 4.170707 14 6 0 -1.348439 8.333699 4.370288 15 6 0 -1.349805 7.107177 3.450944 16 6 0 -1.467942 7.888970 5.800949 17 6 0 -2.181509 7.280184 8.044543 18 6 0 -0.860947 7.037297 7.767576 19 6 0 2.977503 4.699710 11.271017 20 6 0 0.126032 6.446917 8.681545 21 6 0 -0.110938 6.377355 10.061337 22 6 0 0.818087 5.803874 10.912872 23 6 0 2.015375 5.291681 10.394975 24 6 0 2.267410 5.364847 9.019372 25 6 0 1.329229 5.937644 8.175661 26 6 0 0.054293 9.652224 2.721912 27 6 0 1.172038 9.309947 1.960954 28 6 0 1.278440 9.746373 0.649443 29 6 0 0.303693 10.525242 0.045849 30 6 0 -0.815979 10.874536 0.793112 31 6 0 -0.919921 10.436973 2.102818 32 1 0 3.979997 11.816094 6.168292 33 1 0 0.898804 12.558089 3.475561 34 1 0 0.937432 8.020059 5.322183 35 1 0 -2.212724 8.960749 4.132450 36 1 0 -2.731556 7.071904 8.950870 37 1 0 -1.022479 6.791956 10.479757 38 1 0 0.628940 5.756642 11.979920 39 1 0 3.195474 4.970176 8.619789 40 1 0 1.519445 5.989404 7.109487 41 1 0 1.954069 8.706410 2.404506 42 1 0 0.422935 10.848261 -0.982150 43 1 0 -1.610937 11.481379 0.373720 44 1 0 -0.936736 11.089840 4.817267 45 1 0 -0.268728 10.108205 6.135431 46 1 0 -0.459654 6.501020 3.633310 47 1 0 -2.235875 6.493290 3.632629 48 1 0 -1.352920 7.413225 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895339 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428753 3.910764 5.599856 2.830065 0.000000 6 N 5.889420 5.207526 6.239338 3.088716 1.348142 7 N 7.615190 5.381387 5.631202 4.453839 2.190054 8 N 2.554263 5.259068 7.418984 2.777163 4.355300 9 N 9.345457 12.692562 13.184666 9.037282 10.146711 10 C 7.175870 5.882713 6.204434 4.042415 2.078711 11 C 6.595913 4.072115 5.207730 3.765389 1.346356 12 C 4.081873 3.015544 5.818298 2.420416 1.442326 13 C 4.030194 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000779 5.875934 2.435505 3.840993 15 C 3.714424 3.809950 5.600358 2.946551 5.045223 16 C 1.736837 4.217762 7.161907 2.937455 4.248519 17 C 1.714132 6.318389 9.529201 4.990241 5.899982 18 C 2.541609 6.339326 8.787723 4.090027 5.314919 19 C 8.186566 11.574890 12.281264 8.002255 9.145323 20 C 3.981021 7.626403 9.492821 4.770563 6.023307 21 C 4.698408 8.714634 10.847446 6.093177 7.018219 22 C 6.072019 9.942519 11.648576 6.981179 7.928372 23 C 6.761972 10.214461 11.237224 6.787202 7.975301 24 C 6.292202 9.307542 9.934868 5.628956 7.112775 25 C 4.977263 7.986178 8.992220 4.490037 6.088302 26 C 5.254879 2.374472 3.622399 2.352800 3.023927 27 C 6.417189 3.623743 2.345918 2.641596 3.659005 28 C 7.585369 4.078370 1.340210 4.026917 4.681717 29 C 7.825733 3.615655 2.348484 4.938826 5.162395 30 C 6.908516 2.342898 3.605784 4.790581 4.731322 31 C 5.588279 1.354314 4.064524 3.680152 3.700755 32 H 7.951322 6.957730 6.870830 4.772578 3.120538 33 H 6.798882 3.475848 4.959150 4.242349 2.136643 34 H 4.129968 4.780562 5.734732 0.975039 3.180703 35 H 2.836822 2.279378 6.220427 3.353466 4.120368 36 H 2.449981 7.227519 10.608648 6.054376 6.824115 37 H 4.422723 8.720465 11.371728 6.593337 7.268562 38 H 6.770981 10.804690 12.696574 8.003233 8.778419 39 H 7.117955 9.751418 9.779184 5.816426 7.441142 40 H 4.918272 7.366382 7.982909 3.637256 5.587825 41 H 6.558437 4.511712 2.591184 2.240931 3.759058 42 H 8.859643 4.504206 2.590779 5.982507 6.131603 43 H 7.345509 2.553446 4.506269 5.759951 5.464939 44 H 4.159719 2.309263 6.124344 3.357273 2.074355 45 H 3.480456 3.831553 6.766400 2.732968 2.038050 46 H 4.210508 4.649883 5.477951 2.605015 5.157843 47 H 3.467470 4.391934 6.575053 3.931240 5.952275 48 H 4.608101 3.475533 4.880068 3.343439 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400903 6.393852 0.000000 9 N 9.142168 11.203710 7.629445 0.000000 10 C 1.320518 1.357098 5.688199 9.888912 0.000000 11 C 2.202635 1.319046 5.642829 11.302013 2.083065 12 C 2.424727 3.598270 3.370549 10.047363 3.463701 13 C 3.299933 4.399369 2.972977 10.018952 4.284464 14 C 4.596135 5.887067 2.477996 10.049376 5.713206 15 C 5.726454 6.913520 3.170746 10.356389 6.764269 16 C 4.676546 6.406694 1.303203 8.889421 5.947620 17 C 5.975405 8.007188 2.305105 7.757367 7.291882 18 C 5.188839 7.325041 1.377267 6.860370 6.489280 19 C 8.204554 10.327914 6.484383 1.161955 9.037668 20 C 5.575124 7.814120 2.460772 5.391486 6.785896 21 C 6.483106 8.741889 3.729977 4.830108 7.650643 22 C 7.210672 9.459043 4.874383 3.508066 8.265118 23 C 7.144372 9.338957 5.086786 2.591488 8.099631 24 C 6.326121 8.471295 4.247747 3.511162 7.281124 25 C 5.489975 7.670016 2.867019 4.833462 6.583468 26 C 4.052585 4.377408 4.430647 11.359811 4.677861 27 C 4.432773 4.465465 5.192091 11.536371 4.800256 28 C 5.526306 5.056428 6.541476 12.852859 5.662840 29 C 6.218789 5.539664 7.211678 13.937238 6.347831 30 C 5.954704 5.464542 6.689220 13.801445 6.255251 31 C 4.940246 4.905890 5.362566 12.578079 5.471471 32 H 2.099149 2.149025 6.299697 9.571794 1.081551 33 H 3.231344 2.146615 6.146474 12.253250 3.143435 34 H 3.187573 4.945538 1.946077 8.173036 4.307433 35 H 5.079532 6.140738 3.321552 10.945196 6.141511 36 H 6.842131 8.897612 3.348333 7.711065 8.143251 37 H 6.846216 9.068682 4.070304 5.634066 8.042668 38 H 8.040104 10.272315 5.833907 3.486967 9.063604 39 H 6.593979 8.614465 4.888415 3.493189 7.423702 40 H 5.084006 7.150180 2.517605 5.649187 6.152476 41 H 4.212684 4.502214 4.937281 10.732068 4.582511 42 H 7.168636 6.268572 8.285430 14.940507 7.177294 43 H 6.750390 6.149127 7.447538 14.710356 7.029472 44 H 3.252659 3.966348 4.092027 10.983474 4.115276 45 H 2.499606 4.181591 2.757094 9.226316 3.733250 46 H 5.616741 6.922439 2.988381 9.630110 6.632280 47 H 6.621224 7.907315 3.466607 10.528615 7.723573 48 H 6.082937 6.931982 4.178302 11.320478 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368275 1.552632 0.000000 14 C 4.789908 2.544333 1.564405 0.000000 15 C 5.876126 3.915065 2.558299 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199325 4.781320 4.814832 3.912038 4.671489 18 C 6.650005 4.379669 4.270401 3.668770 4.344787 19 C 10.339993 8.969257 8.934645 8.918504 9.256081 20 C 7.357539 5.361031 5.284901 4.931626 5.474780 21 C 8.350059 6.404422 6.529803 6.143836 6.764963 22 C 9.225841 7.485397 7.597319 7.341611 7.879005 23 C 9.221970 7.678017 7.633453 7.540953 7.927170 24 C 8.330886 6.832255 6.601535 6.595637 6.864936 25 C 7.356102 5.632149 5.345018 5.233722 5.555895 26 C 3.298951 2.513351 1.523503 2.534425 2.996705 27 C 3.692843 3.577505 2.531399 3.620878 3.664963 28 C 4.364694 4.718062 3.806380 4.768735 4.660626 29 C 4.694481 5.077069 4.349244 5.121834 5.100186 30 C 4.385029 4.390930 3.847890 4.419906 4.641340 31 C 3.694944 3.108596 2.562016 3.122309 3.617980 32 H 3.127292 4.449468 5.211947 6.614539 7.613453 33 H 1.081274 2.862498 3.565362 4.867865 5.896548 34 H 4.319610 2.641004 1.922197 2.495933 3.092950 35 H 4.923268 2.742587 2.168246 1.093959 2.155181 36 H 8.120564 5.739825 5.874177 4.948420 5.670949 37 H 8.597342 6.555514 6.819627 6.309424 7.043487 38 H 10.066370 8.347901 8.559986 8.273919 8.859052 39 H 8.575971 7.290250 6.944076 7.072388 7.207169 40 H 6.800457 5.141227 4.625500 4.606918 4.781940 41 H 3.958448 3.814231 2.720998 3.861318 3.816826 42 H 5.527205 6.124726 5.433032 6.173280 6.065529 43 H 5.046048 5.072062 4.696866 5.094051 5.354544 44 H 2.737168 1.091734 2.187178 2.822340 4.230728 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037630 4.212890 2.775798 2.166054 1.092270 47 H 6.835514 4.711341 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824822 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719888 3.028171 2.501874 3.717027 1.401720 22 C 5.975392 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429535 2.800006 24 C 5.539161 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760968 2.484479 3.718941 1.401057 26 C 3.860924 6.241457 5.756234 10.303385 6.767301 27 C 4.871779 7.237145 6.558569 10.544726 7.379526 28 C 6.126220 8.528824 7.910998 11.881644 8.759515 29 C 6.573416 8.982524 8.552615 12.926348 9.551939 30 C 5.866609 8.207759 7.960502 12.739917 9.094975 31 C 4.524248 6.845511 6.606872 11.496172 7.764934 32 H 6.725867 7.877751 6.987800 8.813950 7.070894 33 H 5.727965 7.630217 7.210912 11.262515 8.065101 34 H 2.456059 4.205526 3.190601 7.111627 3.797164 35 H 2.118325 4.257904 4.329100 9.800717 5.699420 36 H 3.490890 1.080445 2.213721 6.603313 2.937508 37 H 4.826295 2.740800 2.728041 4.582951 2.161411 38 H 6.864649 5.070206 4.647975 2.671216 3.407150 39 H 6.181639 5.880389 4.631825 2.673887 3.406765 40 H 3.774269 4.029579 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282736 9.783460 6.917242 42 H 7.638276 10.049651 9.629616 13.945272 10.622945 43 H 6.510044 8.764538 8.659184 13.630697 9.868273 44 H 3.390483 5.145702 5.013299 9.889687 6.133420 45 H 2.544601 3.911667 3.527760 8.134130 4.477003 46 H 2.764365 4.799048 4.188172 8.566991 5.082384 47 H 2.690587 4.481868 4.391374 9.420255 5.574254 48 H 3.434104 5.704702 5.401277 10.236058 6.523414 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038608 9.082126 9.040801 7.933316 6.720635 27 C 8.709898 9.620533 9.380319 8.159958 7.072461 28 C 10.092789 11.004235 10.740705 9.499029 8.435221 29 C 10.848359 11.859516 11.722816 10.536128 9.391039 30 C 10.325779 11.436404 11.462139 10.369924 9.136567 31 C 8.970673 10.104619 10.190675 9.150096 7.885560 32 H 7.840372 8.285862 8.018264 7.258113 6.753686 33 H 9.088096 10.046866 10.095826 9.184207 8.130590 34 H 5.124172 6.015108 5.859968 4.742173 3.554194 35 H 6.800229 8.070055 8.399887 7.542156 6.167020 36 H 2.929705 4.249390 5.271431 5.282840 4.286895 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265338 9.061317 8.689748 7.417593 6.431385 42 H 11.926132 12.926466 12.761286 11.554236 10.430773 43 H 11.052193 12.215070 12.324287 11.278335 10.012385 44 H 7.098572 8.256951 8.569973 7.791007 6.554275 45 H 5.418198 6.521684 6.823470 6.103160 4.910151 46 H 6.438666 7.423655 7.301259 6.143080 4.914310 47 H 6.771786 7.924892 8.077519 7.111256 5.801538 48 H 7.828310 8.929717 8.929476 7.816234 6.535099 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483815 7.257122 7.265017 33 H 3.118531 3.594317 4.004599 4.031073 3.601439 34 H 3.194574 3.607867 4.993090 5.875140 5.633380 35 H 2.758100 4.036576 4.993672 5.047802 4.094467 36 H 7.295130 8.312990 9.599299 10.021860 9.202091 37 H 8.338149 9.150201 10.519405 11.160762 10.513858 38 H 10.060640 10.644275 12.029942 12.855636 12.386497 39 H 8.159261 8.201705 9.487543 10.617608 10.592926 40 H 5.900317 6.136292 7.476969 8.482150 8.319575 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320373 3.653665 4.738855 5.444901 5.226982 47 H 4.006636 4.726724 5.642016 5.964145 5.410571 48 H 2.663788 3.188637 3.929218 4.240285 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937913 4.899512 0.000000 35 H 2.823116 7.116701 4.801454 3.496261 0.000000 36 H 7.842291 8.677270 8.559015 5.246698 5.201355 37 H 9.136179 8.297919 9.273531 5.652438 6.812389 38 H 11.039094 9.039998 10.892962 7.038727 8.940030 39 H 9.449510 7.313816 9.450618 5.027399 8.081428 40 H 7.127279 6.394566 7.532478 2.767084 5.623231 41 H 3.368335 5.285887 4.134752 3.165038 4.518035 42 H 3.389608 8.044763 4.798036 6.928784 6.055455 43 H 2.134963 8.059010 4.132737 6.554556 4.565498 44 H 2.791908 5.150434 2.706499 3.631941 2.574907 45 H 4.098062 4.579261 3.799996 2.544906 3.017897 46 H 4.248056 7.374731 6.209539 2.666763 3.061480 47 H 4.429976 8.567315 6.828811 3.905828 2.517680 48 H 3.069200 7.874702 5.717746 3.760583 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310154 0.000000 38 H 4.711474 2.459583 0.000000 39 H 6.297345 4.956761 4.300709 0.000000 40 H 4.757468 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816726 10.106713 7.357327 5.450492 42 H 11.084970 12.244106 13.927752 11.594657 9.501864 43 H 9.709107 11.156566 13.133679 11.554003 9.237513 44 H 6.037538 7.109357 9.066308 8.305697 6.107499 45 H 4.817815 5.517138 7.341659 6.676231 4.594656 46 H 5.810670 6.875700 8.450150 6.369334 4.032666 47 H 5.372539 6.960222 8.855906 7.529355 5.142458 48 H 6.701200 8.108444 9.920202 8.081983 5.695532 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492817 6.401558 6.062537 4.763049 4.394183 47 H 4.895081 6.879769 5.990999 4.921321 4.816772 48 H 3.550847 5.138575 4.553019 4.418674 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437860391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000006 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3145 760. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000093 -0.000001104 -0.000000802 2 9 -0.000000086 -0.000000317 -0.000000233 3 9 0.000001046 0.000001376 0.000000583 4 8 0.000000263 0.000000347 0.000000191 5 7 -0.000000660 0.000000321 0.000000627 6 7 -0.000000800 0.000000352 0.000000614 7 7 -0.000001001 0.000000987 0.000001273 8 7 0.000000117 -0.000000403 -0.000000347 9 7 -0.000000261 0.000000119 0.000000181 10 6 -0.000001072 0.000000738 0.000001075 11 6 -0.000000774 0.000000369 0.000000716 12 6 -0.000000542 -0.000000081 0.000000266 13 6 0.000000137 0.000000181 -0.000000038 14 6 0.000000263 -0.000000406 -0.000000414 15 6 0.000000976 -0.000000152 -0.000000554 16 6 0.000000186 -0.000000584 -0.000000481 17 6 -0.000000351 -0.000001177 -0.000000757 18 6 -0.000000095 -0.000000604 -0.000000598 19 6 -0.000000238 -0.000000016 0.000000059 20 6 -0.000000144 -0.000000547 -0.000000242 21 6 -0.000000416 -0.000000707 -0.000000389 22 6 -0.000000408 -0.000000679 -0.000000290 23 6 -0.000000228 -0.000000181 -0.000000028 24 6 0.000000156 0.000000064 0.000000082 25 6 0.000000097 -0.000000157 -0.000000189 26 6 0.000000232 0.000000304 0.000000113 27 6 0.000000610 0.000000744 0.000000273 28 6 0.000000741 0.000000954 0.000000437 29 6 0.000000645 0.000000767 0.000000274 30 6 0.000000412 0.000000311 0.000000039 31 6 0.000000275 0.000000091 -0.000000036 32 1 -0.000001157 0.000000996 0.000001308 33 1 -0.000000758 0.000000441 0.000000631 34 1 0.000000173 0.000000180 0.000000070 35 1 0.000000148 -0.000000617 -0.000000570 36 1 -0.000000368 -0.000001431 -0.000000931 37 1 -0.000000648 -0.000001102 -0.000000579 38 1 -0.000000698 -0.000000829 -0.000000341 39 1 0.000000313 0.000000417 0.000000173 40 1 0.000000363 0.000000148 -0.000000093 41 1 0.000000664 0.000000910 0.000000398 42 1 0.000000814 0.000000927 0.000000350 43 1 0.000000312 0.000000132 -0.000000040 44 1 -0.000000622 -0.000000271 0.000000030 45 1 -0.000000630 -0.000000251 0.000000097 46 1 0.000001026 0.000000007 -0.000000467 47 1 0.000001024 -0.000000503 -0.000000891 48 1 0.000001057 -0.000000067 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 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 0.000000129 RMS 0.000000028 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= -1.86D-11 DEPred=-2.25D-11 R= 8.28D-01 Trust test= 8.28D-01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00222 0.00238 0.00318 0.00348 0.00767 Eigenvalues --- 0.00964 0.01121 0.01291 0.01447 0.01629 Eigenvalues --- 0.01802 0.01881 0.02029 0.02059 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02184 0.02186 Eigenvalues --- 0.02195 0.02212 0.02214 0.02219 0.02237 Eigenvalues --- 0.02245 0.02264 0.02269 0.02292 0.02369 Eigenvalues --- 0.02444 0.02488 0.02578 0.03187 0.04392 Eigenvalues --- 0.04745 0.04906 0.05170 0.05469 0.05542 Eigenvalues --- 0.05629 0.05978 0.06236 0.06604 0.07296 Eigenvalues --- 0.07327 0.08361 0.08441 0.09563 0.12614 Eigenvalues --- 0.15168 0.15537 0.15648 0.15912 0.15945 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16014 0.16042 0.16157 0.16675 0.18648 Eigenvalues --- 0.19025 0.19343 0.20411 0.21970 0.22179 Eigenvalues --- 0.22256 0.22938 0.23373 0.23397 0.23764 Eigenvalues --- 0.24076 0.24575 0.24724 0.24938 0.24979 Eigenvalues --- 0.25034 0.25236 0.25558 0.25809 0.26701 Eigenvalues --- 0.27241 0.28813 0.29217 0.30373 0.31413 Eigenvalues --- 0.32044 0.33648 0.34067 0.34466 0.34532 Eigenvalues --- 0.34560 0.34673 0.34782 0.34827 0.35345 Eigenvalues --- 0.35420 0.35453 0.35471 0.35497 0.35507 Eigenvalues --- 0.35665 0.35860 0.35969 0.36242 0.36744 Eigenvalues --- 0.39114 0.40095 0.41192 0.41924 0.42426 Eigenvalues --- 0.43044 0.43955 0.45541 0.45865 0.46734 Eigenvalues --- 0.46792 0.46900 0.47063 0.47442 0.47754 Eigenvalues --- 0.47858 0.48182 0.49582 0.51259 0.52382 Eigenvalues --- 0.53262 0.54061 0.54489 0.56300 0.59498 Eigenvalues --- 0.63874 0.67573 1.26940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.55179647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22173262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 -0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91142 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 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0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.130830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972134 6.683885 2 9 0 -2.022715 10.800292 2.799960 3 9 0 2.363353 9.401665 -0.057880 4 8 0 1.083666 8.433643 4.451398 5 7 0 1.115810 11.188029 5.100698 6 7 0 2.092491 10.915193 5.989033 7 7 0 2.736831 12.567174 4.584381 8 7 0 -0.483744 7.382297 6.488686 9 7 0 3.757614 4.217056 11.984188 10 6 0 3.038578 11.766981 5.638115 11 6 0 1.518625 12.169513 4.271780 12 6 0 -0.113283 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348435 8.333695 4.370287 15 6 0 -1.349791 7.107172 3.450946 16 6 0 -1.467939 7.888969 5.800948 17 6 0 -2.181504 7.280191 8.044545 18 6 0 -0.860944 7.037298 7.767576 19 6 0 2.977497 4.699695 11.271015 20 6 0 0.126033 6.446915 8.681544 21 6 0 -0.110924 6.377382 10.061340 22 6 0 0.818099 5.803897 10.912875 23 6 0 2.015372 5.291671 10.394973 24 6 0 2.267393 5.364808 9.019367 25 6 0 1.329214 5.937609 8.175655 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172042 9.309952 1.960955 28 6 0 1.278443 9.746377 0.649444 29 6 0 0.303694 10.525243 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919921 10.436971 2.102817 32 1 0 3.979986 11.816112 6.168293 33 1 0 0.898789 12.558098 3.475565 34 1 0 0.937435 8.020062 5.322184 35 1 0 -2.212721 8.960740 4.132444 36 1 0 -2.731550 7.071914 8.950873 37 1 0 -1.022451 6.792010 10.479762 38 1 0 0.628964 5.756687 11.979925 39 1 0 3.195445 4.970112 8.619780 40 1 0 1.519420 5.989348 7.109479 41 1 0 1.954074 8.706418 2.404508 42 1 0 0.422935 10.848262 -0.982150 43 1 0 -1.610940 11.481374 0.373718 44 1 0 -0.936742 11.089838 4.817265 45 1 0 -0.268733 10.108206 6.135431 46 1 0 -0.459640 6.501017 3.633317 47 1 0 -2.235860 6.493282 3.632626 48 1 0 -1.352901 7.413217 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895333 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786257 0.000000 5 N 5.428742 3.910763 5.599856 2.830065 0.000000 6 N 5.889411 5.207524 6.239334 3.088712 1.348142 7 N 7.615178 5.381385 5.631209 4.453843 2.190054 8 N 2.554263 5.259070 7.418985 2.777165 4.355305 9 N 9.345456 12.692567 13.184671 9.037286 10.146726 10 C 7.175860 5.882711 6.204434 4.042415 2.078711 11 C 6.595901 4.072113 5.207735 3.765392 1.346356 12 C 4.081862 3.015543 5.818299 2.420415 1.442326 13 C 4.030189 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840993 15 C 3.714431 3.809954 5.600357 2.946548 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248518 17 C 1.714133 6.318385 9.529201 4.990240 5.899975 18 C 2.541608 6.339325 8.787724 4.090027 5.314919 19 C 8.186565 11.574894 12.281269 8.002258 9.145336 20 C 3.981020 7.626404 9.492823 4.770565 6.023311 21 C 4.698408 8.714626 10.847440 6.093169 7.018203 22 C 6.072019 9.942513 11.648572 6.981173 7.928361 23 C 6.761971 10.214464 11.237228 6.787205 7.975313 24 C 6.292201 9.307553 9.934880 5.628970 7.112807 25 C 4.977261 7.986189 8.992232 4.490053 6.088335 26 C 5.254875 2.374472 3.622399 2.352801 3.023926 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681716 29 C 7.825730 3.615655 2.348484 4.938827 5.162395 30 C 6.908512 2.342898 3.605784 4.790582 4.731321 31 C 5.588275 1.354314 4.064524 3.680152 3.700754 32 H 7.951313 6.957728 6.870829 4.772578 3.120538 33 H 6.798869 3.475846 4.959158 4.242353 2.136643 34 H 4.129965 4.780562 5.734733 0.975039 3.180705 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449982 7.227515 10.608648 6.054375 6.824107 37 H 4.422724 8.720448 11.371714 6.593320 7.268526 38 H 6.770982 10.804680 12.696564 8.003223 8.778398 39 H 7.117953 9.751435 9.779204 5.816448 7.441190 40 H 4.918269 7.366400 7.982930 3.637287 5.587879 41 H 6.558436 4.511712 2.591184 2.240932 3.759059 42 H 8.859640 4.504206 2.590779 5.982508 6.131603 43 H 7.345505 2.553446 4.506269 5.759951 5.464938 44 H 4.159707 2.309262 6.124344 3.357273 2.074354 45 H 3.480444 3.831553 6.766401 2.732968 2.038050 46 H 4.210514 4.649888 5.477955 2.605013 5.157841 47 H 3.467483 4.391936 6.575051 3.931239 5.952274 48 H 4.608109 3.475540 4.880063 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400908 6.393859 0.000000 9 N 9.142185 11.203732 7.629445 0.000000 10 C 1.320518 1.357098 5.688205 9.888935 0.000000 11 C 2.202635 1.319046 5.642835 11.302030 2.083065 12 C 2.424727 3.598270 3.370553 10.047373 3.463700 13 C 3.299930 4.399371 2.972980 10.018957 4.284464 14 C 4.596133 5.887069 2.477995 10.049375 5.713206 15 C 5.726449 6.913522 3.170740 10.356379 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947620 17 C 5.975400 8.007181 2.305106 7.757366 7.291875 18 C 5.188840 7.325042 1.377267 6.860369 6.489281 19 C 8.204570 10.327934 6.484383 1.161955 9.037689 20 C 5.575130 7.814127 2.460772 5.391485 6.785903 21 C 6.483089 8.741871 3.729974 4.830108 7.650624 22 C 7.210661 9.459032 4.874382 3.508066 8.265107 23 C 7.144386 9.338974 5.086785 2.591488 8.099648 24 C 6.326159 8.471337 4.247749 3.511162 7.281168 25 C 5.490014 7.670057 2.867021 4.833462 6.583511 26 C 4.052581 4.377410 4.430648 11.359815 4.677860 27 C 4.432769 4.465470 5.192092 11.536376 4.800255 28 C 5.526302 5.056433 6.541477 12.852864 5.662839 29 C 6.218786 5.539667 7.211679 13.937243 6.347830 30 C 5.954702 5.464543 6.689221 13.801449 6.255249 31 C 4.940243 4.905891 5.362567 12.578083 5.471469 32 H 2.099149 2.149025 6.299703 9.571820 1.081551 33 H 3.231344 2.146615 6.146479 12.253266 3.143435 34 H 3.187573 4.945544 1.946079 8.173039 4.307437 35 H 5.079534 6.140739 3.321553 10.945197 6.141512 36 H 6.842124 8.897603 3.348333 7.711062 8.143243 37 H 6.846177 9.068640 4.070299 5.634067 8.042626 38 H 8.040080 10.272288 5.833904 3.486967 9.063577 39 H 6.594037 8.614530 4.888418 3.493189 7.423770 40 H 5.084069 7.150245 2.517610 5.649188 6.152544 41 H 4.212679 4.502221 4.937283 10.732073 4.582511 42 H 7.168633 6.268576 8.285431 14.940512 7.177293 43 H 6.750387 6.149126 7.447539 14.710361 7.029471 44 H 3.252660 3.966346 4.092030 10.983483 4.115275 45 H 2.499608 4.181590 2.757100 9.226326 3.733251 46 H 5.616735 6.922442 2.988371 9.630096 6.632278 47 H 6.621221 7.907317 3.466602 10.528605 7.723573 48 H 6.082931 6.931983 4.178297 11.320466 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479451 17 C 7.199318 4.781313 4.814830 3.912039 4.671492 18 C 6.650005 4.379668 4.270401 3.668769 4.344784 19 C 10.340008 8.969265 8.934649 8.918503 9.256071 20 C 7.357544 5.361034 5.284903 4.931626 5.474775 21 C 8.350042 6.404409 6.529794 6.143832 6.764961 22 C 9.225830 7.485389 7.597314 7.341608 7.879001 23 C 9.221983 7.678024 7.633456 7.540952 7.927161 24 C 8.330921 6.832278 6.601548 6.595639 6.864923 25 C 7.356137 5.632173 5.345032 5.233723 5.555882 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531400 3.620878 3.664963 28 C 4.364698 4.718063 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100187 30 C 4.385030 4.390930 3.847890 4.419906 4.641343 31 C 3.694944 3.108595 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862498 3.565364 4.867866 5.896551 34 H 4.319614 2.641006 1.922197 2.495931 3.092944 35 H 4.923269 2.742589 2.168246 1.093959 2.155181 36 H 8.120555 5.739817 5.874175 4.948421 5.670952 37 H 8.597304 6.555485 6.819609 6.309417 7.043489 38 H 10.066346 8.347884 8.559975 8.273915 8.859050 39 H 8.576025 7.290284 6.944096 7.072392 7.207152 40 H 6.800513 5.141267 4.625525 4.606922 4.781921 41 H 3.958453 3.814231 2.720999 3.861318 3.816824 42 H 5.527208 6.124726 5.433032 6.173280 6.065530 43 H 5.046048 5.072062 4.696866 5.094051 5.354547 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037633 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429535 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760966 2.484479 3.718941 1.401057 26 C 3.860924 6.241455 5.756234 10.303390 6.767302 27 C 4.871779 7.237144 6.558569 10.544731 7.379527 28 C 6.126220 8.528823 7.910998 11.881648 8.759517 29 C 6.573416 8.982523 8.552615 12.926353 9.551940 30 C 5.866608 8.207756 7.960501 12.739921 9.094976 31 C 4.524247 6.845508 6.606872 11.496176 7.764935 32 H 6.725866 7.877745 6.987802 8.813974 7.070902 33 H 5.727964 7.630209 7.210912 11.262529 8.065106 34 H 2.456058 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937507 37 H 4.826290 2.740805 2.728040 4.582952 2.161410 38 H 6.864647 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880386 4.631824 2.673887 3.406765 40 H 3.774271 4.029574 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783464 6.917245 42 H 7.638275 10.049650 9.629616 13.945276 10.622947 43 H 6.510043 8.764535 8.659183 13.630701 9.868274 44 H 3.390481 5.145695 5.013298 9.889696 6.133423 45 H 2.544599 3.911659 3.527759 8.134139 4.477006 46 H 2.764363 4.799048 4.188166 8.566977 5.082375 47 H 2.690588 4.481875 4.391373 9.420246 5.574250 48 H 3.434104 5.704705 5.401274 10.236047 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038601 9.082120 9.040804 7.933328 6.720648 27 C 8.709891 9.620528 9.380322 8.159971 7.072475 28 C 10.092782 11.004230 10.740709 9.499041 8.435233 29 C 10.848351 11.859510 11.722820 10.536140 9.391051 30 C 10.325772 11.436399 11.462142 10.369936 9.136578 31 C 8.970665 10.104614 10.190678 9.150108 7.885572 32 H 7.840353 8.285850 8.018284 7.258163 6.753732 33 H 9.088080 10.046856 10.095838 9.184239 8.130621 34 H 5.124164 6.015102 5.859971 4.742186 3.554209 35 H 6.800228 8.070054 8.399888 7.542160 6.167024 36 H 2.929709 4.249392 5.271429 5.282835 4.286889 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265331 9.061312 8.689752 7.417607 6.431399 42 H 11.926125 12.926461 12.761289 11.554248 10.430784 43 H 11.052185 12.215065 12.324290 11.278346 10.012396 44 H 7.098559 8.256943 8.569980 7.791028 6.554297 45 H 5.418183 6.521676 6.823478 6.103184 4.910176 46 H 6.438662 7.423648 7.301246 6.143062 4.914291 47 H 6.771790 7.924893 8.077510 7.111239 5.801520 48 H 7.828308 8.929712 8.929466 7.816221 6.535086 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654291 5.645094 6.483813 7.257121 7.265016 33 H 3.118535 3.594324 4.004606 4.031079 3.601442 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047800 4.094465 36 H 7.295128 8.312989 9.599298 10.021859 9.202088 37 H 8.338132 9.150186 10.519389 11.160746 10.513841 38 H 10.060630 10.644265 12.029932 12.855626 12.386487 39 H 8.159281 8.201727 9.487564 10.617627 10.592945 40 H 5.900340 6.136316 7.476991 8.482170 8.319594 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320377 3.653668 4.738860 5.444907 5.226988 47 H 4.006636 4.726722 5.642015 5.964145 5.410571 48 H 2.663787 3.188632 3.929215 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514539 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937916 4.899517 0.000000 35 H 2.823115 7.116703 4.801455 3.496261 0.000000 36 H 7.842288 8.677263 8.559006 5.246696 5.201356 37 H 9.136163 8.297876 9.273495 5.652422 6.812384 38 H 11.039084 9.039969 10.892940 7.038718 8.940027 39 H 9.449529 7.313892 9.450667 5.027420 8.081433 40 H 7.127300 6.394638 7.532529 2.767116 5.623236 41 H 3.368335 5.285887 4.134759 3.165039 4.518034 42 H 3.389608 8.044762 4.798042 6.928784 6.055452 43 H 2.134963 8.059008 4.132739 6.554556 4.565497 44 H 2.791908 5.150434 2.706496 3.631943 2.574909 45 H 4.098062 4.579262 3.799995 2.544908 3.017901 46 H 4.248061 7.374728 6.209545 2.666756 3.061480 47 H 4.429977 8.567314 6.828813 3.905824 2.517678 48 H 3.069204 7.874697 5.717749 3.760575 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310167 0.000000 38 H 4.711479 2.459584 0.000000 39 H 6.297338 4.956762 4.300709 0.000000 40 H 4.757460 4.296997 4.956641 2.475664 0.000000 41 H 8.214717 8.816711 10.106703 7.357350 5.450518 42 H 11.084969 12.244091 13.927742 11.594677 9.501884 43 H 9.709104 11.156549 13.133669 11.554021 9.237531 44 H 6.037530 7.109328 9.066291 8.305729 6.107534 45 H 4.817806 5.517106 7.341641 6.676266 4.594698 46 H 5.810671 6.875699 8.450145 6.369311 4.032640 47 H 5.372548 6.960235 8.855912 7.529331 5.142430 48 H 6.701204 8.108444 9.920199 8.081966 5.695514 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401564 6.062544 4.763049 4.394181 47 H 4.895078 6.879768 5.990999 4.921321 4.816772 48 H 3.550840 5.138576 4.553024 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435928531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000006 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000086 -0.000001151 -0.000000859 2 9 -0.000000038 -0.000000320 -0.000000254 3 9 0.000001023 0.000001385 0.000000606 4 8 0.000000239 0.000000381 0.000000150 5 7 -0.000000606 0.000000170 0.000000382 6 7 -0.000000933 0.000000555 0.000000850 7 7 -0.000000963 0.000000698 0.000001024 8 7 0.000000132 -0.000000360 -0.000000394 9 7 -0.000000184 0.000000072 0.000000243 10 6 -0.000000952 0.000000821 0.000001092 11 6 -0.000000911 0.000000717 0.000000950 12 6 -0.000000493 -0.000000059 0.000000166 13 6 0.000000057 0.000000052 -0.000000013 14 6 0.000000292 -0.000000317 -0.000000409 15 6 0.000000898 -0.000000254 -0.000000599 16 6 0.000000054 -0.000000615 -0.000000555 17 6 -0.000000249 -0.000001117 -0.000000770 18 6 -0.000000099 -0.000000693 -0.000000428 19 6 -0.000000480 0.000000123 -0.000000130 20 6 -0.000000100 -0.000000521 -0.000000387 21 6 -0.000000440 -0.000000792 -0.000000363 22 6 -0.000000341 -0.000000686 -0.000000282 23 6 -0.000000078 -0.000000246 -0.000000035 24 6 0.000000089 0.000000073 0.000000149 25 6 0.000000177 -0.000000105 -0.000000094 26 6 0.000000352 0.000000291 0.000000106 27 6 0.000000556 0.000000755 0.000000317 28 6 0.000000790 0.000000929 0.000000400 29 6 0.000000681 0.000000756 0.000000279 30 6 0.000000379 0.000000326 0.000000037 31 6 0.000000186 0.000000061 0.000000038 32 1 -0.000001146 0.000000977 0.000001315 33 1 -0.000000719 0.000000424 0.000000729 34 1 0.000000209 0.000000197 0.000000048 35 1 0.000000197 -0.000000608 -0.000000519 36 1 -0.000000393 -0.000001408 -0.000000905 37 1 -0.000000689 -0.000001111 -0.000000561 38 1 -0.000000728 -0.000000828 -0.000000352 39 1 0.000000276 0.000000444 0.000000166 40 1 0.000000365 0.000000134 -0.000000082 41 1 0.000000663 0.000000908 0.000000404 42 1 0.000000817 0.000000935 0.000000340 43 1 0.000000306 0.000000141 -0.000000043 44 1 -0.000000588 -0.000000306 0.000000083 45 1 -0.000000623 -0.000000268 0.000000071 46 1 0.000001020 0.000000020 -0.000000472 47 1 0.000001035 -0.000000508 -0.000000892 48 1 0.000001047 -0.000000071 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 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 0.000000284 RMS 0.000000034 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= -1.00D-11 DEPred=-5.13D-12 R= 1.95D+00 Trust test= 1.95D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00195 0.00238 0.00319 0.00347 0.00765 Eigenvalues --- 0.00963 0.01124 0.01275 0.01444 0.01628 Eigenvalues --- 0.01802 0.01881 0.02030 0.02061 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02184 0.02186 Eigenvalues --- 0.02197 0.02212 0.02214 0.02219 0.02237 Eigenvalues --- 0.02245 0.02264 0.02269 0.02294 0.02368 Eigenvalues --- 0.02452 0.02486 0.02588 0.03193 0.04399 Eigenvalues --- 0.04759 0.04872 0.05162 0.05456 0.05545 Eigenvalues --- 0.05630 0.05979 0.06229 0.06621 0.07290 Eigenvalues --- 0.07354 0.08365 0.08446 0.09585 0.12624 Eigenvalues --- 0.15202 0.15534 0.15662 0.15898 0.15944 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16014 0.16041 0.16153 0.16657 0.18621 Eigenvalues --- 0.19047 0.19317 0.20422 0.21958 0.22173 Eigenvalues --- 0.22248 0.22939 0.23379 0.23416 0.23782 Eigenvalues --- 0.24073 0.24557 0.24711 0.24939 0.24972 Eigenvalues --- 0.25034 0.25249 0.25530 0.25810 0.26692 Eigenvalues --- 0.27256 0.28827 0.29238 0.30373 0.31412 Eigenvalues --- 0.32153 0.33679 0.34118 0.34461 0.34529 Eigenvalues --- 0.34557 0.34682 0.34787 0.34840 0.35352 Eigenvalues --- 0.35421 0.35455 0.35472 0.35501 0.35510 Eigenvalues --- 0.35667 0.35852 0.35967 0.36257 0.36771 Eigenvalues --- 0.39150 0.40142 0.40997 0.41953 0.42417 Eigenvalues --- 0.43133 0.43942 0.45541 0.45999 0.46775 Eigenvalues --- 0.46857 0.46906 0.47076 0.47426 0.47766 Eigenvalues --- 0.47856 0.48190 0.49642 0.51283 0.52462 Eigenvalues --- 0.53308 0.54041 0.54487 0.56304 0.59513 Eigenvalues --- 0.63903 0.67662 1.26961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.91580683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94731883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.481845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961302 7.972121 6.683883 2 9 0 -2.022711 10.800303 2.799965 3 9 0 2.363341 9.401650 -0.057887 4 8 0 1.083661 8.433638 4.451395 5 7 0 1.115822 11.188022 5.100696 6 7 0 2.092500 10.915183 5.989035 7 7 0 2.736856 12.567150 4.584374 8 7 0 -0.483747 7.382305 6.488689 9 7 0 3.757625 4.217082 11.984191 10 6 0 3.038595 11.766960 5.638112 11 6 0 1.518645 12.169500 4.271776 12 6 0 -0.113275 10.433299 5.104931 13 6 0 -0.057448 9.194437 4.170707 14 6 0 -1.348440 8.333701 4.370290 15 6 0 -1.349806 7.107180 3.450946 16 6 0 -1.467943 7.888972 5.800951 17 6 0 -2.181512 7.280177 8.044541 18 6 0 -0.860948 7.037296 7.767577 19 6 0 2.977504 4.699716 11.271018 20 6 0 0.126031 6.446917 8.681545 21 6 0 -0.110947 6.377341 10.061336 22 6 0 0.818079 5.803861 10.912871 23 6 0 2.015376 5.291685 10.394976 24 6 0 2.267417 5.364865 9.019376 25 6 0 1.329235 5.937659 8.175664 26 6 0 0.054291 9.652225 2.721912 27 6 0 1.172034 9.309944 1.960952 28 6 0 1.278435 9.746369 0.649440 29 6 0 0.303689 10.525240 0.045847 30 6 0 -0.815981 10.874538 0.793112 31 6 0 -0.919922 10.436975 2.102818 32 1 0 3.980004 11.816085 6.168291 33 1 0 0.898813 12.558087 3.475559 34 1 0 0.937431 8.020060 5.322182 35 1 0 -2.212724 8.960751 4.132452 36 1 0 -2.731561 7.071893 8.950866 37 1 0 -1.022494 6.791928 10.479755 38 1 0 0.628926 5.756617 11.979917 39 1 0 3.195487 4.970208 8.619794 40 1 0 1.519457 5.989431 7.109492 41 1 0 1.954064 8.706406 2.404503 42 1 0 0.422929 10.848258 -0.982152 43 1 0 -1.610938 11.481382 0.373721 44 1 0 -0.936731 11.089844 4.817268 45 1 0 -0.268725 10.108208 6.135431 46 1 0 -0.459656 6.501021 3.633313 47 1 0 -2.235877 6.493294 3.632630 48 1 0 -1.352919 7.413227 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895343 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643137 4.240033 4.786256 0.000000 5 N 5.428760 3.910765 5.599857 2.830063 0.000000 6 N 5.889426 5.207526 6.239342 3.088714 1.348142 7 N 7.615197 5.381389 5.631206 4.453836 2.190054 8 N 2.554263 5.259069 7.418983 2.777164 4.355299 9 N 9.345456 12.692561 13.184666 9.037281 10.146705 10 C 7.175876 5.882714 6.204439 4.042413 2.078711 11 C 6.595921 4.072117 5.207733 3.765387 1.346356 12 C 4.081880 3.015544 5.818299 2.420415 1.442326 13 C 4.030196 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875932 2.435505 3.840993 15 C 3.714421 3.809953 5.600353 2.946549 5.045222 16 C 1.736837 4.217764 7.161906 2.937455 4.248520 17 C 1.714132 6.318393 9.529201 4.990244 5.899990 18 C 2.541609 6.339328 8.787723 4.090029 5.314922 19 C 8.186566 11.574889 12.281265 8.002254 9.145318 20 C 3.981020 7.626405 9.492822 4.770565 6.023308 21 C 4.698408 8.714640 10.847452 6.093183 7.018230 22 C 6.072019 9.942523 11.648581 6.981184 7.928380 23 C 6.761972 10.214461 11.237225 6.787202 7.975298 24 C 6.292203 9.307538 9.934864 5.628952 7.112761 25 C 4.977263 7.986175 8.992216 4.490033 6.088290 26 C 5.254880 2.374472 3.622399 2.352800 3.023927 27 C 6.417189 3.623743 2.345918 2.641595 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681718 29 C 7.825733 3.615655 2.348485 4.938826 5.162397 30 C 6.908517 2.342898 3.605784 4.790581 4.731323 31 C 5.588281 1.354314 4.064524 3.680152 3.700756 32 H 7.951328 6.957731 6.870835 4.772576 3.120538 33 H 6.798890 3.475850 4.959150 4.242347 2.136643 34 H 4.129969 4.780562 5.734732 0.975039 3.180701 35 H 2.836822 2.279381 6.220426 3.353466 4.120371 36 H 2.449981 7.227524 10.608648 6.054379 6.824125 37 H 4.422722 8.720475 11.371737 6.593347 7.268584 38 H 6.770980 10.804697 12.696581 8.003241 8.778434 39 H 7.117955 9.751411 9.779176 5.816417 7.441119 40 H 4.918272 7.366374 7.982900 3.637244 5.587801 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131605 43 H 7.345511 2.553446 4.506269 5.759951 5.464941 44 H 4.159728 2.309263 6.124345 3.357273 2.074355 45 H 3.480464 3.831553 6.766401 2.732968 2.038050 46 H 4.210504 4.649886 5.477948 2.605014 5.157841 47 H 3.467466 4.391936 6.575047 3.931239 5.952275 48 H 4.608099 3.475537 4.880061 3.343436 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400901 6.393850 0.000000 9 N 9.142160 11.203700 7.629444 0.000000 10 C 1.320518 1.357098 5.688196 9.888902 0.000000 11 C 2.202635 1.319045 5.642829 11.302006 2.083065 12 C 2.424726 3.598270 3.370549 10.047360 3.463700 13 C 3.299933 4.399369 2.972978 10.018951 4.284464 14 C 4.596134 5.887068 2.477996 10.049375 5.713205 15 C 5.726452 6.913518 3.170747 10.356388 6.764267 16 C 4.676546 6.406695 1.303203 8.889420 5.947620 17 C 5.975413 8.007196 2.305106 7.757367 7.291889 18 C 5.188841 7.325043 1.377267 6.860369 6.489282 19 C 8.204548 10.327906 6.484382 1.161955 9.037660 20 C 5.575124 7.814120 2.460772 5.391485 6.785895 21 C 6.483118 8.741901 3.729978 4.830107 7.650655 22 C 7.210681 9.459052 4.874384 3.508065 8.265127 23 C 7.144368 9.338952 5.086785 2.591487 8.099625 24 C 6.326104 8.471277 4.247746 3.511161 7.281104 25 C 5.489960 7.670000 2.867017 4.833461 6.583451 26 C 4.052586 4.377409 4.430647 11.359810 4.677863 27 C 4.432775 4.465467 5.192091 11.536370 4.800258 28 C 5.526310 5.056432 6.541476 12.852858 5.662844 29 C 6.218793 5.539668 7.211679 13.937237 6.347835 30 C 5.954707 5.464545 6.689221 13.801444 6.255254 31 C 4.940248 4.905893 5.362567 12.578078 5.471473 32 H 2.099149 2.149025 6.299693 9.571782 1.081551 33 H 3.231344 2.146615 6.146474 12.253244 3.143435 34 H 3.187571 4.945535 1.946078 8.173035 4.307431 35 H 5.079534 6.140741 3.321553 10.945194 6.141513 36 H 6.842140 8.897622 3.348334 7.711066 8.143260 37 H 6.846239 9.068706 4.070307 5.634066 8.042692 38 H 8.040119 10.272331 5.833908 3.486967 9.063620 39 H 6.593951 8.614434 4.888413 3.493189 7.423670 40 H 5.083977 7.150151 2.517602 5.649186 6.152445 41 H 4.212687 4.502216 4.937281 10.732068 4.582513 42 H 7.168639 6.268577 8.285430 14.940507 7.177299 43 H 6.750392 6.149130 7.447539 14.710355 7.029476 44 H 3.252659 3.966348 4.092028 10.983471 4.115275 45 H 2.499605 4.181590 2.757095 9.226313 3.733250 46 H 5.616739 6.922437 2.988380 9.630109 6.632277 47 H 6.621223 7.907314 3.466609 10.528617 7.723572 48 H 6.082935 6.931980 4.178302 11.320476 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789910 2.544335 1.564405 0.000000 15 C 5.876126 3.915066 2.558298 1.532824 0.000000 16 C 5.438842 2.965327 2.520204 1.502949 2.479451 17 C 7.199333 4.781328 4.814835 3.912039 4.671486 18 C 6.650008 4.379673 4.270403 3.668770 4.344786 19 C 10.339987 8.969254 8.934644 8.918503 9.256080 20 C 7.357540 5.361034 5.284903 4.931627 5.474779 21 C 8.350071 6.404432 6.529809 6.143837 6.764960 22 C 9.225850 7.485405 7.597324 7.341612 7.879003 23 C 9.221967 7.678016 7.633453 7.540952 7.927170 24 C 8.330872 6.832247 6.601531 6.595636 6.864938 25 C 7.356090 5.632141 5.345013 5.233720 5.555897 26 C 3.298952 2.513351 1.523503 2.534425 2.996704 27 C 3.692845 3.577506 2.531399 3.620877 3.664960 28 C 4.364697 4.718063 3.806380 4.768734 4.660622 29 C 4.694484 5.077070 4.349244 5.121833 5.100184 30 C 4.385033 4.390930 3.847890 4.419906 4.641340 31 C 3.694946 3.108596 2.562016 3.122309 3.617981 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862499 3.565362 4.867866 5.896548 34 H 4.319608 2.641004 1.922197 2.495932 3.092948 35 H 4.923271 2.742590 2.168246 1.093959 2.155181 36 H 8.120575 5.739833 5.874180 4.948420 5.670945 37 H 8.597364 6.555532 6.819637 6.309426 7.043484 38 H 10.066385 8.347913 8.559993 8.273921 8.859049 39 H 8.575947 7.290236 6.944067 7.072386 7.207172 40 H 6.800432 5.141210 4.625489 4.606915 4.781944 41 H 3.958449 3.814232 2.720998 3.861316 3.816821 42 H 5.527208 6.124727 5.433032 6.173279 6.065527 43 H 5.046051 5.072062 4.696866 5.094052 5.354545 44 H 2.737168 1.091734 2.187178 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725873 4.169096 46 H 6.037629 4.212891 2.775798 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719889 3.028170 2.501874 3.717027 1.401721 22 C 5.975392 4.405039 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429534 2.800005 24 C 5.539160 4.940820 3.761742 2.452863 2.422912 25 C 4.155850 3.760969 2.484480 3.718940 1.401057 26 C 3.860924 6.241459 5.756236 10.303385 6.767302 27 C 4.871779 7.237146 6.558569 10.544726 7.379527 28 C 6.126220 8.528825 7.910999 11.881643 8.759516 29 C 6.573416 8.982525 8.552616 12.926348 9.551940 30 C 5.866610 8.207761 7.960503 12.739917 9.094976 31 C 4.524249 6.845514 6.606874 11.496171 7.764936 32 H 6.725866 7.877757 6.987801 8.813940 7.070893 33 H 5.727968 7.630225 7.210916 11.262510 8.065103 34 H 2.456059 4.205529 3.190603 7.111626 3.797166 35 H 2.118325 4.257904 4.329101 9.800716 5.699420 36 H 3.490891 1.080445 2.213721 6.603313 2.937509 37 H 4.826296 2.740798 2.728042 4.582950 2.161411 38 H 6.864650 5.070205 4.647975 2.671216 3.407150 39 H 6.181637 5.880391 4.631824 2.673887 3.406765 40 H 3.774267 4.029580 2.682802 4.594297 2.149950 41 H 4.890213 7.137727 6.282737 9.783460 6.917243 42 H 7.638275 10.049652 9.629617 13.945271 10.622947 43 H 6.510044 8.764540 8.659185 13.630696 9.868275 44 H 3.390487 5.145711 5.013304 9.889685 6.133423 45 H 2.544603 3.911676 3.527765 8.134128 4.477005 46 H 2.764363 4.799042 4.188169 8.566989 5.082382 47 H 2.690587 4.481864 4.391373 9.420257 5.574254 48 H 3.434103 5.704700 5.401276 10.236056 6.523413 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411103 1.385688 0.000000 26 C 8.038614 9.082130 9.040801 7.933312 6.720632 27 C 8.709903 9.620538 9.380319 8.159954 7.072457 28 C 10.092795 11.004240 10.740705 9.499025 8.435217 29 C 10.848364 11.859520 11.722817 10.536124 9.391036 30 C 10.325785 11.436409 11.462139 10.369921 9.136563 31 C 8.970678 10.104624 10.190675 9.150093 7.885556 32 H 7.840384 8.285871 8.018256 7.258091 6.753666 33 H 9.088107 10.046875 10.095823 9.184194 8.130578 34 H 5.124178 6.015113 5.859969 4.742169 3.554189 35 H 6.800231 8.070057 8.399886 7.542155 6.167019 36 H 2.929703 4.249389 5.271432 5.282842 4.286897 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265344 9.061322 8.689749 7.417589 6.431381 42 H 11.926137 12.926471 12.761286 11.554233 10.430769 43 H 11.052199 12.215075 12.324287 11.278332 10.012382 44 H 7.098582 8.256958 8.569972 7.791000 6.554269 45 H 5.418209 6.521693 6.823469 6.103151 4.910142 46 H 6.438662 7.423652 7.301258 6.143082 4.914311 47 H 6.771782 7.924890 8.077521 7.111262 5.801544 48 H 7.828309 8.929715 8.929474 7.816235 6.535099 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645098 6.483819 7.257127 7.265021 33 H 3.118531 3.594317 4.004600 4.031075 3.601441 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295132 8.312991 9.599300 10.021861 9.202093 37 H 8.338159 9.150210 10.519414 11.160771 10.513867 38 H 10.060647 10.644283 12.029949 12.855643 12.386504 39 H 8.159253 8.201697 9.487536 10.617600 10.592919 40 H 5.900308 6.136283 7.476960 8.482142 8.319567 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320374 3.653663 4.738854 5.444901 5.226984 47 H 4.006634 4.726720 5.642012 5.964142 5.410570 48 H 2.663786 3.188630 3.929212 4.240281 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113090 4.158739 0.000000 34 H 4.433457 4.937910 4.899510 0.000000 35 H 2.823116 7.116702 4.801458 3.496261 0.000000 36 H 7.842294 8.677279 8.559026 5.246701 5.201355 37 H 9.136189 8.297943 9.273552 5.652448 6.812393 38 H 11.039101 9.040015 10.892976 7.038734 8.940032 39 H 9.449503 7.313779 9.450596 5.027391 8.081425 40 H 7.127271 6.394532 7.532457 2.767071 5.623228 41 H 3.368335 5.285890 4.134751 3.165038 4.518033 42 H 3.389608 8.044768 4.798038 6.928784 6.055454 43 H 2.134963 8.059013 4.132741 6.554556 4.565499 44 H 2.791909 5.150434 2.706500 3.631942 2.574912 45 H 4.098062 4.579260 3.799997 2.544906 3.017899 46 H 4.248058 7.374727 6.209539 2.666761 3.061480 47 H 4.429975 8.567313 6.828811 3.905827 2.517678 48 H 3.069200 7.874698 5.717745 3.760580 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310149 0.000000 38 H 4.711472 2.459582 0.000000 39 H 6.297348 4.956761 4.300709 0.000000 40 H 4.757472 4.296997 4.956641 2.475662 0.000000 41 H 8.214718 8.816735 10.106720 7.357319 5.450482 42 H 11.084971 12.244115 13.927759 11.594650 9.501856 43 H 9.709110 11.156575 13.133686 11.553996 9.237506 44 H 6.037548 7.109374 9.066319 8.305684 6.107485 45 H 4.817825 5.517157 7.341671 6.676216 4.594639 46 H 5.810664 6.875694 8.450145 6.369337 4.032671 47 H 5.372534 6.960215 8.855902 7.529363 5.142469 48 H 6.701197 8.108442 9.920199 8.081984 5.695534 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511426 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492813 6.401558 6.062540 4.763051 4.394184 47 H 4.895075 6.879765 5.990998 4.921323 4.816773 48 H 3.550839 5.138572 4.553020 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436742219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2790 398. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3140 1527. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000174 -0.000001179 -0.000000914 2 9 -0.000000032 -0.000000374 -0.000000225 3 9 0.000001106 0.000001360 0.000000541 4 8 0.000000373 0.000000292 0.000000115 5 7 -0.000000932 0.000000647 0.000000691 6 7 -0.000000577 0.000000222 0.000000649 7 7 -0.000001139 0.000001130 0.000001339 8 7 -0.000000019 -0.000000420 -0.000000274 9 7 -0.000000351 0.000000137 0.000000139 10 6 -0.000001076 0.000000691 0.000001067 11 6 -0.000000632 0.000000091 0.000000563 12 6 -0.000000558 -0.000000323 0.000000129 13 6 0.000000084 0.000000355 0.000000025 14 6 0.000000389 -0.000000391 -0.000000408 15 6 0.000000916 -0.000000200 -0.000000546 16 6 0.000000152 -0.000000527 -0.000000484 17 6 -0.000000180 -0.000001043 -0.000000811 18 6 -0.000000070 -0.000000740 -0.000000506 19 6 0.000000158 -0.000000209 0.000000338 20 6 -0.000000148 -0.000000508 -0.000000274 21 6 -0.000000439 -0.000000760 -0.000000523 22 6 -0.000000460 -0.000000590 -0.000000310 23 6 -0.000000416 -0.000000103 -0.000000052 24 6 0.000000065 0.000000074 -0.000000108 25 6 0.000000088 -0.000000078 -0.000000144 26 6 0.000000246 0.000000267 0.000000099 27 6 0.000000667 0.000000709 0.000000268 28 6 0.000000604 0.000001025 0.000000513 29 6 0.000000695 0.000000742 0.000000208 30 6 0.000000441 0.000000274 0.000000094 31 6 0.000000177 0.000000202 -0.000000028 32 1 -0.000001135 0.000001023 0.000001323 33 1 -0.000000739 0.000000461 0.000000667 34 1 0.000000132 0.000000200 0.000000159 35 1 0.000000127 -0.000000515 -0.000000565 36 1 -0.000000335 -0.000001410 -0.000000931 37 1 -0.000000638 -0.000001071 -0.000000575 38 1 -0.000000664 -0.000000822 -0.000000295 39 1 0.000000352 0.000000364 0.000000188 40 1 0.000000346 0.000000109 -0.000000084 41 1 0.000000667 0.000000934 0.000000406 42 1 0.000000811 0.000000925 0.000000376 43 1 0.000000308 0.000000124 -0.000000028 44 1 -0.000000644 -0.000000250 -0.000000006 45 1 -0.000000633 -0.000000256 0.000000129 46 1 0.000001025 0.000000025 -0.000000487 47 1 0.000001003 -0.000000532 -0.000000890 48 1 0.000001061 -0.000000082 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001410 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 0.000000366 RMS 0.000000064 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= 1.77D-11 DEPred=-7.48D-12 R=-2.37D+00 Trust test=-2.37D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00222 0.00260 0.00318 0.00357 0.00766 Eigenvalues --- 0.00969 0.01097 0.01287 0.01407 0.01627 Eigenvalues --- 0.01802 0.01881 0.02029 0.02062 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02185 0.02186 Eigenvalues --- 0.02195 0.02212 0.02214 0.02221 0.02237 Eigenvalues --- 0.02246 0.02264 0.02269 0.02293 0.02367 Eigenvalues --- 0.02443 0.02492 0.02636 0.03190 0.04395 Eigenvalues --- 0.04742 0.04907 0.05156 0.05417 0.05543 Eigenvalues --- 0.05626 0.05977 0.06214 0.06592 0.07276 Eigenvalues --- 0.07341 0.08340 0.08453 0.09558 0.12606 Eigenvalues --- 0.15015 0.15533 0.15621 0.15891 0.15944 Eigenvalues --- 0.15996 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16013 0.16037 0.16146 0.16651 0.18626 Eigenvalues --- 0.19064 0.19318 0.20502 0.21949 0.22140 Eigenvalues --- 0.22249 0.22952 0.23350 0.23418 0.23786 Eigenvalues --- 0.24075 0.24562 0.24690 0.24930 0.24967 Eigenvalues --- 0.25026 0.25242 0.25515 0.25802 0.26667 Eigenvalues --- 0.27176 0.28799 0.29234 0.30372 0.31405 Eigenvalues --- 0.31904 0.33654 0.34086 0.34450 0.34520 Eigenvalues --- 0.34548 0.34666 0.34724 0.34816 0.35347 Eigenvalues --- 0.35420 0.35454 0.35462 0.35496 0.35512 Eigenvalues --- 0.35667 0.35843 0.35967 0.36251 0.36753 Eigenvalues --- 0.39146 0.40194 0.41098 0.41976 0.42419 Eigenvalues --- 0.42999 0.43927 0.45543 0.45841 0.46739 Eigenvalues --- 0.46808 0.46889 0.47060 0.47258 0.47731 Eigenvalues --- 0.47861 0.48184 0.49330 0.51323 0.52377 Eigenvalues --- 0.53125 0.53964 0.54483 0.56303 0.59491 Eigenvalues --- 0.63858 0.67626 1.26926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.84136689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22201660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 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3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.303515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972143 6.683887 2 9 0 -2.022718 10.800283 2.799958 3 9 0 2.363362 9.401678 -0.057876 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115801 11.188035 5.100698 6 7 0 2.092485 10.915203 5.989032 7 7 0 2.736811 12.567195 4.584386 8 7 0 -0.483742 7.382290 6.488683 9 7 0 3.757605 4.217034 11.984186 10 6 0 3.038564 11.767000 5.638117 11 6 0 1.518608 12.169525 4.271783 12 6 0 -0.113287 10.433297 5.104930 13 6 0 -0.057444 9.194436 4.170707 14 6 0 -1.348430 8.333689 4.370284 15 6 0 -1.349779 7.107165 3.450944 16 6 0 -1.467935 7.888965 5.800946 17 6 0 -2.181498 7.280201 8.044547 18 6 0 -0.860940 7.037299 7.767575 19 6 0 2.977490 4.699679 11.271013 20 6 0 0.126036 6.446913 8.681543 21 6 0 -0.110905 6.377418 10.061344 22 6 0 0.818116 5.803927 10.912879 23 6 0 2.015368 5.291659 10.394972 24 6 0 2.267373 5.364759 9.019360 25 6 0 1.329197 5.937566 8.175649 26 6 0 0.054297 9.652226 2.721912 27 6 0 1.172047 9.309958 1.960958 28 6 0 1.278449 9.746384 0.649447 29 6 0 0.303697 10.525246 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979972 11.816137 6.168295 33 1 0 0.898769 12.558107 3.475570 34 1 0 0.937439 8.020063 5.322184 35 1 0 -2.212718 8.960730 4.132438 36 1 0 -2.731542 7.071928 8.950877 37 1 0 -1.022415 6.792080 10.479769 38 1 0 0.628994 5.756747 11.979933 39 1 0 3.195408 4.970031 8.619770 40 1 0 1.519389 5.989277 7.109469 41 1 0 1.954082 8.706427 2.404511 42 1 0 0.422939 10.848266 -0.982149 43 1 0 -1.610941 11.481368 0.373716 44 1 0 -0.936751 11.089832 4.817265 45 1 0 -0.268736 10.108204 6.135431 46 1 0 -0.459626 6.501013 3.633320 47 1 0 -2.235846 6.493273 3.632622 48 1 0 -1.352885 7.413209 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240032 4.786258 0.000000 5 N 5.428729 3.910761 5.599854 2.830066 0.000000 6 N 5.889400 5.207523 6.239329 3.088712 1.348142 7 N 7.615164 5.381382 5.631212 4.453850 2.190053 8 N 2.554263 5.259070 7.418986 2.777166 4.355310 9 N 9.345454 12.692570 13.184677 9.037290 10.146743 10 C 7.175848 5.882709 6.204432 4.042419 2.078711 11 C 6.595886 4.072110 5.207738 3.765397 1.346356 12 C 4.081848 3.015543 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876901 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840993 15 C 3.714440 3.809955 5.600359 2.946547 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529201 4.990237 5.899966 18 C 2.541608 6.339322 8.787724 4.090026 5.314917 19 C 8.186564 11.574897 12.281274 8.002262 9.145351 20 C 3.981020 7.626403 9.492824 4.770565 6.023315 21 C 4.698409 8.714614 10.847431 6.093157 7.018180 22 C 6.072019 9.942504 11.648565 6.981164 7.928346 23 C 6.761970 10.214466 11.237232 6.787208 7.975325 24 C 6.292199 9.307565 9.934895 5.628986 7.112846 25 C 4.977259 7.986201 8.992247 4.490071 6.088373 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641597 3.659004 28 C 7.585365 4.078370 1.340210 4.026918 4.681714 29 C 7.825727 3.615655 2.348484 4.938828 5.162392 30 C 6.908507 2.342898 3.605784 4.790582 4.731319 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951302 6.957725 6.870826 4.772582 3.120538 33 H 6.798853 3.475842 4.959164 4.242359 2.136643 34 H 4.129963 4.780562 5.734733 0.975039 3.180709 35 H 2.836820 2.279377 6.220424 3.353466 4.120370 36 H 2.449983 7.227508 10.608648 6.054372 6.824094 37 H 4.422724 8.720424 11.371695 6.593297 7.268479 38 H 6.770982 10.804665 12.696551 8.003208 8.778368 39 H 7.117950 9.751456 9.779230 5.816475 7.441251 40 H 4.918265 7.366423 7.982957 3.637324 5.587945 41 H 6.558436 4.511712 2.591184 2.240933 3.759057 42 H 8.859637 4.504206 2.590779 5.982508 6.131600 43 H 7.345499 2.553446 4.506269 5.759952 5.464936 44 H 4.159689 2.309262 6.124345 3.357273 2.074354 45 H 3.480430 3.831554 6.766400 2.732967 2.038050 46 H 4.210521 4.649890 5.477961 2.605013 5.157843 47 H 3.467497 4.391935 6.575052 3.931239 5.952275 48 H 4.608117 3.475542 4.880063 3.343431 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393867 0.000000 9 N 9.142208 11.203760 7.629444 0.000000 10 C 1.320518 1.357098 5.688214 9.888963 0.000000 11 C 2.202635 1.319045 5.642841 11.302051 2.083065 12 C 2.424727 3.598270 3.370556 10.047382 3.463701 13 C 3.299930 4.399374 2.972981 10.018961 4.284465 14 C 4.596135 5.887071 2.477995 10.049375 5.713208 15 C 5.726449 6.913525 3.170736 10.356371 6.764270 16 C 4.676546 6.406695 1.303203 8.889421 5.947622 17 C 5.975392 8.007171 2.305106 7.757363 7.291867 18 C 5.188841 7.325043 1.377267 6.860368 6.489283 19 C 8.204591 10.327958 6.484383 1.161955 9.037715 20 C 5.575137 7.814134 2.460772 5.391484 6.785912 21 C 6.483066 8.741847 3.729971 4.830108 7.650601 22 C 7.210646 9.459017 4.874379 3.508066 8.265092 23 C 7.144403 9.338994 5.086785 2.591488 8.099669 24 C 6.326208 8.471390 4.247751 3.511161 7.281225 25 C 5.490062 7.670106 2.867025 4.833461 6.583564 26 C 4.052579 4.377412 4.430649 11.359820 4.677860 27 C 4.432765 4.465474 5.192093 11.536381 4.800254 28 C 5.526298 5.056435 6.541478 12.852869 5.662837 29 C 6.218782 5.539667 7.211680 13.937248 6.347827 30 C 5.954698 5.464541 6.689221 13.801454 6.255246 31 C 4.940241 4.905890 5.362567 12.578088 5.471467 32 H 2.099149 2.149025 6.299713 9.571854 1.081551 33 H 3.231344 2.146615 6.146484 12.253285 3.143435 34 H 3.187578 4.945552 1.946080 8.173043 4.307444 35 H 5.079535 6.140740 3.321554 10.945198 6.141513 36 H 6.842114 8.897589 3.348333 7.711058 8.143231 37 H 6.846127 9.068587 4.070293 5.634068 8.042573 38 H 8.040048 10.272254 5.833901 3.486967 9.063543 39 H 6.594111 8.614611 4.888422 3.493188 7.423856 40 H 5.084148 7.150326 2.517616 5.649188 6.152630 41 H 4.212676 4.502226 4.937284 10.732079 4.582511 42 H 7.168628 6.268575 8.285432 14.940517 7.177289 43 H 6.750384 6.149123 7.447539 14.710365 7.029467 44 H 3.252660 3.966344 4.092031 10.983491 4.115274 45 H 2.499609 4.181589 2.757103 9.226334 3.733251 46 H 5.616736 6.922449 2.988365 9.630086 6.632282 47 H 6.621222 7.907320 3.466599 10.528596 7.723575 48 H 6.082929 6.931985 4.178293 11.320458 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520203 1.502948 2.479452 17 C 7.199307 4.781303 4.814825 3.912039 4.671497 18 C 6.650003 4.379665 4.270399 3.668768 4.344784 19 C 10.340027 8.969273 8.934653 8.918502 9.256064 20 C 7.357549 5.361035 5.284903 4.931625 5.474772 21 C 8.350020 6.404389 6.529782 6.143828 6.764963 22 C 9.225815 7.485375 7.597305 7.341605 7.879001 23 C 9.221998 7.678030 7.633459 7.540951 7.927155 24 C 8.330964 6.832304 6.601563 6.595641 6.864912 25 C 7.356178 5.632199 5.345048 5.233726 5.555871 26 C 3.298954 2.513351 1.523503 2.534425 2.996707 27 C 3.692850 3.577505 2.531400 3.620878 3.664964 28 C 4.364700 4.718062 3.806380 4.768735 4.660628 29 C 4.694484 5.077069 4.349244 5.121834 5.100189 30 C 4.385029 4.390930 3.847890 4.419905 4.641345 31 C 3.694943 3.108595 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211948 6.614542 7.613453 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319621 2.641007 1.922198 2.495931 3.092942 35 H 4.923269 2.742590 2.168246 1.093959 2.155181 36 H 8.120541 5.739805 5.874170 4.948421 5.670959 37 H 8.597255 6.555445 6.819586 6.309409 7.043494 38 H 10.066315 8.347860 8.559960 8.273910 8.859053 39 H 8.576092 7.290325 6.944121 7.072396 7.207137 40 H 6.800582 5.141314 4.625556 4.606928 4.781903 41 H 3.958457 3.814231 2.720999 3.861319 3.816826 42 H 5.527207 6.124726 5.433032 6.173280 6.065532 43 H 5.046045 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323328 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871780 7.237143 6.558569 10.544735 7.379528 28 C 6.126221 8.528822 7.910998 11.881652 8.759518 29 C 6.573416 8.982521 8.552614 12.926357 9.551941 30 C 5.866607 8.207753 7.960499 12.739925 9.094976 31 C 4.524246 6.845504 6.606869 11.496179 7.764935 32 H 6.725869 7.877738 6.987805 8.814005 7.070913 33 H 5.727962 7.630196 7.210909 11.262545 8.065109 34 H 2.456059 4.205523 3.190600 7.111634 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181644 5.880382 4.631824 2.673887 3.406765 40 H 3.774275 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282738 9.783469 6.917246 42 H 7.638275 10.049648 9.629615 13.945280 10.622947 43 H 6.510041 8.764530 8.659180 13.630704 9.868273 44 H 3.390477 5.145681 5.013293 9.889702 6.133422 45 H 2.544598 3.911647 3.527755 8.134146 4.477006 46 H 2.764363 4.799052 4.188164 8.566967 5.082370 47 H 2.690590 4.481885 4.391375 9.420238 5.574248 48 H 3.434104 5.704710 5.401273 10.236040 6.523405 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038589 9.082112 9.040807 7.933343 6.720663 27 C 8.709880 9.620520 9.380326 8.159986 7.072490 28 C 10.092772 11.004223 10.740712 9.499056 8.435247 29 C 10.848341 11.859502 11.722823 10.536154 9.391065 30 C 10.325761 11.436390 11.462144 10.369949 9.136591 31 C 8.970653 10.104605 10.190681 9.150121 7.885585 32 H 7.840330 8.285836 8.018309 7.258226 6.753790 33 H 9.088058 10.046841 10.095850 9.184277 8.130657 34 H 5.124153 6.015094 5.859974 4.742201 3.554227 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265322 9.061305 8.689756 7.417623 6.431416 42 H 11.926114 12.926453 12.761292 11.554262 10.430798 43 H 11.052174 12.215056 12.324292 11.278359 10.012408 44 H 7.098538 8.256928 8.569984 7.791051 6.554320 45 H 5.418161 6.521660 6.823483 6.103209 4.910204 46 H 6.438662 7.423646 7.301237 6.143047 4.914276 47 H 6.771799 7.924899 8.077504 7.111222 5.801503 48 H 7.828308 8.929711 8.929459 7.816210 6.535076 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645093 6.483810 7.257117 7.265012 33 H 3.118538 3.594330 4.004611 4.031081 3.601442 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295125 8.312988 9.599297 10.021856 9.202084 37 H 8.338110 9.150165 10.519369 11.160724 10.513819 38 H 10.060615 10.644251 12.029918 12.855611 12.386472 39 H 8.159305 8.201752 9.487589 10.617651 10.592968 40 H 5.900368 6.136345 7.477018 8.482195 8.319618 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320380 3.653673 4.738865 5.444911 5.226992 47 H 4.006636 4.726724 5.642016 5.964145 5.410571 48 H 2.663787 3.188632 3.929215 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113089 4.158739 0.000000 34 H 4.433457 4.937923 4.899523 0.000000 35 H 2.823113 7.116704 4.801453 3.496261 0.000000 36 H 7.842283 8.677252 8.558990 5.246694 5.201356 37 H 9.136140 8.297821 9.273447 5.652402 6.812376 38 H 11.039069 9.039933 10.892910 7.038704 8.940023 39 H 9.449551 7.313989 9.450728 5.027444 8.081439 40 H 7.127324 6.394730 7.532591 2.767155 5.623244 41 H 3.368335 5.285887 4.134766 3.165039 4.518034 42 H 3.389608 8.044757 4.798044 6.928784 6.055451 43 H 2.134963 8.059004 4.132736 6.554556 4.565495 44 H 2.791909 5.150434 2.706494 3.631943 2.574909 45 H 4.098062 4.579262 3.799994 2.544908 3.017904 46 H 4.248064 7.374733 6.209551 2.666752 3.061480 47 H 4.429976 8.567317 6.828814 3.905823 2.517677 48 H 3.069206 7.874697 5.717752 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310182 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214717 8.816691 10.106690 7.357377 5.450549 42 H 11.084967 12.244070 13.927727 11.594700 9.501908 43 H 9.709099 11.156527 13.133654 11.554043 9.237553 44 H 6.037515 7.109287 9.066265 8.305766 6.107576 45 H 4.817792 5.517063 7.341614 6.676306 4.594747 46 H 5.810676 6.875704 8.450146 6.369291 4.032615 47 H 5.372559 6.960252 8.855923 7.529305 5.142399 48 H 6.701211 8.108447 9.920199 8.081953 5.695499 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492823 6.401569 6.062548 4.763049 4.394181 47 H 4.895080 6.879769 5.990999 4.921320 4.816773 48 H 3.550838 5.138577 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433882477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000029 0.000017 -0.000024 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 857 40. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000123 -0.000001208 -0.000000808 2 9 -0.000000062 -0.000000315 -0.000000265 3 9 0.000001058 0.000001366 0.000000581 4 8 0.000000374 0.000000399 -0.000000003 5 7 -0.000000713 0.000000151 0.000000362 6 7 -0.000000877 0.000000586 0.000000985 7 7 -0.000000828 0.000000567 0.000001049 8 7 0.000000089 -0.000000387 -0.000000504 9 7 -0.000000275 0.000000139 0.000000174 10 6 -0.000001004 0.000000928 0.000000971 11 6 -0.000000919 0.000000734 0.000001060 12 6 -0.000000426 -0.000000164 0.000000049 13 6 -0.000000083 0.000000069 -0.000000019 14 6 0.000000328 -0.000000384 -0.000000449 15 6 0.000000848 -0.000000179 -0.000000549 16 6 0.000000166 -0.000000538 -0.000000489 17 6 -0.000000303 -0.000001069 -0.000000816 18 6 -0.000000110 -0.000000698 -0.000000319 19 6 -0.000000169 -0.000000073 0.000000113 20 6 -0.000000111 -0.000000531 -0.000000377 21 6 -0.000000453 -0.000000788 -0.000000432 22 6 -0.000000500 -0.000000639 -0.000000293 23 6 -0.000000167 -0.000000203 -0.000000061 24 6 0.000000131 0.000000098 0.000000055 25 6 0.000000096 -0.000000039 -0.000000133 26 6 0.000000349 0.000000256 0.000000140 27 6 0.000000600 0.000000717 0.000000344 28 6 0.000000695 0.000000994 0.000000414 29 6 0.000000728 0.000000733 0.000000247 30 6 0.000000388 0.000000312 0.000000092 31 6 0.000000166 0.000000142 -0.000000038 32 1 -0.000001168 0.000000964 0.000001298 33 1 -0.000000756 0.000000473 0.000000691 34 1 0.000000183 0.000000126 0.000000166 35 1 0.000000176 -0.000000579 -0.000000517 36 1 -0.000000390 -0.000001388 -0.000000943 37 1 -0.000000664 -0.000001142 -0.000000543 38 1 -0.000000712 -0.000000838 -0.000000303 39 1 0.000000335 0.000000420 0.000000161 40 1 0.000000396 0.000000132 -0.000000096 41 1 0.000000672 0.000000897 0.000000413 42 1 0.000000808 0.000000929 0.000000358 43 1 0.000000306 0.000000136 -0.000000042 44 1 -0.000000630 -0.000000260 0.000000071 45 1 -0.000000609 -0.000000276 0.000000121 46 1 0.000001056 0.000000012 -0.000000466 47 1 0.000001050 -0.000000507 -0.000000892 48 1 0.000001052 -0.000000075 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 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 0.000000194 RMS 0.000000045 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= -5.23D-11 DEPred=-3.30D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00212 0.00239 0.00319 0.00347 0.00766 Eigenvalues --- 0.00963 0.01105 0.01261 0.01436 0.01628 Eigenvalues --- 0.01803 0.01882 0.02030 0.02060 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02187 0.02188 Eigenvalues --- 0.02196 0.02212 0.02214 0.02221 0.02237 Eigenvalues --- 0.02245 0.02264 0.02270 0.02296 0.02370 Eigenvalues --- 0.02454 0.02490 0.02676 0.03197 0.04393 Eigenvalues --- 0.04756 0.04837 0.05146 0.05426 0.05545 Eigenvalues --- 0.05626 0.05978 0.06256 0.06621 0.07294 Eigenvalues --- 0.07381 0.08347 0.08443 0.09581 0.12626 Eigenvalues --- 0.15168 0.15514 0.15643 0.15903 0.15944 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16013 0.16033 0.16160 0.16657 0.18634 Eigenvalues --- 0.19016 0.19334 0.20427 0.21928 0.22136 Eigenvalues --- 0.22237 0.22946 0.23373 0.23424 0.23802 Eigenvalues --- 0.24087 0.24573 0.24723 0.24935 0.24970 Eigenvalues --- 0.25027 0.25269 0.25581 0.25811 0.26720 Eigenvalues --- 0.27135 0.28884 0.29252 0.30386 0.31395 Eigenvalues --- 0.31994 0.33637 0.34091 0.34438 0.34511 Eigenvalues --- 0.34558 0.34677 0.34761 0.34814 0.35346 Eigenvalues --- 0.35420 0.35454 0.35466 0.35497 0.35521 Eigenvalues --- 0.35667 0.35852 0.35968 0.36266 0.36837 Eigenvalues --- 0.39193 0.40246 0.41133 0.42011 0.42422 Eigenvalues --- 0.43056 0.43953 0.45540 0.45893 0.46660 Eigenvalues --- 0.46806 0.46885 0.47073 0.47164 0.47669 Eigenvalues --- 0.47861 0.48190 0.49339 0.51406 0.52513 Eigenvalues --- 0.53227 0.54005 0.54480 0.56294 0.59485 Eigenvalues --- 0.63907 0.67713 1.26969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.32065822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56772 0.43228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 -0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 -0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 -0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 0.00000 2.04938 A1 1.56385 0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 -0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 -0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 -0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 -0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 0.00000 -0.00000 0.00000 0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 0.00000 0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 -0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 -0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 0.00000 -0.00000 1.91142 A31 1.90451 0.00000 -0.00000 0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 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2.09132 A55 2.10137 -0.00000 -0.00000 0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 -0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 -0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 -0.00000 0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 -0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 -0.00000 0.00000 0.00000 2.09788 A77 2.12142 -0.00000 -0.00000 0.00000 -0.00000 2.12142 A78 2.08204 0.00000 -0.00000 0.00000 0.00000 2.08204 A79 2.12107 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 -0.00000 -0.00000 0.00000 0.00000 2.05240 A83 2.14691 -0.00000 -0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 -0.00000 -0.00000 0.00000 -0.00000 3.14374 D1 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D2 3.11795 -0.00000 -0.00000 0.00000 -0.00000 3.11795 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 0.00000 -0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 -0.00000 0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 -0.00000 0.00000 -0.00000 -0.88148 D7 -2.97792 0.00000 -0.00000 0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 -0.00000 -0.00000 -0.00000 0.00387 D9 3.10637 -0.00000 -0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 -0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 -0.00000 0.00000 -0.00000 -1.58682 D15 2.55026 -0.00000 -0.00000 0.00000 -0.00000 2.55026 D16 0.50799 -0.00000 -0.00000 0.00000 -0.00000 0.50799 D17 1.50695 -0.00000 -0.00000 -0.00000 -0.00000 1.50695 D18 -0.63915 -0.00000 -0.00000 -0.00000 -0.00000 -0.63916 D19 -2.68143 0.00000 -0.00000 0.00000 -0.00000 -2.68143 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 -0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 -0.00000 0.00000 3.10967 D81 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D82 0.00395 0.00000 -0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 -0.00000 -0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 -0.00000 0.00000 3.13811 D87 -3.11526 0.00000 -0.00000 0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 -0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 -0.00000 0.00000 -0.00000 -3.12964 D93 3.13941 -0.00000 -0.00000 0.00000 0.00000 3.13941 D94 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 D116 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 -0.00000 -0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.750257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961293 7.972136 6.683886 2 9 0 -2.022715 10.800291 2.799960 3 9 0 2.363354 9.401666 -0.057879 4 8 0 1.083666 8.433643 4.451398 5 7 0 1.115809 11.188030 5.100697 6 7 0 2.092491 10.915195 5.989033 7 7 0 2.736829 12.567176 4.584379 8 7 0 -0.483744 7.382296 6.488686 9 7 0 3.757614 4.217053 11.984187 10 6 0 3.038577 11.766983 5.638113 11 6 0 1.518622 12.169515 4.271780 12 6 0 -0.113283 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348434 8.333694 4.370287 15 6 0 -1.349790 7.107171 3.450946 16 6 0 -1.467939 7.888969 5.800948 17 6 0 -2.181504 7.280193 8.044546 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977497 4.699693 11.271015 20 6 0 0.126033 6.446915 8.681544 21 6 0 -0.110923 6.377384 10.061340 22 6 0 0.818100 5.803898 10.912875 23 6 0 2.015371 5.291669 10.394973 24 6 0 2.267392 5.364804 9.019366 25 6 0 1.329213 5.937606 8.175655 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172042 9.309952 1.960956 28 6 0 1.278444 9.746378 0.649445 29 6 0 0.303695 10.525243 0.045849 30 6 0 -0.815979 10.874533 0.793110 31 6 0 -0.919921 10.436970 2.102816 32 1 0 3.979985 11.816115 6.168291 33 1 0 0.898786 12.558099 3.475565 34 1 0 0.937435 8.020062 5.322184 35 1 0 -2.212721 8.960739 4.132444 36 1 0 -2.731550 7.071917 8.950874 37 1 0 -1.022449 6.792014 10.479763 38 1 0 0.628965 5.756690 11.979926 39 1 0 3.195442 4.970107 8.619779 40 1 0 1.519418 5.989344 7.109479 41 1 0 1.954075 8.706419 2.404509 42 1 0 0.422937 10.848262 -0.982150 43 1 0 -1.610939 11.481373 0.373717 44 1 0 -0.936743 11.089837 4.817266 45 1 0 -0.268732 10.108206 6.135431 46 1 0 -0.459639 6.501016 3.633319 47 1 0 -2.235859 6.493281 3.632626 48 1 0 -1.352899 7.413216 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895332 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428741 3.910763 5.599854 2.830065 0.000000 6 N 5.889410 5.207524 6.239333 3.088713 1.348142 7 N 7.615177 5.381384 5.631207 4.453844 2.190054 8 N 2.554263 5.259070 7.418985 2.777165 4.355306 9 N 9.345456 12.692567 13.184670 9.037286 10.146728 10 C 7.175859 5.882711 6.204432 4.042416 2.078711 11 C 6.595900 4.072112 5.207735 3.765393 1.346356 12 C 4.081860 3.015544 5.818298 2.420415 1.442326 13 C 4.030189 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840993 15 C 3.714432 3.809954 5.600357 2.946548 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248518 17 C 1.714132 6.318385 9.529201 4.990240 5.899975 18 C 2.541608 6.339325 8.787724 4.090027 5.314919 19 C 8.186565 11.574895 12.281268 8.002259 9.145338 20 C 3.981020 7.626404 9.492823 4.770565 6.023313 21 C 4.698409 8.714626 10.847439 6.093168 7.018203 22 C 6.072019 9.942514 11.648571 6.981173 7.928362 23 C 6.761971 10.214465 11.237228 6.787206 7.975315 24 C 6.292201 9.307554 9.934880 5.628971 7.112810 25 C 4.977261 7.986190 8.992232 4.490054 6.088338 26 C 5.254875 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659004 28 C 7.585367 4.078370 1.340210 4.026917 4.681715 29 C 7.825730 3.615655 2.348484 4.938827 5.162394 30 C 6.908511 2.342898 3.605784 4.790581 4.731320 31 C 5.588274 1.354314 4.064524 3.680152 3.700754 32 H 7.951312 6.957728 6.870826 4.772579 3.120538 33 H 6.798867 3.475845 4.959159 4.242354 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180706 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449982 7.227515 10.608648 6.054375 6.824106 37 H 4.422724 8.720447 11.371713 6.593319 7.268525 38 H 6.770982 10.804680 12.696563 8.003222 8.778397 39 H 7.117953 9.751437 9.779205 5.816449 7.441195 40 H 4.918268 7.366402 7.982931 3.637289 5.587883 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131602 43 H 7.345504 2.553446 4.506269 5.759951 5.464938 44 H 4.159704 2.309263 6.124345 3.357273 2.074354 45 H 3.480443 3.831554 6.766400 2.732967 2.038050 46 H 4.210514 4.649888 5.477956 2.605013 5.157842 47 H 3.467485 4.391936 6.575051 3.931239 5.952275 48 H 4.608110 3.475540 4.880063 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400911 6.393860 0.000000 9 N 9.142189 11.203737 7.629444 0.000000 10 C 1.320518 1.357098 5.688207 9.888939 0.000000 11 C 2.202635 1.319045 5.642836 11.302033 2.083065 12 C 2.424727 3.598270 3.370553 10.047373 3.463701 13 C 3.299931 4.399371 2.972980 10.018957 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913522 3.170740 10.356378 6.764268 16 C 4.676546 6.406694 1.303203 8.889421 5.947621 17 C 5.975400 8.007180 2.305106 7.757365 7.291875 18 C 5.188841 7.325043 1.377267 6.860369 6.489283 19 C 8.204574 10.327938 6.484383 1.161955 9.037693 20 C 5.575133 7.814129 2.460772 5.391485 6.785906 21 C 6.483090 8.741872 3.729974 4.830108 7.650625 22 C 7.210663 9.459033 4.874381 3.508066 8.265109 23 C 7.144390 9.338978 5.086785 2.591488 8.099652 24 C 6.326164 8.471342 4.247749 3.511162 7.281174 25 C 5.490019 7.670061 2.867021 4.833462 6.583516 26 C 4.052581 4.377409 4.430648 11.359816 4.677860 27 C 4.432768 4.465469 5.192092 11.536375 4.800254 28 C 5.526301 5.056431 6.541477 12.852863 5.662837 29 C 6.218785 5.539665 7.211679 13.937243 6.347828 30 C 5.954701 5.464541 6.689221 13.801449 6.255248 31 C 4.940243 4.905890 5.362567 12.578084 5.471468 32 H 2.099149 2.149025 6.299705 9.571826 1.081551 33 H 3.231344 2.146615 6.146480 12.253269 3.143435 34 H 3.187575 4.945545 1.946079 8.173039 4.307438 35 H 5.079535 6.140740 3.321553 10.945197 6.141513 36 H 6.842124 8.897602 3.348333 7.711062 8.143242 37 H 6.846176 9.068639 4.070299 5.634067 8.042625 38 H 8.040080 10.272289 5.833904 3.486967 9.063578 39 H 6.594043 8.614537 4.888418 3.493189 7.423778 40 H 5.084075 7.150251 2.517610 5.649188 6.152550 41 H 4.212679 4.502220 4.937283 10.732073 4.582510 42 H 7.168632 6.268573 8.285431 14.940512 7.177291 43 H 6.750387 6.149125 7.447539 14.710361 7.029469 44 H 3.252660 3.966346 4.092030 10.983484 4.115275 45 H 2.499608 4.181590 2.757100 9.226326 3.733251 46 H 5.616737 6.922443 2.988370 9.630094 6.632279 47 H 6.621222 7.907317 3.466602 10.528604 7.723573 48 H 6.082931 6.931982 4.178296 11.320465 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479451 17 C 7.199317 4.781312 4.814829 3.912039 4.671493 18 C 6.650005 4.379668 4.270401 3.668769 4.344784 19 C 10.340011 8.969266 8.934650 8.918502 9.256070 20 C 7.357546 5.361034 5.284903 4.931626 5.474774 21 C 8.350042 6.404408 6.529794 6.143832 6.764961 22 C 9.225831 7.485388 7.597313 7.341608 7.879001 23 C 9.221986 7.678025 7.633456 7.540951 7.927160 24 C 8.330925 6.832280 6.601549 6.595638 6.864922 25 C 7.356140 5.632174 5.345033 5.233723 5.555881 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660626 29 C 4.694483 5.077069 4.349244 5.121834 5.100188 30 C 4.385029 4.390930 3.847890 4.419906 4.641343 31 C 3.694943 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565365 4.867867 5.896552 34 H 4.319616 2.641006 1.922197 2.495931 3.092944 35 H 4.923269 2.742590 2.168246 1.093959 2.155181 36 H 8.120554 5.739816 5.874174 4.948421 5.670953 37 H 8.597303 6.555483 6.819608 6.309417 7.043490 38 H 10.066346 8.347883 8.559974 8.273915 8.859050 39 H 8.576031 7.290287 6.944097 7.072391 7.207150 40 H 6.800518 5.141269 4.625527 4.606921 4.781919 41 H 3.958453 3.814231 2.720998 3.861318 3.816824 42 H 5.527207 6.124726 5.433032 6.173280 6.065531 43 H 5.046047 5.072062 4.696866 5.094051 5.354548 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037634 4.212890 2.775799 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429535 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760965 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303390 6.767302 27 C 4.871779 7.237144 6.558569 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881648 8.759516 29 C 6.573416 8.982523 8.552615 12.926353 9.551940 30 C 5.866608 8.207756 7.960501 12.739921 9.094976 31 C 4.524247 6.845508 6.606871 11.496176 7.764936 32 H 6.725868 7.877745 6.987803 8.813980 7.070906 33 H 5.727964 7.630207 7.210912 11.262532 8.065107 34 H 2.456059 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937507 37 H 4.826290 2.740805 2.728040 4.582952 2.161410 38 H 6.864647 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880386 4.631824 2.673887 3.406765 40 H 3.774271 4.029574 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783464 6.917244 42 H 7.638275 10.049650 9.629616 13.945276 10.622947 43 H 6.510043 8.764535 8.659183 13.630701 9.868274 44 H 3.390481 5.145693 5.013297 9.889696 6.133423 45 H 2.544600 3.911658 3.527759 8.134140 4.477006 46 H 2.764363 4.799048 4.188166 8.566975 5.082374 47 H 2.690589 4.481877 4.391374 9.420245 5.574250 48 H 3.434104 5.704706 5.401274 10.236046 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038600 9.082120 9.040804 7.933329 6.720649 27 C 8.709890 9.620527 9.380322 8.159972 7.072475 28 C 10.092781 11.004229 10.740708 9.499042 8.435233 29 C 10.848351 11.859510 11.722820 10.536140 9.391051 30 C 10.325771 11.436398 11.462142 10.369937 9.136579 31 C 8.970665 10.104613 10.190678 9.150109 7.885572 32 H 7.840355 8.285853 8.018289 7.258170 6.753738 33 H 9.088080 10.046857 10.095840 9.184242 8.130624 34 H 5.124164 6.015102 5.859972 4.742187 3.554210 35 H 6.800228 8.070054 8.399888 7.542160 6.167024 36 H 2.929709 4.249392 5.271429 5.282834 4.286889 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265330 9.061311 8.689752 7.417607 6.431400 42 H 11.926124 12.926461 12.761289 11.554248 10.430785 43 H 11.052185 12.215065 12.324290 11.278347 10.012396 44 H 7.098557 8.256942 8.569980 7.791029 6.554298 45 H 5.418182 6.521675 6.823478 6.103185 4.910178 46 H 6.438661 7.423647 7.301244 6.143060 4.914289 47 H 6.771791 7.924894 8.077510 7.111237 5.801519 48 H 7.828307 8.929711 8.929464 7.816219 6.535085 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483811 7.257118 7.265014 33 H 3.118535 3.594325 4.004606 4.031078 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993670 5.047800 4.094466 36 H 7.295127 8.312989 9.599298 10.021858 9.202088 37 H 8.338131 9.150184 10.519388 11.160745 10.513841 38 H 10.060629 10.644264 12.029931 12.855625 12.386486 39 H 8.159282 8.201727 9.487564 10.617628 10.592946 40 H 5.900341 6.136317 7.476992 8.482171 8.319595 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320378 3.653669 4.738861 5.444908 5.226989 47 H 4.006636 4.726722 5.642015 5.964145 5.410571 48 H 2.663787 3.188632 3.929215 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514539 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937918 4.899518 0.000000 35 H 2.823115 7.116703 4.801455 3.496261 0.000000 36 H 7.842288 8.677263 8.559004 5.246696 5.201356 37 H 9.136162 8.297875 9.273493 5.652422 6.812384 38 H 11.039083 9.039971 10.892939 7.038717 8.940027 39 H 9.449530 7.313900 9.450672 5.027421 8.081433 40 H 7.127301 6.394646 7.532533 2.767118 5.623236 41 H 3.368335 5.285885 4.134760 3.165038 4.518034 42 H 3.389608 8.044759 4.798041 6.928784 6.055453 43 H 2.134963 8.059006 4.132738 6.554556 4.565497 44 H 2.791909 5.150434 2.706496 3.631943 2.574910 45 H 4.098062 4.579262 3.799995 2.544908 3.017902 46 H 4.248062 7.374729 6.209546 2.666755 3.061480 47 H 4.429976 8.567315 6.828813 3.905824 2.517678 48 H 3.069204 7.874697 5.717749 3.760574 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310167 0.000000 38 H 4.711479 2.459584 0.000000 39 H 6.297337 4.956762 4.300709 0.000000 40 H 4.757460 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816709 10.106702 7.357350 5.450519 42 H 11.084969 12.244090 13.927741 11.594677 9.501884 43 H 9.709103 11.156548 13.133669 11.554022 9.237532 44 H 6.037527 7.109326 9.066290 8.305731 6.107536 45 H 4.817805 5.517104 7.341640 6.676268 4.594701 46 H 5.810671 6.875699 8.450144 6.369308 4.032637 47 H 5.372549 6.960236 8.855913 7.529328 5.142427 48 H 6.701205 8.108444 9.920199 8.081964 5.695512 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511426 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492819 6.401565 6.062545 4.763050 4.394182 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550839 5.138576 4.553025 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435487465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3592 1033. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000249 -0.000001100 -0.000000893 2 9 -0.000000037 -0.000000339 -0.000000239 3 9 0.000001050 0.000001379 0.000000582 4 8 0.000000233 0.000000345 0.000000238 5 7 -0.000000504 0.000000313 0.000000653 6 7 -0.000000987 0.000000525 0.000000532 7 7 -0.000000892 0.000001034 0.000001020 8 7 -0.000000050 -0.000000387 -0.000000232 9 7 -0.000000229 0.000000092 0.000000209 10 6 -0.000001035 0.000000584 0.000001302 11 6 -0.000001098 0.000000304 0.000000824 12 6 -0.000000431 -0.000000000 0.000000195 13 6 0.000000108 0.000000097 -0.000000030 14 6 0.000000291 -0.000000340 -0.000000439 15 6 0.000000903 -0.000000236 -0.000000601 16 6 0.000000287 -0.000000670 -0.000000431 17 6 -0.000000119 -0.000001149 -0.000000723 18 6 0.000000053 -0.000000676 -0.000000654 19 6 -0.000000157 -0.000000068 0.000000150 20 6 -0.000000134 -0.000000516 -0.000000377 21 6 -0.000000440 -0.000000745 -0.000000525 22 6 -0.000000531 -0.000000580 -0.000000222 23 6 -0.000000205 -0.000000182 -0.000000113 24 6 0.000000072 0.000000092 -0.000000119 25 6 0.000000042 -0.000000060 -0.000000107 26 6 0.000000338 0.000000282 0.000000060 27 6 0.000000536 0.000000755 0.000000355 28 6 0.000000771 0.000000932 0.000000449 29 6 0.000000691 0.000000756 0.000000237 30 6 0.000000355 0.000000325 0.000000082 31 6 0.000000242 0.000000053 0.000000038 32 1 -0.000001088 0.000001020 0.000001324 33 1 -0.000000705 0.000000470 0.000000697 34 1 0.000000197 0.000000221 0.000000007 35 1 0.000000172 -0.000000577 -0.000000538 36 1 -0.000000415 -0.000001401 -0.000000898 37 1 -0.000000645 -0.000001093 -0.000000542 38 1 -0.000000685 -0.000000814 -0.000000284 39 1 0.000000316 0.000000377 0.000000184 40 1 0.000000361 0.000000090 -0.000000010 41 1 0.000000641 0.000000934 0.000000384 42 1 0.000000817 0.000000939 0.000000327 43 1 0.000000297 0.000000142 -0.000000052 44 1 -0.000000605 -0.000000310 0.000000073 45 1 -0.000000626 -0.000000262 0.000000014 46 1 0.000001012 0.000000033 -0.000000474 47 1 0.000001035 -0.000000510 -0.000000890 48 1 0.000001047 -0.000000078 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001401 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 0.000000200 RMS 0.000000048 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= 4.41D-11 DEPred=-1.75D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00288 0.00317 0.00378 0.00765 Eigenvalues --- 0.00972 0.01072 0.01288 0.01395 0.01628 Eigenvalues --- 0.01802 0.01882 0.02026 0.02062 0.02078 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02187 Eigenvalues --- 0.02194 0.02213 0.02214 0.02223 0.02237 Eigenvalues --- 0.02246 0.02264 0.02270 0.02295 0.02367 Eigenvalues --- 0.02443 0.02493 0.02671 0.03192 0.04388 Eigenvalues --- 0.04738 0.04920 0.05139 0.05378 0.05540 Eigenvalues --- 0.05623 0.05975 0.06226 0.06576 0.07251 Eigenvalues --- 0.07359 0.08319 0.08453 0.09547 0.12598 Eigenvalues --- 0.14912 0.15534 0.15603 0.15897 0.15947 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16013 0.16040 0.16150 0.16617 0.18628 Eigenvalues --- 0.19067 0.19314 0.20521 0.21954 0.22161 Eigenvalues --- 0.22264 0.22950 0.23325 0.23430 0.23783 Eigenvalues --- 0.24088 0.24586 0.24678 0.24931 0.24967 Eigenvalues --- 0.25028 0.25255 0.25576 0.25797 0.26682 Eigenvalues --- 0.27063 0.28862 0.29243 0.30377 0.31371 Eigenvalues --- 0.31838 0.33682 0.34083 0.34428 0.34517 Eigenvalues --- 0.34552 0.34649 0.34691 0.34814 0.35343 Eigenvalues --- 0.35420 0.35453 0.35462 0.35494 0.35520 Eigenvalues --- 0.35666 0.35834 0.35966 0.36247 0.36773 Eigenvalues --- 0.39115 0.40230 0.41159 0.42027 0.42398 Eigenvalues --- 0.43045 0.43920 0.45541 0.45802 0.46629 Eigenvalues --- 0.46811 0.46870 0.47017 0.47254 0.47786 Eigenvalues --- 0.47858 0.48183 0.49268 0.51495 0.52267 Eigenvalues --- 0.53166 0.53948 0.54483 0.56305 0.59516 Eigenvalues --- 0.63943 0.67641 1.26942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.69788259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31109145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 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1.98197 A40 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07679 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 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0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.570288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961284 7.972148 6.683888 2 9 0 -2.022720 10.800279 2.799955 3 9 0 2.363367 9.401684 -0.057872 4 8 0 1.083672 8.433649 4.451400 5 7 0 1.115795 11.188037 5.100699 6 7 0 2.092478 10.915208 5.989035 7 7 0 2.736803 12.567201 4.584390 8 7 0 -0.483741 7.382287 6.488681 9 7 0 3.757603 4.217027 11.984184 10 6 0 3.038557 11.767006 5.638121 11 6 0 1.518601 12.169530 4.271787 12 6 0 -0.113291 10.433296 5.104930 13 6 0 -0.057444 9.194436 4.170706 14 6 0 -1.348429 8.333686 4.370283 15 6 0 -1.349774 7.107161 3.450943 16 6 0 -1.467934 7.888963 5.800945 17 6 0 -2.181495 7.280207 8.044549 18 6 0 -0.860938 7.037300 7.767575 19 6 0 2.977489 4.699673 11.271012 20 6 0 0.126037 6.446912 8.681542 21 6 0 -0.110895 6.377436 10.061345 22 6 0 0.818125 5.803944 10.912880 23 6 0 2.015367 5.291655 10.394970 24 6 0 2.267363 5.364736 9.019356 25 6 0 1.329188 5.937545 8.175645 26 6 0 0.054297 9.652226 2.721912 27 6 0 1.172050 9.309960 1.960959 28 6 0 1.278452 9.746388 0.649448 29 6 0 0.303700 10.525247 0.045850 30 6 0 -0.815979 10.874530 0.793108 31 6 0 -0.919921 10.436965 2.102814 32 1 0 3.979964 11.816145 6.168301 33 1 0 0.898761 12.558112 3.475573 34 1 0 0.937440 8.020064 5.322184 35 1 0 -2.212718 8.960725 4.132436 36 1 0 -2.731538 7.071937 8.950880 37 1 0 -1.022397 6.792114 10.479771 38 1 0 0.629010 5.756778 11.979936 39 1 0 3.195391 4.969992 8.619764 40 1 0 1.519373 5.989242 7.109463 41 1 0 1.954085 8.706432 2.404514 42 1 0 0.422943 10.848267 -0.982148 43 1 0 -1.610942 11.481364 0.373714 44 1 0 -0.936755 11.089830 4.817264 45 1 0 -0.268740 10.108203 6.135430 46 1 0 -0.459620 6.501011 3.633321 47 1 0 -2.235840 6.493268 3.632620 48 1 0 -1.352879 7.413205 2.401903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895321 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643129 4.240033 4.786257 0.000000 5 N 5.428721 3.910762 5.599853 2.830067 0.000000 6 N 5.889392 5.207523 6.239329 3.088713 1.348142 7 N 7.615156 5.381383 5.631212 4.453850 2.190053 8 N 2.554264 5.259071 7.418986 2.777167 4.355312 9 N 9.345454 12.692572 13.184676 9.037291 10.146748 10 C 7.175840 5.882710 6.204432 4.042420 2.078711 11 C 6.595878 4.072111 5.207739 3.765399 1.346356 12 C 4.081841 3.015544 5.818298 2.420415 1.442326 13 C 4.030181 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714445 3.809955 5.600361 2.946547 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248516 17 C 1.714133 6.318377 9.529201 4.990236 5.899958 18 C 2.541608 6.339321 8.787723 4.090025 5.314915 19 C 8.186563 11.574899 12.281273 8.002263 9.145356 20 C 3.981019 7.626403 9.492823 4.770565 6.023315 21 C 4.698409 8.714609 10.847424 6.093150 7.018167 22 C 6.072019 9.942501 11.648559 6.981159 7.928336 23 C 6.761969 10.214467 11.237231 6.787209 7.975328 24 C 6.292198 9.307571 9.934900 5.628993 7.112862 25 C 4.977258 7.986208 8.992252 4.490079 6.088390 26 C 5.254869 2.374472 3.622399 2.352801 3.023925 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825726 3.615655 2.348485 4.938827 5.162392 30 C 6.908505 2.342898 3.605784 4.790582 4.731319 31 C 5.588266 1.354314 4.064524 3.680152 3.700753 32 H 7.951294 6.957726 6.870825 4.772582 3.120538 33 H 6.798846 3.475844 4.959167 4.242361 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180711 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449983 7.227506 10.608648 6.054370 6.824086 37 H 4.422725 8.720414 11.371684 6.593286 7.268454 38 H 6.770982 10.804658 12.696542 8.003200 8.778350 39 H 7.117949 9.751466 9.779240 5.816488 7.441278 40 H 4.918263 7.366434 7.982968 3.637342 5.587976 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131600 43 H 7.345497 2.553446 4.506269 5.759951 5.464936 44 H 4.159681 2.309263 6.124345 3.357273 2.074354 45 H 3.480421 3.831555 6.766399 2.732967 2.038050 46 H 4.210526 4.649891 5.477962 2.605013 5.157844 47 H 3.467505 4.391935 6.575054 3.931239 5.952275 48 H 4.608121 3.475543 4.880064 3.343430 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400918 6.393869 0.000000 9 N 9.142214 11.203766 7.629444 0.000000 10 C 1.320518 1.357098 5.688216 9.888970 0.000000 11 C 2.202635 1.319046 5.642844 11.302057 2.083065 12 C 2.424727 3.598270 3.370558 10.047385 3.463701 13 C 3.299930 4.399374 2.972982 10.018962 4.284466 14 C 4.596135 5.887072 2.477994 10.049374 5.713208 15 C 5.726450 6.913526 3.170734 10.356368 6.764270 16 C 4.676545 6.406694 1.303203 8.889420 5.947621 17 C 5.975384 8.007163 2.305106 7.757363 7.291859 18 C 5.188838 7.325040 1.377267 6.860368 6.489280 19 C 8.204596 10.327964 6.484383 1.161955 9.037721 20 C 5.575137 7.814134 2.460772 5.391484 6.785911 21 C 6.483050 8.741831 3.729969 4.830108 7.650584 22 C 7.210634 9.459004 4.874378 3.508066 8.265078 23 C 7.144408 9.338998 5.086785 2.591488 8.099674 24 C 6.326228 8.471410 4.247752 3.511161 7.281247 25 C 5.490082 7.670126 2.867026 4.833461 6.583585 26 C 4.052579 4.377413 4.430649 11.359821 4.677860 27 C 4.432765 4.465474 5.192093 11.536381 4.800255 28 C 5.526298 5.056435 6.541478 12.852869 5.662837 29 C 6.218782 5.539667 7.211680 13.937248 6.347827 30 C 5.954699 5.464542 6.689222 13.801455 6.255247 31 C 4.940241 4.905890 5.362568 12.578089 5.471468 32 H 2.099149 2.149025 6.299715 9.571862 1.081551 33 H 3.231344 2.146615 6.146486 12.253290 3.143435 34 H 3.187579 4.945554 1.946081 8.173044 4.307446 35 H 5.079536 6.140740 3.321554 10.945198 6.141514 36 H 6.842104 8.897579 3.348333 7.711056 8.143221 37 H 6.846098 9.068557 4.070290 5.634068 8.042542 38 H 8.040027 10.272232 5.833899 3.486968 9.063519 39 H 6.594144 8.614646 4.888424 3.493188 7.423893 40 H 5.084186 7.150361 2.517619 5.649188 6.152668 41 H 4.212676 4.502227 4.937284 10.732078 4.582512 42 H 7.168628 6.268575 8.285432 14.940518 7.177290 43 H 6.750384 6.149124 7.447539 14.710366 7.029468 44 H 3.252660 3.966344 4.092033 10.983495 4.115274 45 H 2.499608 4.181589 2.757106 9.226338 3.733251 46 H 5.616737 6.922450 2.988362 9.630081 6.632283 47 H 6.621223 7.907320 3.466596 10.528592 7.723576 48 H 6.082929 6.931986 4.178291 11.320455 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368281 1.552632 0.000000 14 C 4.789912 2.544334 1.564405 0.000000 15 C 5.876132 3.915065 2.558299 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199300 4.781297 4.814823 3.912039 4.671500 18 C 6.650001 4.379662 4.270398 3.668768 4.344784 19 C 10.340032 8.969277 8.934654 8.918502 9.256061 20 C 7.357549 5.361035 5.284902 4.931625 5.474770 21 C 8.350005 6.404378 6.529776 6.143826 6.764964 22 C 9.225804 7.485367 7.597300 7.341603 7.879001 23 C 9.222002 7.678033 7.633460 7.540950 7.927152 24 C 8.330982 6.832316 6.601570 6.595642 6.864906 25 C 7.356196 5.632212 5.345056 5.233728 5.555866 26 C 3.298957 2.513351 1.523503 2.534426 2.996707 27 C 3.692853 3.577504 2.531400 3.620879 3.664965 28 C 4.364702 4.718062 3.806380 4.768736 4.660629 29 C 4.694486 5.077069 4.349244 5.121834 5.100191 30 C 4.385031 4.390930 3.847890 4.419906 4.641346 31 C 3.694945 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613453 33 H 1.081274 2.862498 3.565368 4.867868 5.896556 34 H 4.319624 2.641009 1.922198 2.495931 3.092940 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120532 5.739799 5.874167 4.948421 5.670963 37 H 8.597228 6.555425 6.819574 6.309405 7.043497 38 H 10.066296 8.347847 8.559952 8.273908 8.859054 39 H 8.576122 7.290345 6.944132 7.072399 7.207130 40 H 6.800614 5.141338 4.625571 4.606931 4.781894 41 H 3.958460 3.814230 2.720998 3.861319 3.816826 42 H 5.527209 6.124726 5.433032 6.173280 6.065533 43 H 5.046046 5.072062 4.696866 5.094051 5.354550 44 H 2.737164 1.091734 2.187177 2.822340 4.230729 45 H 3.304061 1.091687 2.177098 2.725873 4.169095 46 H 6.037640 4.212891 2.775801 2.166054 1.092269 47 H 6.835518 4.711341 3.511589 2.172276 1.093154 48 H 5.862123 4.238383 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609412 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719882 3.028176 2.501873 3.717027 1.401720 22 C 5.975387 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205042 4.268912 1.429535 2.800004 24 C 5.539164 4.940811 3.761740 2.452864 2.422912 25 C 4.155854 3.760960 2.484479 3.718940 1.401057 26 C 3.860923 6.241450 5.756232 10.303394 6.767302 27 C 4.871780 7.237142 6.558568 10.544735 7.379528 28 C 6.126221 8.528821 7.910997 11.881653 8.759517 29 C 6.573416 8.982520 8.552613 12.926357 9.551940 30 C 5.866607 8.207751 7.960498 12.739926 9.094976 31 C 4.524246 6.845502 6.606869 11.496181 7.764935 32 H 6.725868 7.877729 6.987802 8.814011 7.070912 33 H 5.727962 7.630190 7.210907 11.262550 8.065109 34 H 2.456059 4.205522 3.190599 7.111635 3.797166 35 H 2.118325 4.257904 4.329100 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603305 2.937504 37 H 4.826282 2.740812 2.728039 4.582953 2.161410 38 H 6.864643 5.070212 4.647975 2.671216 3.407150 39 H 6.181645 5.880380 4.631824 2.673887 3.406765 40 H 3.774276 4.029565 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282736 9.783469 6.917245 42 H 7.638275 10.049647 9.629614 13.945281 10.622947 43 H 6.510041 8.764529 8.659180 13.630706 9.868273 44 H 3.390476 5.145675 5.013291 9.889706 6.133422 45 H 2.544597 3.911640 3.527753 8.134150 4.477006 46 H 2.764363 4.799055 4.188164 8.566963 5.082368 47 H 2.690591 4.481890 4.391376 9.420234 5.574247 48 H 3.434104 5.704713 5.401273 10.236036 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038583 9.082107 9.040807 7.933349 6.720670 27 C 8.709874 9.620515 9.380326 8.159992 7.072496 28 C 10.092766 11.004217 10.740712 9.499061 8.435253 29 C 10.848335 11.859497 11.722823 10.536159 9.391070 30 C 10.325755 11.436386 11.462145 10.369955 9.136597 31 C 8.970648 10.104600 10.190681 9.150128 7.885591 32 H 7.840311 8.285821 8.018314 7.258250 6.753813 33 H 9.088045 10.046831 10.095854 9.184294 8.130673 34 H 5.124147 6.015090 5.859975 4.742208 3.554236 35 H 6.800222 8.070050 8.399888 7.542165 6.167030 36 H 2.929716 4.249395 5.271423 5.282824 4.286879 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265315 9.061299 8.689756 7.417628 6.431422 42 H 11.926109 12.926448 12.761292 11.554267 10.430803 43 H 11.052169 12.215052 12.324293 11.278365 10.012414 44 H 7.098528 8.256920 8.569987 7.791062 6.554332 45 H 5.418150 6.521652 6.823486 6.103222 4.910218 46 H 6.438663 7.423646 7.301233 6.143039 4.914269 47 H 6.771803 7.924901 8.077501 7.111213 5.801494 48 H 7.828308 8.929710 8.929456 7.816205 6.535072 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645093 6.483810 7.257117 7.265012 33 H 3.118541 3.594333 4.004615 4.031084 3.601444 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295123 8.312986 9.599296 10.021855 9.202082 37 H 8.338099 9.150153 10.519358 11.160714 10.513808 38 H 10.060607 10.644243 12.029909 12.855603 12.386464 39 H 8.159316 8.201763 9.487599 10.617661 10.592978 40 H 5.900381 6.136358 7.477030 8.482206 8.319630 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320382 3.653675 4.738867 5.444913 5.226994 47 H 4.006637 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240288 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113092 4.158739 0.000000 34 H 4.433457 4.937925 4.899525 0.000000 35 H 2.823114 7.116705 4.801454 3.496261 0.000000 36 H 7.842281 8.677242 8.558982 5.246692 5.201356 37 H 9.136129 8.297788 9.273423 5.652391 6.812372 38 H 11.039061 9.039907 10.892892 7.038697 8.940020 39 H 9.449562 7.314030 9.450755 5.027456 8.081442 40 H 7.127336 6.394771 7.532620 2.767173 5.623247 41 H 3.368335 5.285886 4.134769 3.165038 4.518034 42 H 3.389608 8.044757 4.798047 6.928784 6.055451 43 H 2.134963 8.059004 4.132739 6.554556 4.565495 44 H 2.791909 5.150434 2.706493 3.631944 2.574910 45 H 4.098062 4.579261 3.799994 2.544910 3.017904 46 H 4.248065 7.374733 6.209554 2.666751 3.061480 47 H 4.429977 8.567317 6.828816 3.905822 2.517677 48 H 3.069206 7.874697 5.717755 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310189 0.000000 38 H 4.711487 2.459586 0.000000 39 H 6.297325 4.956762 4.300710 0.000000 40 H 4.757446 4.296996 4.956642 2.475665 0.000000 41 H 8.214715 8.816680 10.106681 7.357388 5.450563 42 H 11.084966 12.244059 13.927719 11.594710 9.501918 43 H 9.709097 11.156516 13.133647 11.554053 9.237564 44 H 6.037507 7.109268 9.066253 8.305785 6.107597 45 H 4.817784 5.517041 7.341601 6.676326 4.594772 46 H 5.810680 6.875707 8.450147 6.369281 4.032603 47 H 5.372566 6.960261 8.855929 7.529293 5.142383 48 H 6.701214 8.108449 9.920200 8.081946 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492824 6.401571 6.062549 4.763050 4.394181 47 H 4.895081 6.879770 5.991000 4.921320 4.816773 48 H 3.550838 5.138579 4.553028 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433564322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1615 1401. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000114 -0.000001226 -0.000000803 2 9 -0.000000061 -0.000000334 -0.000000238 3 9 0.000001056 0.000001362 0.000000579 4 8 0.000000382 0.000000399 0.000000016 5 7 -0.000000921 0.000000366 0.000000565 6 7 -0.000000737 0.000000384 0.000000877 7 7 -0.000000961 0.000000747 0.000001270 8 7 0.000000050 -0.000000369 -0.000000532 9 7 -0.000000339 0.000000160 0.000000133 10 6 -0.000001009 0.000000949 0.000000881 11 6 -0.000000673 0.000000446 0.000000788 12 6 -0.000000449 -0.000000202 0.000000065 13 6 -0.000000050 0.000000125 -0.000000002 14 6 0.000000383 -0.000000389 -0.000000442 15 6 0.000000856 -0.000000159 -0.000000541 16 6 0.000000182 -0.000000507 -0.000000493 17 6 -0.000000321 -0.000001050 -0.000000805 18 6 -0.000000161 -0.000000702 -0.000000321 19 6 -0.000000060 -0.000000115 0.000000176 20 6 -0.000000127 -0.000000533 -0.000000308 21 6 -0.000000417 -0.000000807 -0.000000391 22 6 -0.000000488 -0.000000635 -0.000000341 23 6 -0.000000240 -0.000000176 -0.000000025 24 6 0.000000136 0.000000087 0.000000084 25 6 0.000000115 -0.000000054 -0.000000154 26 6 0.000000320 0.000000257 0.000000138 27 6 0.000000650 0.000000703 0.000000291 28 6 0.000000644 0.000001031 0.000000401 29 6 0.000000742 0.000000716 0.000000244 30 6 0.000000420 0.000000296 0.000000097 31 6 0.000000142 0.000000199 -0.000000081 32 1 -0.000001191 0.000000972 0.000001297 33 1 -0.000000754 0.000000473 0.000000674 34 1 0.000000157 0.000000120 0.000000201 35 1 0.000000158 -0.000000543 -0.000000534 36 1 -0.000000370 -0.000001392 -0.000000958 37 1 -0.000000667 -0.000001142 -0.000000557 38 1 -0.000000701 -0.000000851 -0.000000325 39 1 0.000000353 0.000000422 0.000000165 40 1 0.000000401 0.000000146 -0.000000132 41 1 0.000000676 0.000000899 0.000000417 42 1 0.000000806 0.000000923 0.000000378 43 1 0.000000311 0.000000129 -0.000000032 44 1 -0.000000655 -0.000000254 0.000000047 45 1 -0.000000622 -0.000000288 0.000000157 46 1 0.000001061 0.000000012 -0.000000468 47 1 0.000001034 -0.000000520 -0.000000888 48 1 0.000001055 -0.000000077 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001392 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 0.000000195 RMS 0.000000048 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= -6.82D-12 DEPred=-1.57D-11 R= 4.34D-01 Trust test= 4.34D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00239 0.00318 0.00350 0.00765 Eigenvalues --- 0.00964 0.01084 0.01261 0.01440 0.01628 Eigenvalues --- 0.01803 0.01882 0.02030 0.02060 0.02078 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02190 Eigenvalues --- 0.02196 0.02212 0.02214 0.02224 0.02237 Eigenvalues --- 0.02245 0.02264 0.02270 0.02297 0.02369 Eigenvalues --- 0.02442 0.02491 0.02663 0.03196 0.04385 Eigenvalues --- 0.04745 0.04829 0.05137 0.05412 0.05544 Eigenvalues --- 0.05625 0.05978 0.06269 0.06617 0.07285 Eigenvalues --- 0.07391 0.08337 0.08456 0.09558 0.12636 Eigenvalues --- 0.15182 0.15507 0.15651 0.15911 0.15945 Eigenvalues --- 0.15996 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16013 0.16038 0.16168 0.16635 0.18640 Eigenvalues --- 0.19025 0.19324 0.20417 0.21903 0.22106 Eigenvalues --- 0.22233 0.22942 0.23365 0.23444 0.23795 Eigenvalues --- 0.24086 0.24584 0.24717 0.24933 0.24969 Eigenvalues --- 0.25029 0.25273 0.25638 0.25812 0.26715 Eigenvalues --- 0.27160 0.28891 0.29269 0.30387 0.31333 Eigenvalues --- 0.31852 0.33645 0.34076 0.34427 0.34506 Eigenvalues --- 0.34559 0.34678 0.34729 0.34815 0.35343 Eigenvalues --- 0.35419 0.35453 0.35481 0.35495 0.35529 Eigenvalues --- 0.35666 0.35852 0.35967 0.36272 0.36867 Eigenvalues --- 0.39205 0.40279 0.41206 0.42035 0.42438 Eigenvalues --- 0.43007 0.43967 0.45537 0.45837 0.46534 Eigenvalues --- 0.46805 0.46885 0.47051 0.47149 0.47700 Eigenvalues --- 0.47866 0.48192 0.49300 0.51506 0.52411 Eigenvalues --- 0.53194 0.53975 0.54480 0.56284 0.59480 Eigenvalues --- 0.63980 0.67687 1.26997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.74569996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28781877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54425 R9 2.72560 0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 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2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 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0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.107252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972126 6.683885 2 9 0 -2.022712 10.800300 2.799964 3 9 0 2.363342 9.401653 -0.057886 4 8 0 1.083663 8.433639 4.451396 5 7 0 1.115821 11.188023 5.100695 6 7 0 2.092498 10.915187 5.989035 7 7 0 2.736851 12.567157 4.584376 8 7 0 -0.483746 7.382303 6.488689 9 7 0 3.757623 4.217075 11.984190 10 6 0 3.038590 11.766968 5.638115 11 6 0 1.518643 12.169502 4.271774 12 6 0 -0.113276 10.433299 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348438 8.333700 4.370290 15 6 0 -1.349802 7.107179 3.450946 16 6 0 -1.467941 7.888972 5.800951 17 6 0 -2.181510 7.280181 8.044543 18 6 0 -0.860947 7.037297 7.767577 19 6 0 2.977502 4.699710 11.271018 20 6 0 0.126031 6.446916 8.681546 21 6 0 -0.110942 6.377349 10.061337 22 6 0 0.818083 5.803867 10.912872 23 6 0 2.015374 5.291680 10.394976 24 6 0 2.267412 5.364851 9.019374 25 6 0 1.329230 5.937648 8.175662 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172036 9.309945 1.960952 28 6 0 1.278436 9.746370 0.649440 29 6 0 0.303689 10.525240 0.045847 30 6 0 -0.815981 10.874536 0.793111 31 6 0 -0.919922 10.436973 2.102818 32 1 0 3.979997 11.816096 6.168296 33 1 0 0.898811 12.558086 3.475556 34 1 0 0.937432 8.020060 5.322182 35 1 0 -2.212723 8.960749 4.132450 36 1 0 -2.731559 7.071898 8.950868 37 1 0 -1.022485 6.791945 10.479757 38 1 0 0.628934 5.756631 11.979919 39 1 0 3.195478 4.970186 8.619791 40 1 0 1.519449 5.989413 7.109489 41 1 0 1.954066 8.706408 2.404503 42 1 0 0.422930 10.848258 -0.982152 43 1 0 -1.610940 11.481379 0.373720 44 1 0 -0.936733 11.089844 4.817267 45 1 0 -0.268726 10.108208 6.135431 46 1 0 -0.459652 6.501020 3.633314 47 1 0 -2.235873 6.493292 3.632629 48 1 0 -1.352915 7.413226 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895340 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643136 4.240033 4.786257 0.000000 5 N 5.428755 3.910765 5.599857 2.830063 0.000000 6 N 5.889421 5.207526 6.239343 3.088715 1.348141 7 N 7.615192 5.381389 5.631210 4.453839 2.190054 8 N 2.554263 5.259070 7.418985 2.777164 4.355301 9 N 9.345456 12.692562 13.184668 9.037282 10.146711 10 C 7.175871 5.882714 6.204443 4.042416 2.078711 11 C 6.595916 4.072116 5.207732 3.765387 1.346357 12 C 4.081875 3.015544 5.818300 2.420415 1.442326 13 C 4.030194 2.884441 4.876901 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435504 3.840993 15 C 3.714424 3.809952 5.600354 2.946549 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248520 17 C 1.714132 6.318391 9.529202 4.990243 5.899988 18 C 2.541608 6.339328 8.787725 4.090029 5.314922 19 C 8.186566 11.574891 12.281268 8.002256 9.145324 20 C 3.981020 7.626405 9.492824 4.770565 6.023311 21 C 4.698407 8.714637 10.847451 6.093181 7.018227 22 C 6.072018 9.942522 11.648581 6.981182 7.928378 23 C 6.761972 10.214462 11.237228 6.787204 7.975303 24 C 6.292202 9.307542 9.934869 5.628956 7.112773 25 C 4.977262 7.986178 8.992221 4.490037 6.088301 26 C 5.254879 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641597 3.659006 28 C 7.585368 4.078370 1.340210 4.026918 4.681718 29 C 7.825732 3.615655 2.348485 4.938827 5.162396 30 C 6.908515 2.342898 3.605784 4.790582 4.731323 31 C 5.588279 1.354314 4.064524 3.680152 3.700756 32 H 7.951322 6.957731 6.870841 4.772579 3.120537 33 H 6.798886 3.475850 4.959147 4.242345 2.136643 34 H 4.129968 4.780562 5.734733 0.975038 3.180703 35 H 2.836822 2.279380 6.220426 3.353465 4.120370 36 H 2.449981 7.227521 10.608649 6.054379 6.824122 37 H 4.422722 8.720470 11.371734 6.593342 7.268574 38 H 6.770980 10.804694 12.696579 8.003238 8.778428 39 H 7.117954 9.751416 9.779183 5.816424 7.441136 40 H 4.918271 7.366380 7.982908 3.637254 5.587819 41 H 6.558437 4.511712 2.591184 2.240932 3.759059 42 H 8.859642 4.504206 2.590779 5.982508 6.131605 43 H 7.345509 2.553446 4.506269 5.759952 5.464941 44 H 4.159722 2.309264 6.124346 3.357273 2.074355 45 H 3.480459 3.831553 6.766401 2.732967 2.038050 46 H 4.210507 4.649886 5.477950 2.605014 5.157841 47 H 3.467471 4.391935 6.575048 3.931239 5.952274 48 H 4.608102 3.475536 4.880061 3.343436 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400904 6.393853 0.000000 9 N 9.142168 11.203709 7.629444 0.000000 10 C 1.320518 1.357098 5.688200 9.888911 0.000000 11 C 2.202635 1.319045 5.642831 11.302012 2.083065 12 C 2.424726 3.598270 3.370551 10.047364 3.463700 13 C 3.299933 4.399370 2.972979 10.018953 4.284466 14 C 4.596135 5.887069 2.477996 10.049375 5.713207 15 C 5.726452 6.913520 3.170746 10.356387 6.764269 16 C 4.676546 6.406695 1.303203 8.889420 5.947621 17 C 5.975410 8.007194 2.305106 7.757367 7.291886 18 C 5.188842 7.325044 1.377267 6.860369 6.489283 19 C 8.204555 10.327914 6.484382 1.161955 9.037669 20 C 5.575128 7.814124 2.460772 5.391485 6.785899 21 C 6.483114 8.741897 3.729977 4.830108 7.650650 22 C 7.210679 9.459050 4.874384 3.508066 8.265125 23 C 7.144375 9.338959 5.086785 2.591488 8.099633 24 C 6.326119 8.471292 4.247746 3.511162 7.281121 25 C 5.489974 7.670015 2.867017 4.833461 6.583467 26 C 4.052586 4.377411 4.430648 11.359812 4.677865 27 C 4.432776 4.465470 5.192092 11.536373 4.800262 28 C 5.526311 5.056435 6.541477 12.852861 5.662847 29 C 6.218793 5.539670 7.211679 13.937239 6.347837 30 C 5.954707 5.464547 6.689221 13.801446 6.255256 31 C 4.940248 4.905894 5.362567 12.578080 5.471474 32 H 2.099149 2.149025 6.299697 9.571792 1.081551 33 H 3.231344 2.146615 6.146476 12.253250 3.143435 34 H 3.187574 4.945539 1.946078 8.173036 4.307435 35 H 5.079534 6.140741 3.321553 10.945195 6.141513 36 H 6.842137 8.897619 3.348334 7.711066 8.143257 37 H 6.846227 9.068694 4.070305 5.634067 8.042679 38 H 8.040113 10.272324 5.833907 3.486968 9.063613 39 H 6.593973 8.614457 4.888414 3.493189 7.423695 40 H 5.084000 7.150174 2.517603 5.649187 6.152469 41 H 4.212688 4.502220 4.937282 10.732070 4.582518 42 H 7.168640 6.268579 8.285431 14.940509 7.177301 43 H 6.750392 6.149132 7.447539 14.710357 7.029477 44 H 3.252658 3.966348 4.092029 10.983474 4.115275 45 H 2.499604 4.181590 2.757097 9.226316 3.733249 46 H 5.616740 6.922439 2.988379 9.630106 6.632280 47 H 6.621223 7.907315 3.466607 10.528614 7.723574 48 H 6.082935 6.931981 4.178302 11.320475 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789910 2.544335 1.564404 0.000000 15 C 5.876126 3.915066 2.558298 1.532824 0.000000 16 C 5.438842 2.965327 2.520204 1.502949 2.479451 17 C 7.199332 4.781325 4.814834 3.912039 4.671488 18 C 6.650009 4.379673 4.270403 3.668770 4.344786 19 C 10.339994 8.969258 8.934646 8.918503 9.256079 20 C 7.357543 5.361035 5.284903 4.931627 5.474779 21 C 8.350067 6.404429 6.529807 6.143837 6.764961 22 C 9.225848 7.485403 7.597322 7.341611 7.879003 23 C 9.221972 7.678019 7.633454 7.540952 7.927168 24 C 8.330884 6.832255 6.601535 6.595636 6.864935 25 C 7.356101 5.632149 5.345018 5.233721 5.555894 26 C 3.298952 2.513351 1.523504 2.534425 2.996704 27 C 3.692844 3.577506 2.531400 3.620877 3.664960 28 C 4.364696 4.718064 3.806381 4.768734 4.660623 29 C 4.694483 5.077070 4.349244 5.121833 5.100184 30 C 4.385032 4.390931 3.847891 4.419906 4.641340 31 C 3.694946 3.108596 2.562016 3.122309 3.617980 32 H 3.127292 4.449467 5.211949 6.614540 7.613453 33 H 1.081274 2.862499 3.565361 4.867865 5.896546 34 H 4.319610 2.641006 1.922197 2.495932 3.092947 35 H 4.923271 2.742590 2.168246 1.093959 2.155181 36 H 8.120572 5.739831 5.874180 4.948420 5.670947 37 H 8.597354 6.555523 6.819632 6.309425 7.043486 38 H 10.066380 8.347909 8.559990 8.273920 8.859050 39 H 8.575965 7.290247 6.944074 7.072387 7.207167 40 H 6.800451 5.141223 4.625497 4.606916 4.781939 41 H 3.958449 3.814232 2.720999 3.861317 3.816821 42 H 5.527207 6.124727 5.433033 6.173280 6.065527 43 H 5.046051 5.072063 4.696867 5.094052 5.354545 44 H 2.737169 1.091733 2.187179 2.822342 4.230731 45 H 3.304063 1.091687 2.177098 2.725873 4.169096 46 H 6.037629 4.212891 2.775798 2.166054 1.092270 47 H 6.835514 4.711342 3.511588 2.172276 1.093154 48 H 5.862117 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719888 3.028170 2.501874 3.717027 1.401721 22 C 5.975392 4.405039 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800006 24 C 5.539160 4.940819 3.761742 2.452864 2.422913 25 C 4.155850 3.760968 2.484479 3.718941 1.401057 26 C 3.860924 6.241459 5.756236 10.303387 6.767303 27 C 4.871779 7.237147 6.558570 10.544729 7.379529 28 C 6.126220 8.528826 7.911000 11.881646 8.759518 29 C 6.573416 8.982525 8.552616 12.926351 9.551941 30 C 5.866609 8.207760 7.960503 12.739919 9.094977 31 C 4.524249 6.845513 6.606874 11.496173 7.764936 32 H 6.725866 7.877754 6.987801 8.813950 7.070897 33 H 5.727967 7.630223 7.210916 11.262516 8.065105 34 H 2.456059 4.205529 3.190603 7.111628 3.797167 35 H 2.118325 4.257905 4.329101 9.800716 5.699421 36 H 3.490891 1.080445 2.213721 6.603314 2.937508 37 H 4.826295 2.740799 2.728042 4.582951 2.161411 38 H 6.864650 5.070206 4.647976 2.671216 3.407150 39 H 6.181638 5.880390 4.631824 2.673888 3.406765 40 H 3.774268 4.029579 2.682802 4.594298 2.149950 41 H 4.890214 7.137729 6.282738 9.783462 6.917245 42 H 7.638276 10.049652 9.629617 13.945274 10.622948 43 H 6.510044 8.764539 8.659185 13.630699 9.868275 44 H 3.390486 5.145708 5.013303 9.889689 6.133424 45 H 2.544603 3.911674 3.527764 8.134131 4.477007 46 H 2.764364 4.799044 4.188169 8.566987 5.082381 47 H 2.690587 4.481867 4.391373 9.420255 5.574253 48 H 3.434104 5.704701 5.401276 10.236055 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038612 9.082129 9.040802 7.933316 6.720636 27 C 8.709902 9.620538 9.380321 8.159959 7.072462 28 C 10.092794 11.004240 10.740708 9.499030 8.435222 29 C 10.848362 11.859519 11.722819 10.536128 9.391040 30 C 10.325783 11.436408 11.462140 10.369925 9.136567 31 C 8.970676 10.104622 10.190677 9.150097 7.885560 32 H 7.840378 8.285868 8.018265 7.258110 6.753684 33 H 9.088104 10.046873 10.095828 9.184204 8.130588 34 H 5.124176 6.015112 5.859970 4.742173 3.554194 35 H 6.800231 8.070056 8.399887 7.542156 6.167020 36 H 2.929705 4.249390 5.271432 5.282841 4.286896 37 H 1.085299 2.133442 3.389185 3.872046 3.401358 38 H 2.147944 1.084711 2.156489 3.406307 3.872409 39 H 3.871767 3.406649 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265343 9.061322 8.689751 7.417594 6.431387 42 H 11.926136 12.926470 12.761288 11.554237 10.430774 43 H 11.052197 12.215074 12.324289 11.278336 10.012385 44 H 7.098578 8.256956 8.569975 7.791006 6.554275 45 H 5.418205 6.521690 6.823472 6.103159 4.910150 46 H 6.438663 7.423651 7.301255 6.143077 4.914307 47 H 6.771784 7.924890 8.077518 7.111256 5.801538 48 H 7.828309 8.929715 8.929473 7.816232 6.535097 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645103 6.483824 7.257130 7.265023 33 H 3.118529 3.594314 4.004596 4.031071 3.601439 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295132 8.312992 9.599300 10.021861 9.202092 37 H 8.338154 9.150207 10.519411 11.160767 10.513863 38 H 10.060645 10.644281 12.029947 12.855641 12.386501 39 H 8.159259 8.201705 9.487543 10.617607 10.592925 40 H 5.900315 6.136291 7.476968 8.482149 8.319574 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962245 4.031721 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320374 3.653664 4.738855 5.444902 5.226984 47 H 4.006634 4.726720 5.642012 5.964142 5.410569 48 H 2.663785 3.188630 3.929212 4.240281 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113088 4.158739 0.000000 34 H 4.433457 4.937914 4.899510 0.000000 35 H 2.823116 7.116703 4.801457 3.496260 0.000000 36 H 7.842293 8.677275 8.559023 5.246701 5.201355 37 H 9.136184 8.297929 9.273543 5.652444 6.812392 38 H 11.039099 9.040006 10.892971 7.038732 8.940031 39 H 9.449509 7.313808 9.450611 5.027397 8.081426 40 H 7.127278 6.394559 7.532472 2.767081 5.623229 41 H 3.368335 5.285896 4.134748 3.165039 4.518033 42 H 3.389608 8.044772 4.798035 6.928784 6.055453 43 H 2.134963 8.059015 4.132739 6.554557 4.565498 44 H 2.791910 5.150433 2.706501 3.631943 2.574911 45 H 4.098062 4.579258 3.799997 2.544907 3.017900 46 H 4.248058 7.374731 6.209538 2.666759 3.061480 47 H 4.429974 8.567315 6.828809 3.905826 2.517678 48 H 3.069200 7.874701 5.717742 3.760579 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310153 0.000000 38 H 4.711474 2.459583 0.000000 39 H 6.297346 4.956762 4.300710 0.000000 40 H 4.757469 4.296997 4.956641 2.475663 0.000000 41 H 8.214719 8.816732 10.106719 7.357327 5.450491 42 H 11.084971 12.244111 13.927757 11.594657 9.501863 43 H 9.709108 11.156570 13.133684 11.554002 9.237512 44 H 6.037544 7.109365 9.066314 8.305694 6.107496 45 H 4.817822 5.517148 7.341666 6.676227 4.594652 46 H 5.810666 6.875696 8.450145 6.369331 4.032664 47 H 5.372537 6.960220 8.855904 7.529356 5.142460 48 H 6.701199 8.108443 9.920200 8.081980 5.695530 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961570 4.511427 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492814 6.401559 6.062540 4.763051 4.394183 47 H 4.895076 6.879765 5.990997 4.921323 4.816773 48 H 3.550838 5.138572 4.553020 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434738192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000036 -0.000019 0.000027 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2267. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2422 2215. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2267. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1739 1628. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 5 cycles NFock= 5 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 -0.000000255 -0.000001225 -0.000001010 2 9 0.000000017 -0.000000385 -0.000000284 3 9 0.000001178 0.000001335 0.000000476 4 8 0.000000524 0.000000285 -0.000000093 5 7 -0.000000898 0.000000660 0.000000421 6 7 -0.000000601 0.000000443 0.000000821 7 7 -0.000000966 0.000000957 0.000001200 8 7 -0.000000145 -0.000000334 -0.000000295 9 7 -0.000000431 0.000000170 0.000000109 10 6 -0.000001025 0.000000655 0.000001071 11 6 -0.000000950 0.000000127 0.000000933 12 6 -0.000000465 -0.000000578 -0.000000042 13 6 -0.000000087 0.000000654 0.000000071 14 6 0.000000411 -0.000000453 -0.000000386 15 6 0.000000890 -0.000000186 -0.000000437 16 6 0.000000169 -0.000000547 -0.000000449 17 6 -0.000000219 -0.000000871 -0.000000915 18 6 0.000000011 -0.000000905 -0.000000521 19 6 0.000000049 -0.000000117 0.000000139 20 6 -0.000000033 -0.000000538 -0.000000203 21 6 -0.000000427 -0.000000789 -0.000000577 22 6 -0.000000128 -0.000000724 -0.000000443 23 6 -0.000000470 -0.000000084 0.000000032 24 6 -0.000000040 0.000000081 0.000000121 25 6 0.000000180 -0.000000126 -0.000000096 26 6 0.000000352 0.000000133 0.000000108 27 6 0.000000685 0.000000676 0.000000315 28 6 0.000000446 0.000001057 0.000000698 29 6 0.000000822 0.000000708 0.000000065 30 6 0.000000438 0.000000273 0.000000143 31 6 0.000000048 0.000000275 0.000000094 32 1 -0.000001093 0.000001039 0.000001316 33 1 -0.000000717 0.000000505 0.000000669 34 1 0.000000101 0.000000172 0.000000256 35 1 0.000000090 -0.000000495 -0.000000556 36 1 -0.000000295 -0.000001414 -0.000000897 37 1 -0.000000674 -0.000001050 -0.000000572 38 1 -0.000000671 -0.000000827 -0.000000326 39 1 0.000000300 0.000000400 0.000000214 40 1 0.000000331 0.000000122 -0.000000056 41 1 0.000000657 0.000000957 0.000000406 42 1 0.000000799 0.000000925 0.000000391 43 1 0.000000276 0.000000139 -0.000000027 44 1 -0.000000638 -0.000000236 -0.000000043 45 1 -0.000000624 -0.000000223 0.000000140 46 1 0.000001014 0.000000029 -0.000000514 47 1 0.000000991 -0.000000570 -0.000000912 48 1 0.000001071 -0.000000100 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001414 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000079 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= 2.77D-11 DEPred=-3.11D-11 R=-8.93D-01 Trust test=-8.93D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00254 0.00317 0.00357 0.00765 Eigenvalues --- 0.00969 0.01069 0.01284 0.01408 0.01628 Eigenvalues --- 0.01803 0.01883 0.02029 0.02061 0.02078 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02189 Eigenvalues --- 0.02197 0.02213 0.02214 0.02225 0.02237 Eigenvalues --- 0.02246 0.02264 0.02270 0.02297 0.02368 Eigenvalues --- 0.02449 0.02491 0.02665 0.03197 0.04394 Eigenvalues --- 0.04747 0.04879 0.05130 0.05392 0.05542 Eigenvalues --- 0.05625 0.05978 0.06251 0.06594 0.07278 Eigenvalues --- 0.07379 0.08331 0.08459 0.09557 0.12615 Eigenvalues --- 0.14998 0.15528 0.15639 0.15904 0.15948 Eigenvalues --- 0.15996 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16012 0.16037 0.16161 0.16609 0.18643 Eigenvalues --- 0.19061 0.19337 0.20533 0.21947 0.22171 Eigenvalues --- 0.22252 0.22962 0.23363 0.23458 0.23797 Eigenvalues --- 0.24083 0.24591 0.24698 0.24929 0.24969 Eigenvalues --- 0.25026 0.25262 0.25626 0.25809 0.26695 Eigenvalues --- 0.27167 0.28891 0.29261 0.30384 0.31354 Eigenvalues --- 0.31854 0.33658 0.34098 0.34432 0.34511 Eigenvalues --- 0.34552 0.34681 0.34714 0.34815 0.35345 Eigenvalues --- 0.35419 0.35454 0.35470 0.35496 0.35533 Eigenvalues --- 0.35666 0.35851 0.35966 0.36261 0.36888 Eigenvalues --- 0.39217 0.40272 0.41119 0.42056 0.42438 Eigenvalues --- 0.43032 0.43937 0.45538 0.45858 0.46650 Eigenvalues --- 0.46814 0.46882 0.47054 0.47182 0.47713 Eigenvalues --- 0.47862 0.48188 0.49314 0.51586 0.52390 Eigenvalues --- 0.53163 0.53944 0.54474 0.56302 0.59502 Eigenvalues --- 0.63959 0.67697 1.27043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.44046693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28824459D-03 Quartic linear search produced a step of -0.76185. Iteration 1 RMS(Cart)= 0.00004239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54425 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 -0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 -0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 -0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 -0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 -0.00000 0.00000 1.92016 A22 1.92632 0.00000 -0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 -0.00000 0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 -0.00000 0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 -0.00000 0.00000 -0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 -0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 -0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 -0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 -0.00000 0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 -0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 -0.00000 0.00000 2.08793 A47 2.20516 0.00000 -0.00000 0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 -0.00000 0.00000 -0.00000 2.11623 A49 2.09257 0.00000 -0.00000 0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 0.00000 2.07438 A51 2.10890 0.00000 -0.00000 0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 -0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A54 2.09132 0.00000 -0.00000 0.00000 -0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 -0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 0.00000 2.09169 A60 2.09190 0.00000 -0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 0.00000 2.10059 A63 2.10813 -0.00000 -0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 -0.00000 0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 -0.00000 -0.00000 0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 -0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 -0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 -0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 -0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 0.00000 -0.00000 0.00000 0.00000 2.05240 A83 2.14691 -0.00000 -0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00001 -0.00000 0.00001 3.11795 D3 0.00712 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 -0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00386 0.00000 -0.00000 0.00000 0.00000 0.00387 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10637 D10 -0.00550 -0.00000 -0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 -0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 -0.00000 0.00000 0.00000 0.04572 D14 -1.58683 0.00000 0.00001 0.00000 0.00001 -1.58682 D15 2.55025 0.00000 0.00001 0.00000 0.00001 2.55026 D16 0.50798 0.00000 0.00001 0.00000 0.00001 0.50799 D17 1.50694 -0.00000 0.00001 -0.00000 0.00001 1.50695 D18 -0.63916 0.00000 0.00001 -0.00000 0.00001 -0.63915 D19 -2.68144 0.00000 0.00001 -0.00000 0.00001 -2.68143 D20 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D21 3.13296 -0.00000 -0.00000 -0.00000 -0.00000 3.13296 D22 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 -0.00001 0.00000 -0.00001 -3.12470 D28 0.01283 -0.00000 -0.00000 0.00000 -0.00000 0.01283 D29 3.13882 0.00000 -0.00000 -0.00000 -0.00000 3.13881 D30 0.89635 0.00000 0.00000 0.00000 0.00000 0.89635 D31 3.01551 -0.00000 0.00000 0.00000 0.00000 3.01551 D32 -1.15456 0.00000 0.00000 0.00000 0.00000 -1.15455 D33 3.02986 -0.00000 0.00000 0.00000 0.00000 3.02986 D34 -1.13417 -0.00000 0.00000 0.00000 0.00000 -1.13417 D35 0.97895 0.00000 0.00000 0.00000 0.00000 0.97895 D36 -1.16443 -0.00000 0.00000 0.00000 0.00000 -1.16442 D37 0.95473 -0.00000 0.00000 0.00000 0.00000 0.95473 D38 3.06785 0.00000 0.00000 0.00000 0.00000 3.06785 D39 -1.04156 0.00000 0.00000 0.00000 0.00001 -1.04155 D40 1.08681 0.00000 0.00000 0.00000 0.00000 1.08682 D41 -3.13242 -0.00000 0.00000 0.00000 0.00000 -3.13241 D42 3.12619 0.00000 0.00000 0.00000 0.00000 3.12619 D43 -1.02862 0.00000 0.00000 0.00000 0.00000 -1.02862 D44 1.03533 -0.00000 0.00000 0.00000 0.00000 1.03534 D45 1.02089 0.00000 0.00000 0.00000 0.00000 1.02089 D46 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D47 -1.06997 -0.00000 0.00000 0.00000 0.00000 -1.06997 D48 -0.02019 -0.00000 -0.00000 0.00000 -0.00000 -0.02019 D49 3.14047 -0.00000 -0.00000 0.00000 -0.00000 3.14047 D50 2.06223 0.00000 -0.00000 0.00000 -0.00000 2.06223 D51 -1.06029 0.00000 -0.00000 0.00000 0.00000 -1.06029 D52 -2.11725 -0.00000 -0.00000 0.00000 -0.00000 -2.11725 D53 1.04342 -0.00000 -0.00000 0.00000 0.00000 1.04342 D54 1.00218 -0.00000 0.00000 0.00000 0.00000 1.00219 D55 3.09864 -0.00000 0.00000 0.00000 0.00000 3.09864 D56 -1.09101 -0.00000 0.00000 0.00000 0.00000 -1.09100 D57 -1.13589 0.00000 0.00000 0.00000 0.00000 -1.13588 D58 0.96057 0.00000 0.00000 0.00000 0.00001 0.96057 D59 3.05411 0.00000 0.00000 0.00000 0.00001 3.05411 D60 3.08133 -0.00000 0.00000 0.00000 0.00000 3.08133 D61 -1.10540 0.00000 0.00000 0.00000 0.00000 -1.10540 D62 0.98814 0.00000 0.00000 0.00000 0.00000 0.98814 D63 2.35881 -0.00000 -0.00002 0.00000 -0.00002 2.35878 D64 -0.80879 -0.00000 -0.00002 -0.00000 -0.00002 -0.80881 D65 -1.77702 -0.00000 -0.00003 0.00000 -0.00002 -1.77704 D66 1.33857 -0.00000 -0.00002 -0.00000 -0.00002 1.33855 D67 0.29799 -0.00000 -0.00002 0.00000 -0.00002 0.29797 D68 -2.86960 -0.00000 -0.00002 -0.00000 -0.00002 -2.86962 D69 -0.01263 0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13739 0.00000 0.00000 0.00000 0.00000 -3.13739 D71 3.10206 0.00000 -0.00000 -0.00000 -0.00000 3.10205 D72 -0.02270 -0.00000 -0.00000 0.00000 -0.00000 -0.02270 D73 2.87209 -0.00000 -0.00005 -0.00000 -0.00005 2.87204 D74 -0.27217 -0.00000 -0.00005 -0.00000 -0.00005 -0.27223 D75 -0.28719 -0.00000 -0.00005 -0.00000 -0.00005 -0.28725 D76 2.85172 -0.00000 -0.00005 -0.00000 -0.00005 2.85167 D77 3.12732 -0.00000 -0.00000 -0.00000 -0.00000 3.12732 D78 -0.03457 -0.00000 -0.00001 0.00000 -0.00001 -0.03457 D79 -0.01163 0.00000 -0.00000 -0.00000 -0.00000 -0.01163 D80 3.10967 -0.00000 -0.00000 -0.00000 -0.00000 3.10967 D81 -3.13041 0.00000 0.00000 -0.00000 0.00000 -3.13040 D82 0.00395 0.00000 0.00000 0.00000 0.00000 0.00395 D83 0.00858 0.00000 0.00000 -0.00000 0.00000 0.00858 D84 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D85 0.00627 -0.00000 -0.00000 0.00000 0.00000 0.00627 D86 3.13811 -0.00000 -0.00000 0.00000 -0.00000 3.13811 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D90 0.00226 0.00000 0.00000 -0.00000 0.00000 0.00226 D91 0.00888 0.00000 0.00000 -0.00000 0.00000 0.00888 D92 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D93 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 0.00000 -0.00000 -0.00000 -0.00000 -0.00526 D96 3.13912 0.00000 -0.00000 -0.00000 -0.00000 3.13912 D97 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D98 -3.13453 0.00000 -0.00000 -0.00000 -0.00000 -3.13453 D99 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D100 0.00426 0.00000 -0.00000 -0.00000 -0.00000 0.00425 D101 -3.12425 0.00000 0.00000 -0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 -0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 -0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 -0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 -0.00000 -0.00412 D124 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 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 0.000042 0.000004 NO Predicted change in Energy=-2.042364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972140 6.683887 2 9 0 -2.022718 10.800286 2.799957 3 9 0 2.363360 9.401675 -0.057876 4 8 0 1.083670 8.433648 4.451400 5 7 0 1.115801 11.188036 5.100698 6 7 0 2.092485 10.915204 5.989032 7 7 0 2.736815 12.567190 4.584382 8 7 0 -0.483742 7.382292 6.488684 9 7 0 3.757607 4.217037 11.984186 10 6 0 3.038567 11.766997 5.638114 11 6 0 1.518610 12.169524 4.271782 12 6 0 -0.113287 10.433298 5.104931 13 6 0 -0.057444 9.194438 4.170707 14 6 0 -1.348431 8.333690 4.370285 15 6 0 -1.349778 7.107166 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181500 7.280198 8.044546 18 6 0 -0.860941 7.037299 7.767576 19 6 0 2.977491 4.699681 11.271014 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110907 6.377413 10.061344 22 6 0 0.818113 5.803923 10.912878 23 6 0 2.015368 5.291660 10.394972 24 6 0 2.267375 5.364765 9.019361 25 6 0 1.329198 5.937570 8.175650 26 6 0 0.054296 9.652227 2.721913 27 6 0 1.172046 9.309957 1.960958 28 6 0 1.278448 9.746383 0.649447 29 6 0 0.303697 10.525245 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436968 2.102816 32 1 0 3.979976 11.816133 6.168291 33 1 0 0.898771 12.558107 3.475568 34 1 0 0.937438 8.020064 5.322184 35 1 0 -2.212719 8.960731 4.132439 36 1 0 -2.731545 7.071922 8.950875 37 1 0 -1.022419 6.792071 10.479768 38 1 0 0.628990 5.756739 11.979932 39 1 0 3.195413 4.970041 8.619771 40 1 0 1.519392 5.989285 7.109470 41 1 0 1.954080 8.706426 2.404512 42 1 0 0.422939 10.848264 -0.982149 43 1 0 -1.610941 11.481369 0.373715 44 1 0 -0.936750 11.089834 4.817266 45 1 0 -0.268736 10.108206 6.135432 46 1 0 -0.459626 6.501014 3.633323 47 1 0 -2.235846 6.493274 3.632623 48 1 0 -1.352884 7.413209 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786257 0.000000 5 N 5.428732 3.910762 5.599854 2.830066 0.000000 6 N 5.889404 5.207523 6.239330 3.088712 1.348142 7 N 7.615168 5.381382 5.631208 4.453846 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355310 9 N 9.345455 12.692571 13.184675 9.037290 10.146742 10 C 7.175852 5.882709 6.204429 4.042416 2.078711 11 C 6.595890 4.072110 5.207737 3.765396 1.346356 12 C 4.081852 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714438 3.809957 5.600357 2.946546 5.045222 16 C 1.736837 4.217760 7.161907 2.937455 4.248518 17 C 1.714133 6.318382 9.529201 4.990239 5.899970 18 C 2.541608 6.339324 8.787724 4.090027 5.314919 19 C 8.186564 11.574898 12.281272 8.002262 9.145351 20 C 3.981020 7.626405 9.492823 4.770566 6.023317 21 C 4.698409 8.714617 10.847431 6.093159 7.018184 22 C 6.072019 9.942507 11.648564 6.981166 7.928350 23 C 6.761970 10.214467 11.237230 6.787208 7.975325 24 C 6.292199 9.307565 9.934892 5.628985 7.112843 25 C 4.977259 7.986201 8.992244 4.490070 6.088371 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825728 3.615655 2.348484 4.938827 5.162392 30 C 6.908508 2.342898 3.605784 4.790582 4.731319 31 C 5.588271 1.354314 4.064524 3.680152 3.700752 32 H 7.951306 6.957725 6.870822 4.772578 3.120538 33 H 6.798857 3.475843 4.959164 4.242358 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180710 35 H 2.836821 2.279379 6.220424 3.353466 4.120372 36 H 2.449982 7.227512 10.608648 6.054374 6.824099 37 H 4.422725 8.720429 11.371696 6.593300 7.268486 38 H 6.770983 10.804668 12.696551 8.003210 8.778373 39 H 7.117951 9.751455 9.779225 5.816472 7.441245 40 H 4.918265 7.366422 7.982953 3.637320 5.587939 41 H 6.558435 4.511712 2.591184 2.240931 3.759058 42 H 8.859638 4.504206 2.590779 5.982507 6.131601 43 H 7.345501 2.553446 4.506269 5.759951 5.464936 44 H 4.159693 2.309263 6.124346 3.357273 2.074354 45 H 3.480434 3.831555 6.766400 2.732967 2.038050 46 H 4.210519 4.649892 5.477959 2.605012 5.157842 47 H 3.467495 4.391937 6.575050 3.931238 5.952275 48 H 4.608116 3.475544 4.880060 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393866 0.000000 9 N 9.142206 11.203757 7.629445 0.000000 10 C 1.320518 1.357098 5.688213 9.888961 0.000000 11 C 2.202635 1.319046 5.642841 11.302050 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463701 13 C 3.299930 4.399372 2.972981 10.018961 4.284464 14 C 4.596135 5.887070 2.477994 10.049375 5.713207 15 C 5.726448 6.913522 3.170736 10.356370 6.764267 16 C 4.676546 6.406695 1.303203 8.889421 5.947621 17 C 5.975396 8.007175 2.305106 7.757364 7.291871 18 C 5.188843 7.325044 1.377267 6.860369 6.489285 19 C 8.204590 10.327956 6.484383 1.161955 9.037713 20 C 5.575139 7.814135 2.460772 5.391485 6.785913 21 C 6.483070 8.741852 3.729971 4.830108 7.650606 22 C 7.210650 9.459021 4.874379 3.508066 8.265096 23 C 7.144403 9.338993 5.086785 2.591488 8.099668 24 C 6.326204 8.471384 4.247751 3.511162 7.281219 25 C 5.490058 7.670102 2.867024 4.833462 6.583559 26 C 4.052579 4.377409 4.430649 11.359820 4.677858 27 C 4.432765 4.465470 5.192093 11.536380 4.800252 28 C 5.526298 5.056431 6.541477 12.852868 5.662835 29 C 6.218782 5.539664 7.211680 13.937247 6.347825 30 C 5.954698 5.464539 6.689222 13.801454 6.255245 31 C 4.940241 4.905888 5.362568 12.578088 5.471466 32 H 2.099149 2.149024 6.299712 9.571851 1.081551 33 H 3.231344 2.146615 6.146484 12.253284 3.143435 34 H 3.187578 4.945550 1.946080 8.173043 4.307442 35 H 5.079536 6.140740 3.321554 10.945198 6.141514 36 H 6.842119 8.897595 3.348333 7.711059 8.143237 37 H 6.846135 9.068596 4.070293 5.634068 8.042582 38 H 8.040053 10.272260 5.833901 3.486967 9.063549 39 H 6.594103 8.614602 4.888422 3.493188 7.423847 40 H 5.084141 7.150317 2.517616 5.649188 6.152621 41 H 4.212676 4.502222 4.937283 10.732077 4.582509 42 H 7.168628 6.268572 8.285432 14.940516 7.177288 43 H 6.750384 6.149122 7.447539 14.710365 7.029466 44 H 3.252660 3.966346 4.092032 10.983491 4.115275 45 H 2.499608 4.181590 2.757104 9.226334 3.733251 46 H 5.616735 6.922445 2.988364 9.630084 6.632279 47 H 6.621222 7.907317 3.466598 10.528596 7.723573 48 H 6.082928 6.931981 4.178292 11.320457 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479451 17 C 7.199311 4.781306 4.814827 3.912039 4.671495 18 C 6.650005 4.379667 4.270400 3.668768 4.344783 19 C 10.340026 8.969273 8.934653 8.918502 9.256063 20 C 7.357550 5.361036 5.284903 4.931625 5.474770 21 C 8.350024 6.404392 6.529784 6.143829 6.764961 22 C 9.225819 7.485378 7.597306 7.341605 7.878999 23 C 9.221997 7.678031 7.633459 7.540951 7.927154 24 C 8.330961 6.832302 6.601562 6.595640 6.864911 25 C 7.356175 5.632198 5.345047 5.233726 5.555870 26 C 3.298954 2.513351 1.523503 2.534425 2.996706 27 C 3.692849 3.577505 2.531400 3.620878 3.664963 28 C 4.364699 4.718063 3.806380 4.768735 4.660626 29 C 4.694483 5.077069 4.349244 5.121834 5.100189 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122310 3.617985 32 H 3.127292 4.449468 5.211946 6.614540 7.613449 33 H 1.081274 2.862498 3.565366 4.867867 5.896554 34 H 4.319620 2.641008 1.922198 2.495931 3.092940 35 H 4.923270 2.742592 2.168247 1.093959 2.155181 36 H 8.120546 5.739810 5.874172 4.948421 5.670956 37 H 8.597262 6.555451 6.819589 6.309410 7.043493 38 H 10.066320 8.347864 8.559962 8.273911 8.859051 39 H 8.576085 7.290321 6.944118 7.072396 7.207136 40 H 6.800576 5.141310 4.625553 4.606927 4.781903 41 H 3.958457 3.814231 2.720999 3.861318 3.816823 42 H 5.527207 6.124727 5.433032 6.173280 6.065532 43 H 5.046045 5.072062 4.696866 5.094052 5.354550 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718941 1.401057 26 C 3.860923 6.241453 5.756233 10.303393 6.767303 27 C 4.871779 7.237143 6.558569 10.544734 7.379528 28 C 6.126220 8.528822 7.910998 11.881651 8.759517 29 C 6.573416 8.982521 8.552614 12.926356 9.551941 30 C 5.866608 8.207754 7.960500 12.739925 9.094977 31 C 4.524247 6.845506 6.606871 11.496180 7.764936 32 H 6.725869 7.877742 6.987806 8.814002 7.070914 33 H 5.727963 7.630201 7.210911 11.262545 8.065110 34 H 2.456059 4.205524 3.190601 7.111634 3.797167 35 H 2.118325 4.257905 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603307 2.937506 37 H 4.826285 2.740810 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783467 6.917245 42 H 7.638275 10.049649 9.629615 13.945279 10.622947 43 H 6.510042 8.764532 8.659182 13.630705 9.868275 44 H 3.390478 5.145685 5.013295 9.889703 6.133423 45 H 2.544599 3.911652 3.527758 8.134147 4.477008 46 H 2.764362 4.799049 4.188162 8.566965 5.082367 47 H 2.690590 4.481882 4.391373 9.420237 5.574247 48 H 3.434104 5.704708 5.401272 10.236038 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038591 9.082113 9.040807 7.933341 6.720662 27 C 8.709881 9.620521 9.380325 8.159984 7.072488 28 C 10.092773 11.004223 10.740711 9.499054 8.435245 29 C 10.848342 11.859503 11.722822 10.536152 9.391063 30 C 10.325763 11.436392 11.462144 10.369948 9.136590 31 C 8.970656 10.104607 10.190681 9.150121 7.885584 32 H 7.840335 8.285840 8.018307 7.258219 6.753785 33 H 9.088062 10.046845 10.095850 9.184274 8.130655 34 H 5.124155 6.015096 5.859974 4.742200 3.554226 35 H 6.800225 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271426 5.282829 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265322 9.061305 8.689755 7.417620 6.431413 42 H 11.926116 12.926454 12.761292 11.554260 10.430796 43 H 11.052176 12.215058 12.324293 11.278358 10.012407 44 H 7.098541 8.256930 8.569985 7.791049 6.554319 45 H 5.418165 6.521663 6.823484 6.103208 4.910202 46 H 6.438659 7.423643 7.301235 6.143045 4.914274 47 H 6.771797 7.924897 8.077503 7.111222 5.801503 48 H 7.828306 8.929709 8.929457 7.816209 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645090 6.483807 7.257114 7.265010 33 H 3.118538 3.594329 4.004611 4.031081 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047799 4.094465 36 H 7.295126 8.312988 9.599297 10.021857 9.202086 37 H 8.338113 9.150167 10.519371 11.160727 10.513823 38 H 10.060617 10.644252 12.029919 12.855613 12.386474 39 H 8.159302 8.201748 9.487585 10.617648 10.592965 40 H 5.900365 6.136342 7.477014 8.482192 8.319616 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653672 4.738865 5.444912 5.226994 47 H 4.006636 4.726722 5.642014 5.964144 5.410572 48 H 2.663786 3.188629 3.929213 4.240286 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433458 4.937921 4.899522 0.000000 35 H 2.823114 7.116705 4.801455 3.496261 0.000000 36 H 7.842285 8.677258 8.558996 5.246695 5.201356 37 H 9.136143 8.297830 9.273455 5.652405 6.812378 38 H 11.039072 9.039940 10.892915 7.038706 8.940024 39 H 9.449549 7.313977 9.450722 5.027442 8.081439 40 H 7.127322 6.394720 7.532585 2.767151 5.623243 41 H 3.368335 5.285883 4.134765 3.165038 4.518033 42 H 3.389608 8.044755 4.798044 6.928784 6.055451 43 H 2.134963 8.059003 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706495 3.631944 2.574911 45 H 4.098063 4.579262 3.799995 2.544909 3.017905 46 H 4.248066 7.374728 6.209550 2.666750 3.061480 47 H 4.429977 8.567315 6.828814 3.905822 2.517677 48 H 3.069206 7.874693 5.717751 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310182 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297330 4.956762 4.300709 0.000000 40 H 4.757451 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816693 10.106690 7.357372 5.450545 42 H 11.084968 12.244073 13.927729 11.594697 9.501904 43 H 9.709101 11.156531 13.133657 11.554041 9.237551 44 H 6.037519 7.109293 9.066269 8.305763 6.107572 45 H 4.817798 5.517069 7.341619 6.676302 4.594743 46 H 5.810673 6.875701 8.450143 6.369289 4.032614 47 H 5.372556 6.960250 8.855921 7.529306 5.142400 48 H 6.701209 8.108446 9.920198 8.081951 5.695498 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492821 6.401569 6.062549 4.763050 4.394180 47 H 4.895077 6.879768 5.991000 4.921321 4.816774 48 H 3.550835 5.138577 4.553028 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433513571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= -0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000025 0.000014 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2868 882. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 2 cycles NFock= 2 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 0.000000082 -0.000001259 -0.000000818 2 9 -0.000000077 -0.000000325 -0.000000201 3 9 0.000000996 0.000001388 0.000000630 4 8 0.000000353 0.000000398 0.000000036 5 7 -0.000001081 0.000000329 0.000000327 6 7 -0.000000572 0.000000303 0.000001141 7 7 -0.000001254 0.000000488 0.000001330 8 7 0.000000339 -0.000000405 -0.000000569 9 7 -0.000000247 0.000000105 0.000000195 10 6 -0.000000915 0.000001140 0.000000756 11 6 -0.000000331 0.000000852 0.000000694 12 6 -0.000000569 -0.000000225 0.000000074 13 6 0.000000029 0.000000010 0.000000026 14 6 0.000000376 -0.000000353 -0.000000388 15 6 0.000000848 -0.000000224 -0.000000580 16 6 -0.000000255 -0.000000465 -0.000000659 17 6 -0.000000348 -0.000000986 -0.000000864 18 6 -0.000000322 -0.000000764 -0.000000128 19 6 -0.000000373 0.000000067 -0.000000058 20 6 -0.000000079 -0.000000501 -0.000000341 21 6 -0.000000462 -0.000000879 -0.000000289 22 6 -0.000000328 -0.000000675 -0.000000328 23 6 -0.000000147 -0.000000218 -0.000000020 24 6 0.000000115 0.000000047 0.000000204 25 6 0.000000289 -0.000000063 -0.000000105 26 6 0.000000273 0.000000329 0.000000144 27 6 0.000000644 0.000000725 0.000000244 28 6 0.000000752 0.000000990 0.000000313 29 6 0.000000667 0.000000737 0.000000321 30 6 0.000000447 0.000000297 0.000000020 31 6 0.000000182 0.000000140 -0.000000082 32 1 -0.000001231 0.000000934 0.000001331 33 1 -0.000000779 0.000000398 0.000000737 34 1 0.000000163 0.000000166 0.000000187 35 1 0.000000213 -0.000000543 -0.000000513 36 1 -0.000000342 -0.000001390 -0.000000933 37 1 -0.000000696 -0.000001119 -0.000000575 38 1 -0.000000723 -0.000000834 -0.000000358 39 1 0.000000298 0.000000443 0.000000154 40 1 0.000000371 0.000000137 -0.000000164 41 1 0.000000686 0.000000889 0.000000438 42 1 0.000000814 0.000000924 0.000000377 43 1 0.000000319 0.000000128 -0.000000024 44 1 -0.000000624 -0.000000251 0.000000060 45 1 -0.000000630 -0.000000315 0.000000181 46 1 0.000001044 0.000000011 -0.000000478 47 1 0.000001039 -0.000000511 -0.000000884 48 1 0.000001044 -0.000000068 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 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 0.000000396 RMS 0.000000064 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= 6.82D-12 DEPred=-2.04D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00201 0.00240 0.00318 0.00346 0.00767 Eigenvalues --- 0.00963 0.01079 0.01270 0.01433 0.01629 Eigenvalues --- 0.01803 0.01884 0.02033 0.02060 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02186 0.02190 Eigenvalues --- 0.02198 0.02212 0.02214 0.02224 0.02237 Eigenvalues --- 0.02246 0.02264 0.02271 0.02298 0.02370 Eigenvalues --- 0.02444 0.02491 0.02664 0.03198 0.04396 Eigenvalues --- 0.04764 0.04794 0.05130 0.05412 0.05547 Eigenvalues --- 0.05627 0.05979 0.06273 0.06631 0.07309 Eigenvalues --- 0.07404 0.08342 0.08456 0.09577 0.12635 Eigenvalues --- 0.15202 0.15498 0.15644 0.15914 0.15944 Eigenvalues --- 0.15991 0.15997 0.16001 0.16003 0.16007 Eigenvalues --- 0.16013 0.16030 0.16172 0.16659 0.18655 Eigenvalues --- 0.19039 0.19353 0.20471 0.21943 0.22153 Eigenvalues --- 0.22257 0.22958 0.23369 0.23470 0.23809 Eigenvalues --- 0.24084 0.24582 0.24768 0.24924 0.24969 Eigenvalues --- 0.25032 0.25279 0.25671 0.25818 0.26728 Eigenvalues --- 0.27231 0.28899 0.29283 0.30396 0.31397 Eigenvalues --- 0.31972 0.33580 0.34105 0.34413 0.34500 Eigenvalues --- 0.34556 0.34671 0.34812 0.34821 0.35348 Eigenvalues --- 0.35419 0.35453 0.35481 0.35503 0.35549 Eigenvalues --- 0.35667 0.35856 0.35967 0.36298 0.37018 Eigenvalues --- 0.39289 0.40304 0.40972 0.42099 0.42468 Eigenvalues --- 0.43006 0.43966 0.45536 0.45882 0.46459 Eigenvalues --- 0.46811 0.46887 0.47050 0.47351 0.47631 Eigenvalues --- 0.47869 0.48197 0.49329 0.51565 0.52935 Eigenvalues --- 0.53363 0.54018 0.54525 0.56282 0.59457 Eigenvalues --- 0.63925 0.67748 1.27071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.83242550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48596 0.51404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 -0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 0.00000 -0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 -0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 -0.00000 0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 0.00000 1.56385 A2 1.86224 -0.00000 -0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 -0.00000 0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 -0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 0.00000 -0.00000 0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 -0.00000 0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 -0.00000 0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 0.00000 -0.00000 0.00000 -0.00000 1.91292 A20 1.89695 0.00000 -0.00000 0.00000 0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 -0.00000 0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 -0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 -0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 0.00000 -0.00000 1.91142 A31 1.90451 0.00000 -0.00000 0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 0.00000 -0.00000 0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 -0.00000 0.00000 0.00000 1.92879 A35 1.93015 -0.00000 -0.00000 0.00000 0.00000 1.93015 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.842323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961293 7.972137 6.683887 2 9 0 -2.022715 10.800291 2.799960 3 9 0 2.363354 9.401665 -0.057879 4 8 0 1.083666 8.433643 4.451398 5 7 0 1.115809 11.188030 5.100697 6 7 0 2.092490 10.915196 5.989034 7 7 0 2.736830 12.567175 4.584379 8 7 0 -0.483745 7.382297 6.488686 9 7 0 3.757614 4.217052 11.984186 10 6 0 3.038577 11.766984 5.638114 11 6 0 1.518624 12.169514 4.271779 12 6 0 -0.113283 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348435 8.333694 4.370287 15 6 0 -1.349791 7.107171 3.450946 16 6 0 -1.467939 7.888969 5.800949 17 6 0 -2.181504 7.280195 8.044546 18 6 0 -0.860944 7.037299 7.767577 19 6 0 2.977497 4.699693 11.271014 20 6 0 0.126033 6.446915 8.681544 21 6 0 -0.110924 6.377381 10.061340 22 6 0 0.818099 5.803895 10.912875 23 6 0 2.015372 5.291669 10.394973 24 6 0 2.267393 5.364807 9.019366 25 6 0 1.329214 5.937609 8.175655 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172042 9.309951 1.960956 28 6 0 1.278444 9.746377 0.649445 29 6 0 0.303695 10.525242 0.045848 30 6 0 -0.815979 10.874533 0.793110 31 6 0 -0.919921 10.436970 2.102816 32 1 0 3.979985 11.816116 6.168294 33 1 0 0.898788 12.558098 3.475563 34 1 0 0.937435 8.020062 5.322184 35 1 0 -2.212721 8.960739 4.132444 36 1 0 -2.731549 7.071919 8.950875 37 1 0 -1.022451 6.792009 10.479763 38 1 0 0.628964 5.756685 11.979925 39 1 0 3.195444 4.970111 8.619779 40 1 0 1.519420 5.989349 7.109479 41 1 0 1.954075 8.706418 2.404509 42 1 0 0.422937 10.848261 -0.982150 43 1 0 -1.610939 11.481373 0.373717 44 1 0 -0.936743 11.089838 4.817265 45 1 0 -0.268733 10.108206 6.135431 46 1 0 -0.459640 6.501016 3.633319 47 1 0 -2.235860 6.493282 3.632626 48 1 0 -1.352900 7.413216 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895332 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643133 4.240033 4.786256 0.000000 5 N 5.428740 3.910763 5.599855 2.830065 0.000000 6 N 5.889409 5.207525 6.239335 3.088714 1.348142 7 N 7.615176 5.381385 5.631208 4.453843 2.190054 8 N 2.554263 5.259070 7.418985 2.777165 4.355306 9 N 9.345456 12.692567 13.184670 9.037286 10.146728 10 C 7.175858 5.882711 6.204434 4.042416 2.078711 11 C 6.595899 4.072113 5.207734 3.765392 1.346356 12 C 4.081859 3.015544 5.818298 2.420415 1.442326 13 C 4.030188 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840993 15 C 3.714433 3.809954 5.600357 2.946548 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248518 17 C 1.714132 6.318384 9.529201 4.990240 5.899974 18 C 2.541608 6.339325 8.787724 4.090027 5.314919 19 C 8.186565 11.574895 12.281268 8.002258 9.145338 20 C 3.981020 7.626404 9.492823 4.770565 6.023313 21 C 4.698409 8.714627 10.847440 6.093169 7.018205 22 C 6.072019 9.942514 11.648571 6.981173 7.928364 23 C 6.761972 10.214465 11.237227 6.787205 7.975315 24 C 6.292201 9.307553 9.934879 5.628970 7.112808 25 C 4.977261 7.986189 8.992231 4.490052 6.088336 26 C 5.254874 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681716 29 C 7.825729 3.615655 2.348484 4.938827 5.162394 30 C 6.908511 2.342898 3.605784 4.790581 4.731320 31 C 5.588274 1.354314 4.064524 3.680152 3.700754 32 H 7.951311 6.957728 6.870829 4.772579 3.120538 33 H 6.798867 3.475846 4.959157 4.242353 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180707 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227514 10.608648 6.054375 6.824104 37 H 4.422724 8.720449 11.371714 6.593320 7.268529 38 H 6.770982 10.804681 12.696564 8.003223 8.778400 39 H 7.117953 9.751435 9.779203 5.816447 7.441192 40 H 4.918269 7.366400 7.982929 3.637286 5.587879 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131602 43 H 7.345504 2.553446 4.506269 5.759951 5.464938 44 H 4.159704 2.309262 6.124345 3.357273 2.074354 45 H 3.480442 3.831554 6.766400 2.732968 2.038050 46 H 4.210515 4.649888 5.477956 2.605013 5.157842 47 H 3.467486 4.391935 6.575051 3.931239 5.952275 48 H 4.608111 3.475540 4.880063 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400911 6.393860 0.000000 9 N 9.142189 11.203735 7.629444 0.000000 10 C 1.320518 1.357098 5.688207 9.888938 0.000000 11 C 2.202635 1.319045 5.642836 11.302033 2.083065 12 C 2.424727 3.598270 3.370553 10.047374 3.463701 13 C 3.299931 4.399371 2.972980 10.018957 4.284465 14 C 4.596135 5.887069 2.477995 10.049375 5.713207 15 C 5.726451 6.913522 3.170740 10.356377 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947621 17 C 5.975398 8.007179 2.305106 7.757366 7.291874 18 C 5.188841 7.325043 1.377267 6.860369 6.489282 19 C 8.204574 10.327937 6.484383 1.161955 9.037692 20 C 5.575132 7.814128 2.460772 5.391485 6.785905 21 C 6.483091 8.741873 3.729975 4.830108 7.650627 22 C 7.210664 9.459035 4.874382 3.508066 8.265110 23 C 7.144389 9.338977 5.086785 2.591488 8.099651 24 C 6.326162 8.471339 4.247749 3.511162 7.281171 25 C 5.490016 7.670058 2.867021 4.833461 6.583513 26 C 4.052582 4.377410 4.430648 11.359815 4.677861 27 C 4.432769 4.465470 5.192092 11.536375 4.800256 28 C 5.526303 5.056432 6.541477 12.852863 5.662839 29 C 6.218786 5.539666 7.211679 13.937242 6.347829 30 C 5.954702 5.464542 6.689221 13.801449 6.255249 31 C 4.940244 4.905890 5.362567 12.578083 5.471469 32 H 2.099149 2.149024 6.299705 9.571825 1.081551 33 H 3.231344 2.146615 6.146480 12.253268 3.143435 34 H 3.187576 4.945545 1.946079 8.173039 4.307439 35 H 5.079535 6.140740 3.321553 10.945197 6.141513 36 H 6.842122 8.897600 3.348333 7.711063 8.143240 37 H 6.846180 9.068643 4.070300 5.634067 8.042629 38 H 8.040082 10.272292 5.833905 3.486967 9.063580 39 H 6.594039 8.614532 4.888418 3.493189 7.423773 40 H 5.084070 7.150246 2.517609 5.649187 6.152545 41 H 4.212680 4.502220 4.937283 10.732072 4.582512 42 H 7.168633 6.268574 8.285431 14.940512 7.177293 43 H 6.750387 6.149126 7.447539 14.710361 7.029470 44 H 3.252660 3.966346 4.092031 10.983484 4.115275 45 H 2.499607 4.181590 2.757101 9.226327 3.733251 46 H 5.616738 6.922443 2.988370 9.630094 6.632280 47 H 6.621223 7.907317 3.466602 10.528604 7.723574 48 H 6.082932 6.931982 4.178296 11.320464 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965323 2.520203 1.502949 2.479451 17 C 7.199316 4.781312 4.814829 3.912039 4.671493 18 C 6.650005 4.379668 4.270401 3.668769 4.344785 19 C 10.340011 8.969266 8.934649 8.918502 9.256070 20 C 7.357545 5.361035 5.284903 4.931626 5.474774 21 C 8.350044 6.404410 6.529795 6.143833 6.764961 22 C 9.225833 7.485390 7.597314 7.341608 7.879001 23 C 9.221985 7.678025 7.633456 7.540952 7.927160 24 C 8.330923 6.832279 6.601548 6.595638 6.864922 25 C 7.356138 5.632173 5.345032 5.233723 5.555881 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531400 3.620878 3.664963 28 C 4.364697 4.718062 3.806380 4.768735 4.660626 29 C 4.694483 5.077069 4.349244 5.121834 5.100188 30 C 4.385030 4.390930 3.847890 4.419906 4.641343 31 C 3.694944 3.108595 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211948 6.614540 7.613452 33 H 1.081274 2.862498 3.565364 4.867866 5.896551 34 H 4.319616 2.641006 1.922197 2.495931 3.092944 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120553 5.739815 5.874174 4.948421 5.670954 37 H 8.597307 6.555486 6.819610 6.309418 7.043489 38 H 10.066349 8.347886 8.559976 8.273915 8.859050 39 H 8.576026 7.290285 6.944096 7.072391 7.207151 40 H 6.800513 5.141266 4.625524 4.606921 4.781920 41 H 3.958453 3.814231 2.720998 3.861318 3.816824 42 H 5.527206 6.124726 5.433032 6.173280 6.065530 43 H 5.046047 5.072062 4.696866 5.094051 5.354548 44 H 2.737167 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037634 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539162 4.940817 3.761741 2.452864 2.422912 25 C 4.155852 3.760966 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552615 12.926352 9.551940 30 C 5.866608 8.207756 7.960501 12.739921 9.094976 31 C 4.524247 6.845508 6.606872 11.496176 7.764936 32 H 6.725867 7.877743 6.987802 8.813978 7.070904 33 H 5.727964 7.630207 7.210912 11.262531 8.065107 34 H 2.456059 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080444 2.213720 6.603311 2.937507 37 H 4.826291 2.740805 2.728041 4.582951 2.161410 38 H 6.864648 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880387 4.631825 2.673887 3.406765 40 H 3.774271 4.029574 2.682801 4.594298 2.149950 41 H 4.890215 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049649 9.629616 13.945275 10.622947 43 H 6.510043 8.764534 8.659183 13.630701 9.868274 44 H 3.390481 5.145693 5.013298 9.889697 6.133423 45 H 2.544600 3.911657 3.527759 8.134140 4.477007 46 H 2.764363 4.799048 4.188166 8.566975 5.082374 47 H 2.690589 4.481877 4.391374 9.420245 5.574250 48 H 3.434104 5.704706 5.401274 10.236045 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038601 9.082120 9.040804 7.933328 6.720648 27 C 8.709891 9.620528 9.380322 8.159970 7.072474 28 C 10.092782 11.004230 10.740708 9.499040 8.435232 29 C 10.848352 11.859510 11.722820 10.536139 9.391050 30 C 10.325772 11.436399 11.462142 10.369936 9.136578 31 C 8.970666 10.104614 10.190678 9.150108 7.885571 32 H 7.840356 8.285854 8.018287 7.258166 6.753735 33 H 9.088082 10.046858 10.095839 9.184240 8.130621 34 H 5.124164 6.015103 5.859971 4.742186 3.554209 35 H 6.800228 8.070055 8.399888 7.542159 6.167024 36 H 2.929709 4.249392 5.271429 5.282835 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265331 9.061312 8.689751 7.417606 6.431398 42 H 11.926125 12.926461 12.761289 11.554247 10.430784 43 H 11.052186 12.215066 12.324290 11.278346 10.012395 44 H 7.098560 8.256944 8.569981 7.791028 6.554297 45 H 5.418185 6.521677 6.823479 6.103184 4.910177 46 H 6.438661 7.423647 7.301244 6.143060 4.914290 47 H 6.771791 7.924893 8.077510 7.111238 5.801520 48 H 7.828307 8.929711 8.929464 7.816219 6.535085 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483813 7.257120 7.265015 33 H 3.118534 3.594323 4.004605 4.031077 3.601440 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295127 8.312989 9.599297 10.021858 9.202087 37 H 8.338133 9.150186 10.519390 11.160747 10.513843 38 H 10.060630 10.644265 12.029932 12.855626 12.386487 39 H 8.159280 8.201725 9.487563 10.617626 10.592944 40 H 5.900339 6.136315 7.476990 8.482169 8.319593 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320378 3.653670 4.738861 5.444908 5.226989 47 H 4.006636 4.726723 5.642015 5.964144 5.410571 48 H 2.663787 3.188632 3.929215 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937918 4.899517 0.000000 35 H 2.823115 7.116703 4.801455 3.496261 0.000000 36 H 7.842287 8.677260 8.559003 5.246696 5.201355 37 H 9.136164 8.297878 9.273497 5.652423 6.812385 38 H 11.039085 9.039973 10.892942 7.038718 8.940028 39 H 9.449528 7.313895 9.450668 5.027419 8.081432 40 H 7.127299 6.394640 7.532529 2.767115 5.623236 41 H 3.368335 5.285888 4.134758 3.165038 4.518034 42 H 3.389608 8.044761 4.798040 6.928784 6.055453 43 H 2.134963 8.059007 4.132737 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017902 46 H 4.248062 7.374730 6.209545 2.666755 3.061480 47 H 4.429976 8.567315 6.828812 3.905824 2.517678 48 H 3.069204 7.874698 5.717748 3.760574 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310166 0.000000 38 H 4.711479 2.459584 0.000000 39 H 6.297339 4.956762 4.300709 0.000000 40 H 4.757461 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816711 10.106703 7.357348 5.450517 42 H 11.084968 12.244092 13.927742 11.594675 9.501882 43 H 9.709103 11.156550 13.133670 11.554021 9.237530 44 H 6.037527 7.109329 9.066293 8.305729 6.107534 45 H 4.817803 5.517108 7.341642 6.676266 4.594698 46 H 5.810672 6.875699 8.450143 6.369309 4.032638 47 H 5.372550 6.960235 8.855912 7.529330 5.142429 48 H 6.701206 8.108445 9.920198 8.081964 5.695513 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492820 6.401565 6.062545 4.763050 4.394182 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550839 5.138576 4.553025 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435503853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000206 -0.000001133 -0.000000896 2 9 -0.000000031 -0.000000336 -0.000000262 3 9 0.000001055 0.000001376 0.000000576 4 8 0.000000223 0.000000329 0.000000220 5 7 -0.000000518 0.000000310 0.000000586 6 7 -0.000000953 0.000000515 0.000000624 7 7 -0.000000931 0.000001017 0.000000959 8 7 0.000000011 -0.000000449 -0.000000228 9 7 -0.000000204 0.000000077 0.000000235 10 6 -0.000001066 0.000000570 0.000001290 11 6 -0.000001055 0.000000375 0.000000856 12 6 -0.000000483 -0.000000048 0.000000199 13 6 0.000000154 0.000000133 -0.000000007 14 6 0.000000292 -0.000000374 -0.000000431 15 6 0.000000904 -0.000000226 -0.000000609 16 6 0.000000211 -0.000000580 -0.000000423 17 6 -0.000000123 -0.000001146 -0.000000757 18 6 0.000000005 -0.000000638 -0.000000602 19 6 -0.000000301 0.000000024 0.000000007 20 6 -0.000000147 -0.000000510 -0.000000419 21 6 -0.000000440 -0.000000760 -0.000000442 22 6 -0.000000401 -0.000000652 -0.000000257 23 6 -0.000000184 -0.000000200 -0.000000070 24 6 0.000000061 0.000000092 0.000000007 25 6 0.000000122 -0.000000099 -0.000000106 26 6 0.000000333 0.000000276 0.000000049 27 6 0.000000548 0.000000746 0.000000349 28 6 0.000000768 0.000000932 0.000000465 29 6 0.000000680 0.000000760 0.000000239 30 6 0.000000355 0.000000322 0.000000084 31 6 0.000000219 0.000000074 0.000000031 32 1 -0.000001077 0.000001013 0.000001325 33 1 -0.000000701 0.000000457 0.000000709 34 1 0.000000200 0.000000219 0.000000017 35 1 0.000000174 -0.000000571 -0.000000544 36 1 -0.000000409 -0.000001416 -0.000000898 37 1 -0.000000661 -0.000001093 -0.000000557 38 1 -0.000000703 -0.000000809 -0.000000326 39 1 0.000000284 0.000000409 0.000000180 40 1 0.000000349 0.000000112 -0.000000025 41 1 0.000000636 0.000000935 0.000000385 42 1 0.000000818 0.000000939 0.000000325 43 1 0.000000301 0.000000141 -0.000000050 44 1 -0.000000597 -0.000000305 0.000000077 45 1 -0.000000616 -0.000000252 0.000000016 46 1 0.000001023 0.000000029 -0.000000470 47 1 0.000001032 -0.000000509 -0.000000886 48 1 0.000001047 -0.000000078 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 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 0.000000203 RMS 0.000000035 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= -4.96D-11 DEPred=-1.84D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00264 0.00317 0.00359 0.00766 Eigenvalues --- 0.00970 0.01057 0.01281 0.01411 0.01628 Eigenvalues --- 0.01803 0.01884 0.02029 0.02062 0.02078 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02189 Eigenvalues --- 0.02196 0.02213 0.02214 0.02225 0.02237 Eigenvalues --- 0.02247 0.02264 0.02271 0.02298 0.02368 Eigenvalues --- 0.02447 0.02491 0.02665 0.03196 0.04391 Eigenvalues --- 0.04746 0.04877 0.05121 0.05376 0.05541 Eigenvalues --- 0.05624 0.05977 0.06257 0.06592 0.07279 Eigenvalues --- 0.07388 0.08326 0.08469 0.09552 0.12609 Eigenvalues --- 0.14931 0.15532 0.15636 0.15912 0.15947 Eigenvalues --- 0.15997 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16031 0.16159 0.16628 0.18644 Eigenvalues --- 0.19073 0.19332 0.20560 0.21947 0.22161 Eigenvalues --- 0.22261 0.22964 0.23359 0.23462 0.23797 Eigenvalues --- 0.24089 0.24616 0.24720 0.24934 0.24969 Eigenvalues --- 0.25027 0.25269 0.25653 0.25813 0.26701 Eigenvalues --- 0.27133 0.28913 0.29263 0.30383 0.31400 Eigenvalues --- 0.31831 0.33643 0.34096 0.34416 0.34513 Eigenvalues --- 0.34554 0.34689 0.34704 0.34817 0.35348 Eigenvalues --- 0.35420 0.35454 0.35456 0.35496 0.35541 Eigenvalues --- 0.35666 0.35836 0.35966 0.36259 0.36907 Eigenvalues --- 0.39127 0.40291 0.40997 0.42097 0.42430 Eigenvalues --- 0.43071 0.43927 0.45538 0.45859 0.46737 Eigenvalues --- 0.46812 0.46872 0.47014 0.47362 0.47817 Eigenvalues --- 0.47868 0.48188 0.49316 0.51688 0.52611 Eigenvalues --- 0.53167 0.53931 0.54491 0.56326 0.59535 Eigenvalues --- 0.63989 0.67733 1.27003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.34882174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28375573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -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 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.852902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972143 6.683887 2 9 0 -2.022718 10.800284 2.799956 3 9 0 2.363362 9.401677 -0.057875 4 8 0 1.083669 8.433647 4.451400 5 7 0 1.115800 11.188035 5.100699 6 7 0 2.092483 10.915203 5.989034 7 7 0 2.736814 12.567190 4.584385 8 7 0 -0.483742 7.382291 6.488683 9 7 0 3.757607 4.217036 11.984184 10 6 0 3.038565 11.766997 5.638118 11 6 0 1.518609 12.169523 4.271784 12 6 0 -0.113288 10.433297 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348431 8.333689 4.370284 15 6 0 -1.349780 7.107165 3.450945 16 6 0 -1.467936 7.888966 5.800946 17 6 0 -2.181498 7.280201 8.044547 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977492 4.699680 11.271012 20 6 0 0.126035 6.446913 8.681543 21 6 0 -0.110906 6.377415 10.061343 22 6 0 0.818115 5.803925 10.912878 23 6 0 2.015369 5.291660 10.394971 24 6 0 2.267374 5.364763 9.019360 25 6 0 1.329198 5.937569 8.175649 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172047 9.309957 1.960958 28 6 0 1.278449 9.746384 0.649447 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979973 11.816133 6.168296 33 1 0 0.898771 12.558106 3.475569 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212720 8.960731 4.132439 36 1 0 -2.731543 7.071928 8.950878 37 1 0 -1.022417 6.792075 10.479768 38 1 0 0.628993 5.756743 11.979932 39 1 0 3.195411 4.970037 8.619769 40 1 0 1.519391 5.989283 7.109469 41 1 0 1.954081 8.706427 2.404512 42 1 0 0.422941 10.848265 -0.982149 43 1 0 -1.610941 11.481367 0.373715 44 1 0 -0.936751 11.089833 4.817265 45 1 0 -0.268737 10.108205 6.135431 46 1 0 -0.459627 6.501013 3.633321 47 1 0 -2.235847 6.493273 3.632623 48 1 0 -1.352886 7.413209 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895326 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428729 3.910762 5.599854 2.830066 0.000000 6 N 5.889399 5.207524 6.239331 3.088713 1.348142 7 N 7.615165 5.381383 5.631209 4.453847 2.190053 8 N 2.554264 5.259071 7.418985 2.777166 4.355310 9 N 9.345454 12.692570 13.184673 9.037289 10.146740 10 C 7.175848 5.882710 6.204431 4.042418 2.078711 11 C 6.595887 4.072111 5.207737 3.765396 1.346356 12 C 4.081849 3.015544 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714440 3.809955 5.600359 2.946547 5.045223 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318380 9.529200 4.990237 5.899965 18 C 2.541608 6.339323 8.787723 4.090026 5.314917 19 C 8.186564 11.574897 12.281270 8.002261 9.145349 20 C 3.981020 7.626404 9.492823 4.770565 6.023314 21 C 4.698409 8.714616 10.847430 6.093157 7.018181 22 C 6.072019 9.942506 11.648563 6.981164 7.928347 23 C 6.761970 10.214466 11.237229 6.787207 7.975323 24 C 6.292199 9.307564 9.934892 5.628984 7.112842 25 C 4.977259 7.986201 8.992244 4.490069 6.088370 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162393 30 C 6.908508 2.342898 3.605784 4.790582 4.731320 31 C 5.588270 1.354314 4.064524 3.680152 3.700753 32 H 7.951301 6.957727 6.870825 4.772580 3.120538 33 H 6.798854 3.475844 4.959163 4.242358 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180709 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227510 10.608647 6.054372 6.824094 37 H 4.422725 8.720427 11.371695 6.593298 7.268482 38 H 6.770982 10.804667 12.696549 8.003208 8.778369 39 H 7.117950 9.751455 9.779225 5.816472 7.441246 40 H 4.918265 7.366421 7.982953 3.637321 5.587940 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131601 43 H 7.345500 2.553446 4.506269 5.759951 5.464937 44 H 4.159690 2.309263 6.124345 3.357273 2.074354 45 H 3.480430 3.831555 6.766399 2.732967 2.038050 46 H 4.210521 4.649890 5.477960 2.605013 5.157843 47 H 3.467497 4.391936 6.575052 3.931239 5.952275 48 H 4.608117 3.475542 4.880063 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400915 6.393865 0.000000 9 N 9.142204 11.203755 7.629444 0.000000 10 C 1.320518 1.357098 5.688212 9.888958 0.000000 11 C 2.202635 1.319045 5.642841 11.302048 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463701 13 C 3.299931 4.399372 2.972981 10.018960 4.284465 14 C 4.596135 5.887070 2.477994 10.049374 5.713207 15 C 5.726450 6.913524 3.170736 10.356371 6.764269 16 C 4.676545 6.406694 1.303203 8.889420 5.947620 17 C 5.975390 8.007170 2.305106 7.757364 7.291866 18 C 5.188839 7.325041 1.377267 6.860368 6.489281 19 C 8.204588 10.327954 6.484382 1.161955 9.037710 20 C 5.575136 7.814132 2.460772 5.391484 6.785909 21 C 6.483066 8.741847 3.729971 4.830108 7.650600 22 C 7.210646 9.459016 4.874379 3.508066 8.265091 23 C 7.144401 9.338990 5.086785 2.591488 8.099665 24 C 6.326203 8.471384 4.247751 3.511161 7.281218 25 C 5.490057 7.670100 2.867024 4.833461 6.583558 26 C 4.052580 4.377411 4.430649 11.359818 4.677860 27 C 4.432766 4.465471 5.192092 11.536378 4.800254 28 C 5.526299 5.056433 6.541477 12.852866 5.662837 29 C 6.218783 5.539666 7.211680 13.937246 6.347827 30 C 5.954700 5.464541 6.689222 13.801452 6.255247 31 C 4.940242 4.905890 5.362568 12.578087 5.471468 32 H 2.099149 2.149025 6.299711 9.571848 1.081551 33 H 3.231344 2.146615 6.146484 12.253282 3.143435 34 H 3.187578 4.945550 1.946080 8.173042 4.307443 35 H 5.079535 6.140740 3.321554 10.945197 6.141514 36 H 6.842112 8.897589 3.348333 7.711058 8.143230 37 H 6.846129 9.068590 4.070293 5.634068 8.042575 38 H 8.040048 10.272255 5.833901 3.486967 9.063543 39 H 6.594105 8.614603 4.888422 3.493188 7.423848 40 H 5.084142 7.150318 2.517616 5.649187 6.152622 41 H 4.212677 4.502223 4.937283 10.732076 4.582510 42 H 7.168630 6.268573 8.285431 14.940515 7.177290 43 H 6.750385 6.149124 7.447539 14.710364 7.029468 44 H 3.252660 3.966345 4.092032 10.983491 4.115275 45 H 2.499608 4.181589 2.757104 9.226333 3.733251 46 H 5.616737 6.922447 2.988365 9.630085 6.632281 47 H 6.621223 7.907318 3.466598 10.528596 7.723574 48 H 6.082930 6.931983 4.178292 11.320457 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199307 4.781303 4.814825 3.912039 4.671497 18 C 6.650003 4.379665 4.270399 3.668768 4.344784 19 C 10.340024 8.969272 8.934652 8.918502 9.256063 20 C 7.357548 5.361035 5.284902 4.931625 5.474771 21 C 8.350020 6.404390 6.529783 6.143828 6.764962 22 C 9.225815 7.485376 7.597305 7.341605 7.879000 23 C 9.221995 7.678030 7.633458 7.540951 7.927155 24 C 8.330960 6.832302 6.601562 6.595640 6.864912 25 C 7.356174 5.632198 5.345047 5.233726 5.555871 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620878 3.664964 28 C 4.364700 4.718062 3.806380 4.768735 4.660628 29 C 4.694484 5.077069 4.349244 5.121834 5.100190 30 C 4.385030 4.390930 3.847890 4.419906 4.641345 31 C 3.694944 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867867 5.896554 34 H 4.319620 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120541 5.739806 5.874170 4.948421 5.670958 37 H 8.597258 6.555448 6.819587 6.309410 7.043494 38 H 10.066316 8.347861 8.559961 8.273910 8.859052 39 H 8.576086 7.290322 6.944118 7.072395 7.207137 40 H 6.800576 5.141311 4.625553 4.606927 4.781903 41 H 3.958456 3.814230 2.720998 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065532 43 H 5.046046 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037637 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544733 7.379527 28 C 6.126220 8.528822 7.910997 11.881650 8.759516 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866608 8.207753 7.960500 12.739924 9.094976 31 C 4.524246 6.845504 6.606870 11.496179 7.764935 32 H 6.725868 7.877736 6.987802 8.813999 7.070910 33 H 5.727962 7.630197 7.210909 11.262543 8.065108 34 H 2.456059 4.205523 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783466 6.917244 42 H 7.638275 10.049648 9.629615 13.945278 10.622946 43 H 6.510042 8.764531 8.659181 13.630704 9.868274 44 H 3.390478 5.145682 5.013293 9.889702 6.133422 45 H 2.544598 3.911647 3.527755 8.134146 4.477007 46 H 2.764362 4.799051 4.188164 8.566966 5.082369 47 H 2.690590 4.481885 4.391374 9.420237 5.574248 48 H 3.434104 5.704710 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038590 9.082112 9.040806 7.933341 6.720661 27 C 8.709880 9.620519 9.380324 8.159984 7.072487 28 C 10.092772 11.004222 10.740710 9.499053 8.435245 29 C 10.848341 11.859502 11.722821 10.536151 9.391063 30 C 10.325762 11.436391 11.462143 10.369948 9.136590 31 C 8.970654 10.104606 10.190680 9.150120 7.885584 32 H 7.840329 8.285834 8.018304 7.258219 6.753783 33 H 9.088059 10.046842 10.095848 9.184273 8.130654 34 H 5.124153 6.015095 5.859973 4.742200 3.554225 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271426 5.282828 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265321 9.061303 8.689754 7.417619 6.431413 42 H 11.926115 12.926453 12.761291 11.554259 10.430795 43 H 11.052175 12.215057 12.324292 11.278358 10.012407 44 H 7.098540 8.256929 8.569984 7.791049 6.554319 45 H 5.418163 6.521662 6.823483 6.103208 4.910202 46 H 6.438661 7.423645 7.301236 6.143046 4.914276 47 H 6.771798 7.924898 8.077504 7.111222 5.801503 48 H 7.828307 8.929710 8.929458 7.816210 6.535076 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257117 7.265013 33 H 3.118538 3.594329 4.004610 4.031081 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295124 8.312987 9.599296 10.021856 9.202085 37 H 8.338112 9.150165 10.519370 11.160726 10.513821 38 H 10.060616 10.644251 12.029917 12.855612 12.386473 39 H 8.159302 8.201748 9.487585 10.617647 10.592965 40 H 5.900365 6.136342 7.477014 8.482192 8.319616 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653673 4.738865 5.444911 5.226993 47 H 4.006636 4.726723 5.642016 5.964146 5.410572 48 H 2.663787 3.188632 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113090 4.158739 0.000000 34 H 4.433457 4.937922 4.899522 0.000000 35 H 2.823114 7.116704 4.801454 3.496261 0.000000 36 H 7.842284 8.677251 8.558991 5.246694 5.201356 37 H 9.136142 8.297823 9.273451 5.652403 6.812377 38 H 11.039070 9.039933 10.892911 7.038705 8.940023 39 H 9.449549 7.313979 9.450722 5.027442 8.081438 40 H 7.127322 6.394721 7.532585 2.767151 5.623243 41 H 3.368335 5.285885 4.134764 3.165038 4.518034 42 H 3.389608 8.044757 4.798044 6.928784 6.055452 43 H 2.134963 8.059005 4.132738 6.554556 4.565496 44 H 2.791909 5.150434 2.706495 3.631944 2.574910 45 H 4.098063 4.579261 3.799994 2.544909 3.017904 46 H 4.248064 7.374731 6.209550 2.666752 3.061480 47 H 4.429977 8.567316 6.828814 3.905822 2.517677 48 H 3.069206 7.874696 5.717752 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310181 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297330 4.956762 4.300709 0.000000 40 H 4.757451 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816691 10.106688 7.357372 5.450545 42 H 11.084967 12.244071 13.927727 11.594696 9.501904 43 H 9.709100 11.156529 13.133655 11.554041 9.237551 44 H 6.037515 7.109291 9.066268 8.305764 6.107573 45 H 4.817793 5.517066 7.341616 6.676303 4.594744 46 H 5.810676 6.875703 8.450145 6.369290 4.032615 47 H 5.372559 6.960251 8.855922 7.529306 5.142400 48 H 6.701210 8.108447 9.920199 8.081952 5.695499 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062548 4.763050 4.394181 47 H 4.895080 6.879769 5.991000 4.921320 4.816773 48 H 3.550838 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434791181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1615 1401. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000112 -0.000001163 -0.000000817 2 9 -0.000000059 -0.000000329 -0.000000224 3 9 0.000001032 0.000001376 0.000000599 4 8 0.000000306 0.000000394 0.000000123 5 7 -0.000000796 0.000000275 0.000000619 6 7 -0.000000830 0.000000448 0.000000734 7 7 -0.000000939 0.000000800 0.000001220 8 7 0.000000066 -0.000000335 -0.000000448 9 7 -0.000000268 0.000000124 0.000000174 10 6 -0.000000988 0.000000872 0.000001007 11 6 -0.000000758 0.000000473 0.000000779 12 6 -0.000000447 -0.000000071 0.000000137 13 6 0.000000027 0.000000019 -0.000000007 14 6 0.000000328 -0.000000333 -0.000000432 15 6 0.000000861 -0.000000199 -0.000000583 16 6 0.000000160 -0.000000616 -0.000000513 17 6 -0.000000300 -0.000001105 -0.000000738 18 6 -0.000000096 -0.000000702 -0.000000447 19 6 -0.000000139 -0.000000084 0.000000157 20 6 -0.000000141 -0.000000522 -0.000000309 21 6 -0.000000451 -0.000000786 -0.000000413 22 6 -0.000000580 -0.000000585 -0.000000272 23 6 -0.000000155 -0.000000213 -0.000000034 24 6 0.000000138 0.000000088 -0.000000032 25 6 0.000000102 -0.000000040 -0.000000168 26 6 0.000000305 0.000000305 0.000000109 27 6 0.000000589 0.000000734 0.000000313 28 6 0.000000740 0.000000983 0.000000356 29 6 0.000000688 0.000000741 0.000000277 30 6 0.000000400 0.000000306 0.000000080 31 6 0.000000214 0.000000115 -0.000000056 32 1 -0.000001184 0.000000981 0.000001301 33 1 -0.000000754 0.000000465 0.000000676 34 1 0.000000178 0.000000173 0.000000103 35 1 0.000000186 -0.000000570 -0.000000530 36 1 -0.000000388 -0.000001392 -0.000000937 37 1 -0.000000649 -0.000001140 -0.000000557 38 1 -0.000000707 -0.000000843 -0.000000298 39 1 0.000000360 0.000000406 0.000000158 40 1 0.000000392 0.000000127 -0.000000089 41 1 0.000000674 0.000000900 0.000000414 42 1 0.000000815 0.000000928 0.000000357 43 1 0.000000312 0.000000133 -0.000000037 44 1 -0.000000633 -0.000000283 0.000000065 45 1 -0.000000636 -0.000000288 0.000000098 46 1 0.000001045 0.000000017 -0.000000467 47 1 0.000001045 -0.000000508 -0.000000889 48 1 0.000001048 -0.000000078 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001392 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 0.000000111 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 32 DE= -2.05D-11 DEPred=-5.85D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00227 0.00240 0.00318 0.00348 0.00766 Eigenvalues --- 0.00966 0.01065 0.01271 0.01429 0.01629 Eigenvalues --- 0.01803 0.01885 0.02031 0.02061 0.02078 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02191 Eigenvalues --- 0.02197 0.02212 0.02214 0.02225 0.02237 Eigenvalues --- 0.02246 0.02263 0.02271 0.02298 0.02370 Eigenvalues --- 0.02441 0.02491 0.02665 0.03199 0.04388 Eigenvalues --- 0.04752 0.04826 0.05124 0.05393 0.05545 Eigenvalues --- 0.05624 0.05978 0.06281 0.06613 0.07290 Eigenvalues --- 0.07405 0.08335 0.08465 0.09556 0.12631 Eigenvalues --- 0.15163 0.15518 0.15673 0.15917 0.15947 Eigenvalues --- 0.15997 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16012 0.16034 0.16173 0.16634 0.18656 Eigenvalues --- 0.19057 0.19337 0.20482 0.21937 0.22149 Eigenvalues --- 0.22241 0.22954 0.23380 0.23457 0.23802 Eigenvalues --- 0.24090 0.24611 0.24724 0.24933 0.24972 Eigenvalues --- 0.25033 0.25275 0.25711 0.25823 0.26716 Eigenvalues --- 0.27198 0.28923 0.29281 0.30380 0.31380 Eigenvalues --- 0.31879 0.33668 0.34084 0.34414 0.34510 Eigenvalues --- 0.34560 0.34688 0.34705 0.34818 0.35343 Eigenvalues --- 0.35419 0.35454 0.35472 0.35496 0.35540 Eigenvalues --- 0.35666 0.35849 0.35966 0.36281 0.36977 Eigenvalues --- 0.39210 0.40357 0.41086 0.42130 0.42451 Eigenvalues --- 0.43041 0.43964 0.45534 0.45890 0.46595 Eigenvalues --- 0.46809 0.46884 0.47028 0.47267 0.47759 Eigenvalues --- 0.47887 0.48197 0.49365 0.51662 0.52670 Eigenvalues --- 0.53193 0.53931 0.54501 0.56289 0.59496 Eigenvalues --- 0.64029 0.67738 1.27014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.72153201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26755061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.235378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972130 6.683885 2 9 0 -2.022713 10.800297 2.799963 3 9 0 2.363346 9.401658 -0.057884 4 8 0 1.083664 8.433641 4.451397 5 7 0 1.115816 11.188025 5.100696 6 7 0 2.092495 10.915190 5.989036 7 7 0 2.736845 12.567162 4.584378 8 7 0 -0.483746 7.382301 6.488688 9 7 0 3.757620 4.217068 11.984189 10 6 0 3.038585 11.766972 5.638116 11 6 0 1.518637 12.169505 4.271776 12 6 0 -0.113279 10.433299 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348437 8.333698 4.370289 15 6 0 -1.349798 7.107176 3.450946 16 6 0 -1.467940 7.888971 5.800950 17 6 0 -2.181508 7.280186 8.044544 18 6 0 -0.860946 7.037298 7.767577 19 6 0 2.977501 4.699705 11.271016 20 6 0 0.126032 6.446916 8.681545 21 6 0 -0.110936 6.377360 10.061338 22 6 0 0.818089 5.803877 10.912873 23 6 0 2.015374 5.291677 10.394974 24 6 0 2.267406 5.364836 9.019371 25 6 0 1.329225 5.937634 8.175659 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172038 9.309948 1.960953 28 6 0 1.278438 9.746373 0.649442 29 6 0 0.303691 10.525241 0.045847 30 6 0 -0.815981 10.874535 0.793111 31 6 0 -0.919922 10.436972 2.102817 32 1 0 3.979993 11.816102 6.168296 33 1 0 0.898804 12.558089 3.475558 34 1 0 0.937433 8.020061 5.322183 35 1 0 -2.212723 8.960746 4.132448 36 1 0 -2.731555 7.071906 8.950870 37 1 0 -1.022473 6.791967 10.479759 38 1 0 0.628944 5.756650 11.979921 39 1 0 3.195466 4.970161 8.619786 40 1 0 1.519439 5.989391 7.109486 41 1 0 1.954069 8.706412 2.404505 42 1 0 0.422932 10.848259 -0.982152 43 1 0 -1.610940 11.481377 0.373719 44 1 0 -0.936737 11.089842 4.817266 45 1 0 -0.268729 10.108208 6.135431 46 1 0 -0.459648 6.501019 3.633316 47 1 0 -2.235868 6.493288 3.632628 48 1 0 -1.352910 7.413222 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895337 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786257 0.000000 5 N 5.428750 3.910764 5.599856 2.830063 0.000000 6 N 5.889416 5.207526 6.239341 3.088715 1.348142 7 N 7.615187 5.381388 5.631209 4.453840 2.190054 8 N 2.554263 5.259069 7.418984 2.777164 4.355302 9 N 9.345456 12.692564 13.184668 9.037283 10.146716 10 C 7.175866 5.882714 6.204440 4.042415 2.078711 11 C 6.595910 4.072116 5.207732 3.765388 1.346356 12 C 4.081870 3.015544 5.818299 2.420415 1.442326 13 C 4.030192 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714427 3.809953 5.600355 2.946549 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248519 17 C 1.714132 6.318389 9.529201 4.990242 5.899983 18 C 2.541608 6.339326 8.787724 4.090028 5.314921 19 C 8.186566 11.574892 12.281267 8.002256 9.145328 20 C 3.981020 7.626405 9.492823 4.770565 6.023311 21 C 4.698408 8.714633 10.847447 6.093176 7.018218 22 C 6.072019 9.942519 11.648577 6.981179 7.928372 23 C 6.761972 10.214463 11.237227 6.787204 7.975306 24 C 6.292202 9.307545 9.934872 5.628960 7.112784 25 C 4.977262 7.986181 8.992224 4.490042 6.088312 26 C 5.254877 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681717 29 C 7.825731 3.615655 2.348485 4.938827 5.162396 30 C 6.908514 2.342898 3.605784 4.790582 4.731322 31 C 5.588277 1.354314 4.064524 3.680152 3.700755 32 H 7.951318 6.957730 6.870837 4.772579 3.120538 33 H 6.798880 3.475849 4.959149 4.242347 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180704 35 H 2.836822 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227519 10.608648 6.054377 6.824115 37 H 4.422723 8.720462 11.371727 6.593334 7.268557 38 H 6.770981 10.804689 12.696573 8.003232 8.778418 39 H 7.117954 9.751422 9.779190 5.816432 7.441155 40 H 4.918270 7.366387 7.982915 3.637265 5.587839 41 H 6.558436 4.511712 2.591184 2.240932 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345507 2.553446 4.506269 5.759951 5.464940 44 H 4.159716 2.309263 6.124345 3.357273 2.074355 45 H 3.480453 3.831553 6.766401 2.732967 2.038050 46 H 4.210509 4.649887 5.477952 2.605014 5.157841 47 H 3.467476 4.391935 6.575049 3.931239 5.952274 48 H 4.608105 3.475537 4.880061 3.343435 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400905 6.393855 0.000000 9 N 9.142174 11.203716 7.629444 0.000000 10 C 1.320518 1.357098 5.688201 9.888919 0.000000 11 C 2.202635 1.319045 5.642832 11.302018 2.083065 12 C 2.424726 3.598270 3.370552 10.047367 3.463700 13 C 3.299933 4.399370 2.972979 10.018954 4.284465 14 C 4.596134 5.887069 2.477996 10.049375 5.713206 15 C 5.726452 6.913520 3.170744 10.356383 6.764268 16 C 4.676545 6.406695 1.303203 8.889421 5.947620 17 C 5.975405 8.007188 2.305106 7.757366 7.291881 18 C 5.188841 7.325043 1.377267 6.860369 6.489281 19 C 8.204560 10.327920 6.484382 1.161955 9.037675 20 C 5.575128 7.814124 2.460772 5.391485 6.785899 21 C 6.483105 8.741887 3.729976 4.830108 7.650640 22 C 7.210672 9.459043 4.874383 3.508066 8.265118 23 C 7.144378 9.338964 5.086785 2.591488 8.099637 24 C 6.326132 8.471307 4.247747 3.511162 7.281137 25 C 5.489987 7.670028 2.867019 4.833461 6.583481 26 C 4.052585 4.377410 4.430648 11.359813 4.677864 27 C 4.432774 4.465470 5.192092 11.536373 4.800260 28 C 5.526308 5.056434 6.541477 12.852861 5.662845 29 C 6.218791 5.539669 7.211679 13.937240 6.347835 30 C 5.954706 5.464546 6.689221 13.801447 6.255254 31 C 4.940247 4.905893 5.362567 12.578081 5.471473 32 H 2.099149 2.149025 6.299698 9.571801 1.081551 33 H 3.231344 2.146615 6.146477 12.253255 3.143435 34 H 3.187574 4.945540 1.946078 8.173037 4.307435 35 H 5.079534 6.140741 3.321553 10.945195 6.141513 36 H 6.842131 8.897612 3.348334 7.711065 8.143250 37 H 6.846209 9.068675 4.070303 5.634067 8.042660 38 H 8.040101 10.272311 5.833906 3.486968 9.063600 39 H 6.593995 8.614481 4.888415 3.493189 7.423720 40 H 5.084023 7.150197 2.517605 5.649187 6.152494 41 H 4.212686 4.502219 4.937282 10.732071 4.582515 42 H 7.168638 6.268578 8.285431 14.940509 7.177299 43 H 6.750391 6.149130 7.447539 14.710358 7.029475 44 H 3.252659 3.966347 4.092030 10.983478 4.115275 45 H 2.499605 4.181590 2.757098 9.226320 3.733249 46 H 5.616739 6.922440 2.988375 9.630102 6.632279 47 H 6.621223 7.907316 3.466606 10.528611 7.723573 48 H 6.082934 6.931981 4.178299 11.320471 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438841 2.965326 2.520204 1.502949 2.479451 17 C 7.199326 4.781320 4.814832 3.912039 4.671490 18 C 6.650007 4.379671 4.270402 3.668769 4.344785 19 C 10.339998 8.969261 8.934647 8.918503 9.256075 20 C 7.357543 5.361035 5.284903 4.931626 5.474777 21 C 8.350058 6.404422 6.529802 6.143835 6.764961 22 C 9.225841 7.485398 7.597319 7.341610 7.879002 23 C 9.221975 7.678021 7.633455 7.540952 7.927165 24 C 8.330896 6.832263 6.601540 6.595637 6.864930 25 C 7.356113 5.632157 5.345023 5.233722 5.555890 26 C 3.298952 2.513351 1.523503 2.534425 2.996704 27 C 3.692845 3.577505 2.531400 3.620877 3.664961 28 C 4.364696 4.718063 3.806380 4.768734 4.660624 29 C 4.694483 5.077069 4.349244 5.121833 5.100185 30 C 4.385031 4.390930 3.847890 4.419906 4.641341 31 C 3.694945 3.108596 2.562016 3.122309 3.617981 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862499 3.565361 4.867866 5.896548 34 H 4.319611 2.641006 1.922197 2.495932 3.092946 35 H 4.923271 2.742590 2.168246 1.093959 2.155181 36 H 8.120565 5.739825 5.874177 4.948420 5.670949 37 H 8.597337 6.555510 6.819624 6.309422 7.043487 38 H 10.066368 8.347900 8.559985 8.273918 8.859049 39 H 8.575985 7.290260 6.944081 7.072388 7.207161 40 H 6.800471 5.141238 4.625506 4.606918 4.781932 41 H 3.958449 3.814232 2.720999 3.861317 3.816823 42 H 5.527207 6.124727 5.433032 6.173280 6.065528 43 H 5.046050 5.072062 4.696866 5.094051 5.354545 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725873 4.169096 46 H 6.037631 4.212891 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172276 1.093154 48 H 5.862117 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028171 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155850 3.760968 2.484479 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237146 6.558570 10.544729 7.379528 28 C 6.126220 8.528824 7.910999 11.881646 8.759517 29 C 6.573416 8.982524 8.552615 12.926351 9.551941 30 C 5.866609 8.207758 7.960502 12.739919 9.094977 31 C 4.524248 6.845511 6.606873 11.496174 7.764936 32 H 6.725866 7.877749 6.987800 8.813958 7.070897 33 H 5.727966 7.630218 7.210914 11.262520 8.065105 34 H 2.456059 4.205527 3.190602 7.111628 3.797166 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826294 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880389 4.631824 2.673888 3.406765 40 H 3.774269 4.029577 2.682802 4.594298 2.149950 41 H 4.890214 7.137728 6.282738 9.783462 6.917245 42 H 7.638275 10.049651 9.629617 13.945274 10.622947 43 H 6.510043 8.764537 8.659184 13.630699 9.868275 44 H 3.390485 5.145703 5.013302 9.889692 6.133424 45 H 2.544602 3.911668 3.527763 8.134135 4.477007 46 H 2.764363 4.799045 4.188168 8.566983 5.082378 47 H 2.690588 4.481871 4.391373 9.420251 5.574252 48 H 3.434104 5.704703 5.401275 10.236051 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038608 9.082126 9.040803 7.933320 6.720640 27 C 8.709898 9.620534 9.380321 8.159963 7.072466 28 C 10.092789 11.004236 10.740707 9.499033 8.435225 29 C 10.848358 11.859516 11.722819 10.536132 9.391043 30 C 10.325779 11.436404 11.462141 10.369928 9.136571 31 C 8.970672 10.104619 10.190677 9.150100 7.885564 32 H 7.840368 8.285861 8.018270 7.258127 6.753700 33 H 9.088095 10.046867 10.095831 9.184216 8.130599 34 H 5.124172 6.015108 5.859970 4.742177 3.554199 35 H 6.800230 8.070056 8.399887 7.542157 6.167021 36 H 2.929706 4.249391 5.271431 5.282839 4.286894 37 H 1.085299 2.133442 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265338 9.061318 8.689751 7.417598 6.431390 42 H 11.926131 12.926467 12.761288 11.554240 10.430777 43 H 11.052193 12.215070 12.324289 11.278339 10.012389 44 H 7.098572 8.256952 8.569977 7.791014 6.554283 45 H 5.418198 6.521686 6.823475 6.103168 4.910160 46 H 6.438662 7.423649 7.301251 6.143071 4.914301 47 H 6.771787 7.924892 8.077516 7.111250 5.801532 48 H 7.828308 8.929713 8.929470 7.816227 6.535092 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654295 5.645100 6.483821 7.257127 7.265021 33 H 3.118530 3.594316 4.004598 4.031073 3.601440 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295130 8.312990 9.599299 10.021860 9.202090 37 H 8.338147 9.150199 10.519403 11.160759 10.513855 38 H 10.060639 10.644275 12.029941 12.855635 12.386496 39 H 8.159266 8.201711 9.487549 10.617613 10.592932 40 H 5.900323 6.136299 7.476975 8.482155 8.319580 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320376 3.653666 4.738858 5.444904 5.226986 47 H 4.006635 4.726721 5.642013 5.964142 5.410569 48 H 2.663786 3.188631 3.929213 4.240282 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113088 4.158739 0.000000 34 H 4.433457 4.937915 4.899512 0.000000 35 H 2.823115 7.116703 4.801457 3.496261 0.000000 36 H 7.842291 8.677269 8.559016 5.246699 5.201355 37 H 9.136177 8.297909 9.273526 5.652436 6.812389 38 H 11.039093 9.039992 10.892960 7.038726 8.940030 39 H 9.449515 7.313836 9.450630 5.027404 8.081428 40 H 7.127285 6.394585 7.532491 2.767093 5.623231 41 H 3.368335 5.285893 4.134750 3.165039 4.518034 42 H 3.389608 8.044769 4.798036 6.928784 6.055453 43 H 2.134963 8.059013 4.132739 6.554556 4.565498 44 H 2.791909 5.150434 2.706500 3.631943 2.574911 45 H 4.098062 4.579259 3.799997 2.544908 3.017900 46 H 4.248059 7.374730 6.209540 2.666758 3.061480 47 H 4.429975 8.567315 6.828810 3.905826 2.517678 48 H 3.069201 7.874699 5.717744 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310157 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297343 4.956762 4.300710 0.000000 40 H 4.757467 4.296997 4.956641 2.475663 0.000000 41 H 8.214718 8.816724 10.106713 7.357334 5.450500 42 H 11.084970 12.244104 13.927751 11.594663 9.501869 43 H 9.709106 11.156563 13.133678 11.554008 9.237518 44 H 6.037538 7.109353 9.066307 8.305707 6.107509 45 H 4.817815 5.517134 7.341658 6.676241 4.594668 46 H 5.810668 6.875697 8.450144 6.369323 4.032655 47 H 5.372542 6.960225 8.855907 7.529347 5.142449 48 H 6.701201 8.108443 9.920199 8.081974 5.695524 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492816 6.401561 6.062542 4.763051 4.394183 47 H 4.895077 6.879766 5.990998 4.921322 4.816773 48 H 3.550838 5.138573 4.553021 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435809589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000022 -0.000012 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2870. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1102 310. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000213 -0.000001160 -0.000001010 2 9 -0.000000001 -0.000000361 -0.000000287 3 9 0.000001115 0.000001362 0.000000525 4 8 0.000000346 0.000000306 0.000000071 5 7 -0.000000605 0.000000621 0.000000371 6 7 -0.000000783 0.000000421 0.000000786 7 7 -0.000001121 0.000001042 0.000000915 8 7 -0.000000065 -0.000000456 -0.000000124 9 7 -0.000000292 0.000000104 0.000000191 10 6 -0.000001005 0.000000516 0.000001308 11 6 -0.000001069 0.000000257 0.000000892 12 6 -0.000000511 -0.000000315 0.000000077 13 6 0.000000084 0.000000397 0.000000032 14 6 0.000000350 -0.000000407 -0.000000381 15 6 0.000000880 -0.000000232 -0.000000542 16 6 0.000000049 -0.000000496 -0.000000551 17 6 -0.000000034 -0.000001026 -0.000000859 18 6 0.000000043 -0.000000823 -0.000000420 19 6 0.000000090 -0.000000183 0.000000297 20 6 -0.000000055 -0.000000505 -0.000000494 21 6 -0.000000484 -0.000000724 -0.000000657 22 6 -0.000000406 -0.000000615 -0.000000214 23 6 -0.000000377 -0.000000093 -0.000000217 24 6 -0.000000056 0.000000136 -0.000000217 25 6 0.000000088 -0.000000109 0.000000026 26 6 0.000000402 0.000000189 0.000000033 27 6 0.000000582 0.000000728 0.000000350 28 6 0.000000614 0.000000975 0.000000623 29 6 0.000000769 0.000000731 0.000000132 30 6 0.000000373 0.000000309 0.000000115 31 6 0.000000131 0.000000153 0.000000105 32 1 -0.000001045 0.000001036 0.000001336 33 1 -0.000000638 0.000000450 0.000000771 34 1 0.000000151 0.000000219 0.000000110 35 1 0.000000143 -0.000000543 -0.000000540 36 1 -0.000000359 -0.000001411 -0.000000894 37 1 -0.000000676 -0.000001043 -0.000000517 38 1 -0.000000668 -0.000000814 -0.000000242 39 1 0.000000306 0.000000365 0.000000232 40 1 0.000000341 0.000000085 -0.000000009 41 1 0.000000632 0.000000962 0.000000384 42 1 0.000000808 0.000000935 0.000000351 43 1 0.000000281 0.000000143 -0.000000044 44 1 -0.000000593 -0.000000290 0.000000029 45 1 -0.000000626 -0.000000235 0.000000087 46 1 0.000001024 0.000000029 -0.000000492 47 1 0.000001018 -0.000000536 -0.000000900 48 1 0.000001060 -0.000000094 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 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 0.000000370 RMS 0.000000080 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= -9.09D-13 DEPred=-1.24D-11 R= 7.36D-02 Trust test= 7.36D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00230 0.00302 0.00319 0.00390 0.00765 Eigenvalues --- 0.00973 0.01034 0.01288 0.01397 0.01629 Eigenvalues --- 0.01803 0.01884 0.02028 0.02061 0.02078 Eigenvalues --- 0.02139 0.02150 0.02182 0.02186 0.02191 Eigenvalues --- 0.02195 0.02213 0.02214 0.02228 0.02237 Eigenvalues --- 0.02247 0.02263 0.02271 0.02297 0.02368 Eigenvalues --- 0.02446 0.02491 0.02665 0.03198 0.04393 Eigenvalues --- 0.04738 0.04894 0.05117 0.05371 0.05540 Eigenvalues --- 0.05622 0.05977 0.06267 0.06569 0.07247 Eigenvalues --- 0.07388 0.08302 0.08469 0.09543 0.12601 Eigenvalues --- 0.14982 0.15519 0.15621 0.15905 0.15947 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16012 0.16035 0.16170 0.16614 0.18670 Eigenvalues --- 0.19073 0.19311 0.20552 0.21950 0.22138 Eigenvalues --- 0.22273 0.22956 0.23318 0.23460 0.23783 Eigenvalues --- 0.24085 0.24616 0.24704 0.24933 0.24971 Eigenvalues --- 0.25032 0.25263 0.25660 0.25810 0.26686 Eigenvalues --- 0.27048 0.28907 0.29264 0.30378 0.31394 Eigenvalues --- 0.31737 0.33684 0.34087 0.34391 0.34509 Eigenvalues --- 0.34553 0.34620 0.34698 0.34818 0.35345 Eigenvalues --- 0.35421 0.35453 0.35472 0.35494 0.35540 Eigenvalues --- 0.35666 0.35832 0.35967 0.36262 0.36899 Eigenvalues --- 0.39215 0.40362 0.41173 0.42147 0.42393 Eigenvalues --- 0.43051 0.43936 0.45534 0.45816 0.46538 Eigenvalues --- 0.46799 0.46875 0.47012 0.47322 0.47850 Eigenvalues --- 0.47879 0.48190 0.49268 0.51680 0.52570 Eigenvalues --- 0.53058 0.53898 0.54497 0.56281 0.59512 Eigenvalues --- 0.63937 0.67639 1.26942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.11474378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29934208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07679 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 -0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 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0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.241369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961282 7.972151 6.683889 2 9 0 -2.022719 10.800278 2.799955 3 9 0 2.363368 9.401686 -0.057872 4 8 0 1.083673 8.433650 4.451401 5 7 0 1.115794 11.188040 5.100698 6 7 0 2.092479 10.915213 5.989032 7 7 0 2.736798 12.567207 4.584387 8 7 0 -0.483740 7.382286 6.488681 9 7 0 3.757600 4.217020 11.984183 10 6 0 3.038555 11.767014 5.638117 11 6 0 1.518596 12.169533 4.271785 12 6 0 -0.113291 10.433296 5.104931 13 6 0 -0.057443 9.194436 4.170707 14 6 0 -1.348427 8.333685 4.370283 15 6 0 -1.349770 7.107160 3.450944 16 6 0 -1.467933 7.888963 5.800945 17 6 0 -2.181494 7.280209 8.044550 18 6 0 -0.860937 7.037300 7.767576 19 6 0 2.977486 4.699667 11.271012 20 6 0 0.126037 6.446911 8.681543 21 6 0 -0.110893 6.377439 10.061346 22 6 0 0.818126 5.803946 10.912881 23 6 0 2.015365 5.291651 10.394971 24 6 0 2.267359 5.364728 9.019356 25 6 0 1.329185 5.937538 8.175645 26 6 0 0.054298 9.652226 2.721912 27 6 0 1.172051 9.309961 1.960959 28 6 0 1.278453 9.746388 0.649449 29 6 0 0.303700 10.525247 0.045850 30 6 0 -0.815979 10.874529 0.793108 31 6 0 -0.919921 10.436964 2.102814 32 1 0 3.979963 11.816154 6.168296 33 1 0 0.898755 12.558114 3.475572 34 1 0 0.937442 8.020064 5.322184 35 1 0 -2.212717 8.960724 4.132435 36 1 0 -2.731537 7.071940 8.950881 37 1 0 -1.022393 6.792122 10.479773 38 1 0 0.629013 5.756783 11.979938 39 1 0 3.195385 4.969979 8.619763 40 1 0 1.519369 5.989233 7.109462 41 1 0 1.954086 8.706433 2.404514 42 1 0 0.422943 10.848267 -0.982148 43 1 0 -1.610942 11.481363 0.373714 44 1 0 -0.936757 11.089829 4.817266 45 1 0 -0.268737 10.108203 6.135431 46 1 0 -0.459617 6.501010 3.633323 47 1 0 -2.235837 6.493266 3.632620 48 1 0 -1.352875 7.413204 2.401903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895319 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643129 4.240033 4.786257 0.000000 5 N 5.428719 3.910760 5.599852 2.830067 0.000000 6 N 5.889392 5.207522 6.239327 3.088714 1.348142 7 N 7.615154 5.381379 5.631212 4.453853 2.190053 8 N 2.554264 5.259071 7.418986 2.777167 4.355315 9 N 9.345454 12.692574 13.184678 9.037293 10.146755 10 C 7.175840 5.882707 6.204430 4.042422 2.078711 11 C 6.595876 4.072108 5.207740 3.765401 1.346356 12 C 4.081838 3.015544 5.818298 2.420415 1.442326 13 C 4.030180 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714446 3.809956 5.600360 2.946547 5.045223 16 C 1.736837 4.217758 7.161909 2.937455 4.248517 17 C 1.714133 6.318376 9.529201 4.990236 5.899959 18 C 2.541608 6.339321 8.787724 4.090026 5.314917 19 C 8.186563 11.574900 12.281276 8.002265 9.145362 20 C 3.981019 7.626404 9.492825 4.770566 6.023319 21 C 4.698409 8.714608 10.847425 6.093150 7.018168 22 C 6.072019 9.942500 11.648559 6.981159 7.928339 23 C 6.761969 10.214468 11.237233 6.787210 7.975334 24 C 6.292197 9.307573 9.934904 5.628997 7.112871 25 C 4.977258 7.986210 8.992255 4.490082 6.088399 26 C 5.254868 2.374472 3.622399 2.352801 3.023924 27 C 6.417183 3.623743 2.345918 2.641597 3.659003 28 C 7.585364 4.078370 1.340210 4.026918 4.681713 29 C 7.825725 3.615655 2.348485 4.938827 5.162390 30 C 6.908504 2.342898 3.605784 4.790582 4.731317 31 C 5.588265 1.354314 4.064524 3.680152 3.700751 32 H 7.951295 6.957724 6.870823 4.772584 3.120538 33 H 6.798841 3.475839 4.959169 4.242362 2.136643 34 H 4.129962 4.780563 5.734732 0.975038 3.180713 35 H 2.836819 2.279378 6.220424 3.353466 4.120371 36 H 2.449983 7.227505 10.608648 6.054371 6.824086 37 H 4.422725 8.720411 11.371682 6.593284 7.268451 38 H 6.770983 10.804657 12.696542 8.003199 8.778351 39 H 7.117949 9.751470 9.779244 5.816492 7.441290 40 H 4.918263 7.366437 7.982973 3.637347 5.587987 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859636 4.504206 2.590779 5.982508 6.131598 43 H 7.345496 2.553446 4.506269 5.759952 5.464934 44 H 4.159676 2.309264 6.124347 3.357273 2.074354 45 H 3.480420 3.831556 6.766399 2.732965 2.038050 46 H 4.210527 4.649892 5.477963 2.605013 5.157844 47 H 3.467508 4.391936 6.575053 3.931239 5.952275 48 H 4.608123 3.475544 4.880064 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400923 6.393873 0.000000 9 N 9.142223 11.203779 7.629444 0.000000 10 C 1.320518 1.357098 5.688221 9.888983 0.000000 11 C 2.202635 1.319045 5.642847 11.302066 2.083065 12 C 2.424727 3.598270 3.370559 10.047388 3.463701 13 C 3.299931 4.399375 2.972982 10.018964 4.284466 14 C 4.596136 5.887072 2.477994 10.049374 5.713209 15 C 5.726451 6.913527 3.170733 10.356366 6.764271 16 C 4.676547 6.406695 1.303203 8.889420 5.947623 17 C 5.975387 8.007164 2.305106 7.757362 7.291861 18 C 5.188843 7.325044 1.377267 6.860368 6.489285 19 C 8.204606 10.327976 6.484382 1.161955 9.037733 20 C 5.575144 7.814140 2.460772 5.391484 6.785919 21 C 6.483053 8.741834 3.729969 4.830108 7.650588 22 C 7.210639 9.459009 4.874378 3.508066 8.265085 23 C 7.144416 9.339008 5.086785 2.591488 8.099685 24 C 6.326241 8.471424 4.247752 3.511161 7.281262 25 C 5.490094 7.670138 2.867026 4.833461 6.583599 26 C 4.052578 4.377411 4.430650 11.359823 4.677859 27 C 4.432764 4.465474 5.192094 11.536383 4.800254 28 C 5.526296 5.056434 6.541479 12.852871 5.662835 29 C 6.218779 5.539664 7.211680 13.937250 6.347824 30 C 5.954696 5.464538 6.689222 13.801457 6.255243 31 C 4.940240 4.905888 5.362568 12.578090 5.471465 32 H 2.099149 2.149025 6.299721 9.571878 1.081551 33 H 3.231344 2.146615 6.146488 12.253298 3.143435 34 H 3.187583 4.945558 1.946081 8.173045 4.307450 35 H 5.079537 6.140740 3.321554 10.945198 6.141515 36 H 6.842107 8.897580 3.348333 7.711056 8.143223 37 H 6.846097 9.068556 4.070289 5.634069 8.042541 38 H 8.040029 10.272235 5.833899 3.486968 9.063523 39 H 6.594160 8.614664 4.888424 3.493187 7.423913 40 H 5.084201 7.150377 2.517620 5.649188 6.152686 41 H 4.212675 4.502228 4.937285 10.732081 4.582512 42 H 7.168625 6.268572 8.285432 14.940520 7.177286 43 H 6.750382 6.149119 7.447540 14.710368 7.029464 44 H 3.252660 3.966344 4.092032 10.983496 4.115274 45 H 2.499608 4.181589 2.757107 9.226339 3.733250 46 H 5.616738 6.922452 2.988361 9.630078 6.632285 47 H 6.621224 7.907321 3.466595 10.528589 7.723577 48 H 6.082929 6.931985 4.178290 11.320452 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368281 1.552632 0.000000 14 C 4.789912 2.544334 1.564405 0.000000 15 C 5.876132 3.915065 2.558299 1.532824 0.000000 16 C 5.438839 2.965320 2.520202 1.502948 2.479452 17 C 7.199299 4.781295 4.814823 3.912039 4.671501 18 C 6.650003 4.379662 4.270398 3.668768 4.344784 19 C 10.340041 8.969279 8.934656 8.918502 9.256059 20 C 7.357553 5.361035 5.284903 4.931625 5.474769 21 C 8.350007 6.404377 6.529775 6.143826 6.764963 22 C 9.225808 7.485367 7.597300 7.341602 7.879000 23 C 9.222009 7.678035 7.633461 7.540950 7.927150 24 C 8.330993 6.832321 6.601573 6.595642 6.864904 25 C 7.356206 5.632217 5.345058 5.233728 5.555863 26 C 3.298956 2.513351 1.523504 2.534426 2.996708 27 C 3.692853 3.577505 2.531400 3.620879 3.664965 28 C 4.364702 4.718062 3.806380 4.768735 4.660629 29 C 4.694483 5.077069 4.349244 5.121834 5.100191 30 C 4.385028 4.390930 3.847890 4.419906 4.641346 31 C 3.694942 3.108596 2.562016 3.122309 3.617986 32 H 3.127292 4.449468 5.211949 6.614543 7.613454 33 H 1.081274 2.862498 3.565369 4.867867 5.896556 34 H 4.319627 2.641009 1.922198 2.495931 3.092939 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120532 5.739797 5.874167 4.948422 5.670964 37 H 8.597226 6.555421 6.819571 6.309404 7.043498 38 H 10.066297 8.347845 8.559951 8.273907 8.859054 39 H 8.576136 7.290351 6.944136 7.072399 7.207126 40 H 6.800627 5.141345 4.625575 4.606931 4.781890 41 H 3.958461 3.814230 2.720999 3.861319 3.816826 42 H 5.527207 6.124726 5.433032 6.173280 6.065534 43 H 5.046043 5.072062 4.696866 5.094051 5.354550 44 H 2.737164 1.091734 2.187178 2.822339 4.230729 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037642 4.212891 2.775801 2.166054 1.092269 47 H 6.835518 4.711342 3.511589 2.172276 1.093154 48 H 5.862122 4.238383 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609412 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719882 3.028176 2.501873 3.717027 1.401720 22 C 5.975387 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205042 4.268912 1.429535 2.800004 24 C 5.539164 4.940810 3.761740 2.452864 2.422912 25 C 4.155855 3.760960 2.484479 3.718940 1.401057 26 C 3.860923 6.241450 5.756232 10.303396 6.767303 27 C 4.871780 7.237142 6.558568 10.544737 7.379529 28 C 6.126221 8.528821 7.910998 11.881655 8.759518 29 C 6.573416 8.982519 8.552613 12.926359 9.551941 30 C 5.866607 8.207751 7.960499 12.739928 9.094976 31 C 4.524245 6.845501 6.606869 11.496182 7.764935 32 H 6.725871 7.877733 6.987808 8.814027 7.070922 33 H 5.727961 7.630188 7.210908 11.262557 8.065111 34 H 2.456059 4.205522 3.190600 7.111636 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603304 2.937504 37 H 4.826282 2.740813 2.728039 4.582953 2.161410 38 H 6.864643 5.070212 4.647975 2.671216 3.407150 39 H 6.181645 5.880379 4.631824 2.673887 3.406765 40 H 3.774277 4.029565 2.682800 4.594299 2.149949 41 H 4.890216 7.137727 6.282737 9.783471 6.917246 42 H 7.638275 10.049647 9.629615 13.945282 10.622947 43 H 6.510041 8.764528 8.659180 13.630707 9.868274 44 H 3.390474 5.145671 5.013288 9.889707 6.133421 45 H 2.544597 3.911639 3.527753 8.134151 4.477007 46 H 2.764363 4.799056 4.188163 8.566960 5.082366 47 H 2.690591 4.481892 4.391375 9.420231 5.574246 48 H 3.434104 5.704714 5.401273 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787008 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038583 9.082107 9.040809 7.933352 6.720673 27 C 8.709874 9.620515 9.380327 8.159995 7.072499 28 C 10.092766 11.004218 10.740713 9.499065 8.435256 29 C 10.848335 11.859498 11.722825 10.536162 9.391073 30 C 10.325754 11.436386 11.462146 10.369958 9.136600 31 C 8.970647 10.104600 10.190682 9.150130 7.885593 32 H 7.840317 8.285829 8.018327 7.258268 6.753829 33 H 9.088045 10.046833 10.095859 9.184302 8.130681 34 H 5.124147 6.015090 5.859976 4.742211 3.554239 35 H 6.800222 8.070050 8.399888 7.542165 6.167031 36 H 2.929717 4.249395 5.271423 5.282824 4.286878 37 H 1.085299 2.133444 3.389186 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406649 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265315 9.061300 8.689758 7.417632 6.431425 42 H 11.926108 12.926449 12.761294 11.554270 10.430806 43 H 11.052168 12.215052 12.324294 11.278367 10.012416 44 H 7.098524 8.256918 8.569987 7.791065 6.554334 45 H 5.418148 6.521651 6.823487 6.103225 4.910221 46 H 6.438662 7.423645 7.301231 6.143036 4.914265 47 H 6.771804 7.924901 8.077498 7.111209 5.801490 48 H 7.828308 8.929709 8.929454 7.816203 6.535069 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645091 6.483808 7.257113 7.265009 33 H 3.118540 3.594334 4.004615 4.031083 3.601441 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036573 4.993669 5.047798 4.094464 36 H 7.295122 8.312987 9.599296 10.021855 9.202082 37 H 8.338097 9.150152 10.519356 11.160712 10.513806 38 H 10.060607 10.644242 12.029909 12.855603 12.386463 39 H 8.159320 8.201767 9.487604 10.617665 10.592982 40 H 5.900385 6.136363 7.477034 8.482210 8.319633 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962247 4.031723 45 H 3.458956 4.487680 5.711455 6.130629 5.424679 46 H 3.320382 3.653676 4.738868 5.444914 5.226995 47 H 4.006637 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240288 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113089 4.158739 0.000000 34 H 4.433457 4.937929 4.899527 0.000000 35 H 2.823113 7.116706 4.801452 3.496261 0.000000 36 H 7.842280 8.677245 8.558980 5.246693 5.201356 37 H 9.136127 8.297789 9.273419 5.652390 6.812371 38 H 11.039061 9.039913 10.892892 7.038697 8.940020 39 H 9.449565 7.314053 9.450767 5.027460 8.081443 40 H 7.127340 6.394790 7.532630 2.767179 5.623248 41 H 3.368335 5.285886 4.134771 3.165038 4.518033 42 H 3.389608 8.044753 4.798045 6.928784 6.055451 43 H 2.134963 8.059000 4.132735 6.554557 4.565495 44 H 2.791911 5.150433 2.706494 3.631944 2.574909 45 H 4.098063 4.579261 3.799994 2.544909 3.017906 46 H 4.248066 7.374735 6.209554 2.666749 3.061480 47 H 4.429977 8.567319 6.828814 3.905821 2.517677 48 H 3.069207 7.874697 5.717753 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310191 0.000000 38 H 4.711488 2.459586 0.000000 39 H 6.297324 4.956762 4.300710 0.000000 40 H 4.757444 4.296996 4.956642 2.475665 0.000000 41 H 8.214716 8.816678 10.106681 7.357393 5.450568 42 H 11.084966 12.244057 13.927719 11.594714 9.501922 43 H 9.709096 11.156514 13.133646 11.554057 9.237567 44 H 6.037503 7.109261 9.066249 8.305789 6.107602 45 H 4.817783 5.517037 7.341598 6.676331 4.594777 46 H 5.810681 6.875707 8.450146 6.369276 4.032598 47 H 5.372568 6.960263 8.855929 7.529287 5.142378 48 H 6.701215 8.108449 9.920200 8.081943 5.695489 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492825 6.401572 6.062550 4.763050 4.394180 47 H 4.895080 6.879770 5.991000 4.921319 4.816774 48 H 3.550837 5.138579 4.553029 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0431871707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000030 0.000017 -0.000024 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2363 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2683 49. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000253 -0.000001241 -0.000000791 2 9 -0.000000047 -0.000000346 -0.000000243 3 9 0.000001103 0.000001343 0.000000544 4 8 0.000000455 0.000000359 -0.000000025 5 7 -0.000000930 0.000000263 0.000000727 6 7 -0.000000799 0.000000538 0.000000707 7 7 -0.000000656 0.000000811 0.000001330 8 7 -0.000000098 -0.000000333 -0.000000581 9 7 -0.000000419 0.000000209 0.000000081 10 6 -0.000001068 0.000000893 0.000000902 11 6 -0.000000869 0.000000256 0.000000902 12 6 -0.000000344 -0.000000240 0.000000018 13 6 -0.000000154 0.000000239 -0.000000008 14 6 0.000000396 -0.000000397 -0.000000483 15 6 0.000000856 -0.000000139 -0.000000498 16 6 0.000000469 -0.000000606 -0.000000301 17 6 -0.000000370 -0.000001017 -0.000000788 18 6 -0.000000055 -0.000000668 -0.000000544 19 6 0.000000074 -0.000000186 0.000000239 20 6 -0.000000163 -0.000000547 -0.000000153 21 6 -0.000000382 -0.000000837 -0.000000434 22 6 -0.000000523 -0.000000618 -0.000000422 23 6 -0.000000324 -0.000000153 0.000000085 24 6 0.000000176 0.000000075 0.000000107 25 6 0.000000044 0.000000013 -0.000000253 26 6 0.000000296 0.000000222 0.000000164 27 6 0.000000661 0.000000679 0.000000327 28 6 0.000000580 0.000001061 0.000000447 29 6 0.000000766 0.000000713 0.000000198 30 6 0.000000421 0.000000283 0.000000136 31 6 0.000000128 0.000000233 -0.000000070 32 1 -0.000001185 0.000000991 0.000001279 33 1 -0.000000808 0.000000547 0.000000575 34 1 0.000000155 0.000000099 0.000000242 35 1 0.000000128 -0.000000514 -0.000000546 36 1 -0.000000373 -0.000001384 -0.000000958 37 1 -0.000000633 -0.000001169 -0.000000577 38 1 -0.000000686 -0.000000863 -0.000000341 39 1 0.000000391 0.000000416 0.000000158 40 1 0.000000408 0.000000152 -0.000000113 41 1 0.000000683 0.000000900 0.000000417 42 1 0.000000804 0.000000923 0.000000379 43 1 0.000000305 0.000000131 -0.000000032 44 1 -0.000000680 -0.000000228 0.000000017 45 1 -0.000000618 -0.000000275 0.000000123 46 1 0.000001053 0.000000022 -0.000000475 47 1 0.000001026 -0.000000532 -0.000000893 48 1 0.000001058 -0.000000081 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001384 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 0.000000272 RMS 0.000000070 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= 6.50D-11 DEPred=-4.24D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00206 0.00239 0.00321 0.00348 0.00766 Eigenvalues --- 0.00963 0.01063 0.01267 0.01447 0.01629 Eigenvalues --- 0.01804 0.01885 0.02033 0.02060 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02192 Eigenvalues --- 0.02200 0.02212 0.02214 0.02230 0.02238 Eigenvalues --- 0.02246 0.02264 0.02271 0.02299 0.02370 Eigenvalues --- 0.02441 0.02491 0.02666 0.03200 0.04364 Eigenvalues --- 0.04739 0.04788 0.05124 0.05422 0.05547 Eigenvalues --- 0.05625 0.05982 0.06312 0.06633 0.07316 Eigenvalues --- 0.07444 0.08335 0.08467 0.09555 0.12652 Eigenvalues --- 0.15243 0.15503 0.15709 0.15926 0.15953 Eigenvalues --- 0.15997 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16013 0.16038 0.16196 0.16662 0.18701 Eigenvalues --- 0.19034 0.19345 0.20455 0.21873 0.22075 Eigenvalues --- 0.22242 0.22955 0.23385 0.23502 0.23815 Eigenvalues --- 0.24096 0.24614 0.24723 0.24928 0.24977 Eigenvalues --- 0.25035 0.25281 0.25726 0.25843 0.26707 Eigenvalues --- 0.27210 0.28953 0.29307 0.30386 0.31334 Eigenvalues --- 0.31869 0.33653 0.34067 0.34419 0.34504 Eigenvalues --- 0.34562 0.34675 0.34700 0.34819 0.35340 Eigenvalues --- 0.35419 0.35453 0.35489 0.35494 0.35545 Eigenvalues --- 0.35666 0.35899 0.35967 0.36287 0.36992 Eigenvalues --- 0.39239 0.40375 0.41227 0.42140 0.42527 Eigenvalues --- 0.42984 0.43976 0.45532 0.45799 0.46512 Eigenvalues --- 0.46825 0.46898 0.47085 0.47276 0.47741 Eigenvalues --- 0.47883 0.48200 0.49414 0.51735 0.52506 Eigenvalues --- 0.53300 0.53945 0.54498 0.56302 0.59502 Eigenvalues --- 0.64110 0.67820 1.27042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.57402176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52566 0.47434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 -0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 0.00000 2.77604 R32 2.70143 0.00000 -0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.216900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961290 7.972141 6.683887 2 9 0 -2.022717 10.800286 2.799957 3 9 0 2.363359 9.401673 -0.057876 4 8 0 1.083668 8.433646 4.451399 5 7 0 1.115803 11.188033 5.100698 6 7 0 2.092485 10.915201 5.989035 7 7 0 2.736820 12.567184 4.584383 8 7 0 -0.483743 7.382293 6.488684 9 7 0 3.757610 4.217042 11.984185 10 6 0 3.038569 11.766992 5.638117 11 6 0 1.518615 12.169519 4.271782 12 6 0 -0.113286 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333691 4.370285 15 6 0 -1.349784 7.107167 3.450946 16 6 0 -1.467937 7.888967 5.800947 17 6 0 -2.181500 7.280200 8.044547 18 6 0 -0.860941 7.037300 7.767576 19 6 0 2.977494 4.699685 11.271013 20 6 0 0.126035 6.446914 8.681543 21 6 0 -0.110912 6.377402 10.061342 22 6 0 0.818109 5.803914 10.912877 23 6 0 2.015370 5.291663 10.394972 24 6 0 2.267381 5.364780 9.019362 25 6 0 1.329204 5.937584 8.175651 26 6 0 0.054295 9.652226 2.721912 27 6 0 1.172045 9.309955 1.960957 28 6 0 1.278447 9.746381 0.649446 29 6 0 0.303697 10.525244 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436968 2.102815 32 1 0 3.979977 11.816126 6.168296 33 1 0 0.898778 12.558103 3.475566 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960734 4.132441 36 1 0 -2.731545 7.071926 8.950877 37 1 0 -1.022430 6.792049 10.479766 38 1 0 0.628982 5.756721 11.979929 39 1 0 3.195424 4.970065 8.619773 40 1 0 1.519402 5.989308 7.109473 41 1 0 1.954079 8.706424 2.404511 42 1 0 0.422939 10.848263 -0.982150 43 1 0 -1.610940 11.481369 0.373715 44 1 0 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6.318382 9.529201 4.990238 5.899968 18 C 2.541608 6.339324 8.787723 4.090027 5.314917 19 C 8.186565 11.574897 12.281270 8.002261 9.145345 20 C 3.981020 7.626404 9.492822 4.770565 6.023314 21 C 4.698409 8.714620 10.847433 6.093162 7.018190 22 C 6.072019 9.942509 11.648566 6.981168 7.928353 23 C 6.761971 10.214466 11.237228 6.787207 7.975320 24 C 6.292200 9.307560 9.934887 5.628979 7.112829 25 C 4.977260 7.986196 8.992239 4.490063 6.088357 26 C 5.254872 2.374472 3.622399 2.352801 3.023926 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681715 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908509 2.342898 3.605784 4.790581 4.731320 31 C 5.588271 1.354314 4.064524 3.680152 3.700754 32 H 7.951304 6.957728 6.870827 4.772579 3.120538 33 H 6.798859 3.475846 4.959159 4.242355 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180708 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227511 10.608647 6.054373 6.824097 37 H 4.422724 8.720436 11.371702 6.593307 7.268500 38 H 6.770982 10.804673 12.696555 8.003214 8.778381 39 H 7.117951 9.751447 9.779216 5.816463 7.441225 40 H 4.918267 7.366413 7.982944 3.637307 5.587916 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859639 4.504206 2.590779 5.982507 6.131602 43 H 7.345502 2.553446 4.506269 5.759951 5.464938 44 H 4.159695 2.309263 6.124345 3.357273 2.074354 45 H 3.480434 3.831554 6.766400 2.732967 2.038050 46 H 4.210519 4.649889 5.477958 2.605013 5.157842 47 H 3.467493 4.391936 6.575052 3.931239 5.952275 48 H 4.608115 3.475541 4.880064 3.343432 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400913 6.393863 0.000000 9 N 9.142199 11.203747 7.629445 0.000000 10 C 1.320518 1.357098 5.688210 9.888950 0.000000 11 C 2.202635 1.319046 5.642839 11.302042 2.083065 12 C 2.424727 3.598270 3.370555 10.047379 3.463701 13 C 3.299931 4.399371 2.972981 10.018959 4.284464 14 C 4.596134 5.887070 2.477995 10.049375 5.713207 15 C 5.726450 6.913523 3.170737 10.356373 6.764268 16 C 4.676544 6.406694 1.303203 8.889421 5.947620 17 C 5.975392 8.007173 2.305106 7.757365 7.291868 18 C 5.188839 7.325041 1.377267 6.860369 6.489281 19 C 8.204582 10.327947 6.484383 1.161955 9.037703 20 C 5.575134 7.814130 2.460772 5.391485 6.785907 21 C 6.483075 8.741857 3.729973 4.830108 7.650610 22 C 7.210652 9.459023 4.874380 3.508066 8.265097 23 C 7.144396 9.338984 5.086785 2.591488 8.099659 24 C 6.326187 8.471366 4.247750 3.511162 7.281200 25 C 5.490041 7.670083 2.867023 4.833462 6.583540 26 C 4.052581 4.377410 4.430649 11.359818 4.677860 27 C 4.432768 4.465470 5.192092 11.536377 4.800255 28 C 5.526301 5.056432 6.541477 12.852865 5.662838 29 C 6.218785 5.539666 7.211680 13.937245 6.347828 30 C 5.954701 5.464542 6.689221 13.801452 6.255248 31 C 4.940243 4.905890 5.362568 12.578086 5.471469 32 H 2.099149 2.149025 6.299708 9.571838 1.081551 33 H 3.231344 2.146615 6.146482 12.253277 3.143435 34 H 3.187577 4.945547 1.946080 8.173041 4.307441 35 H 5.079535 6.140740 3.321554 10.945197 6.141513 36 H 6.842115 8.897592 3.348333 7.711060 8.143232 37 H 6.846148 9.068610 4.070296 5.634068 8.042595 38 H 8.040061 10.272268 5.833903 3.486967 9.063556 39 H 6.594080 8.614575 4.888420 3.493189 7.423819 40 H 5.084115 7.150289 2.517613 5.649188 6.152592 41 H 4.212679 4.502221 4.937283 10.732075 4.582510 42 H 7.168631 6.268574 8.285431 14.940514 7.177292 43 H 6.750387 6.149125 7.447539 14.710363 7.029470 44 H 3.252660 3.966346 4.092032 10.983489 4.115275 45 H 2.499607 4.181590 2.757103 9.226332 3.733251 46 H 5.616737 6.922444 2.988367 9.630088 6.632280 47 H 6.621222 7.907317 3.466599 10.528598 7.723574 48 H 6.082931 6.931983 4.178294 11.320460 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965322 2.520203 1.502948 2.479452 17 C 7.199310 4.781306 4.814827 3.912039 4.671495 18 C 6.650003 4.379666 4.270400 3.668768 4.344784 19 C 10.340019 8.969271 8.934652 8.918502 9.256066 20 C 7.357546 5.361035 5.284903 4.931625 5.474772 21 C 8.350029 6.404398 6.529788 6.143830 6.764961 22 C 9.225822 7.485382 7.597309 7.341606 7.879000 23 C 9.221991 7.678029 7.633458 7.540951 7.927157 24 C 8.330945 6.832294 6.601557 6.595639 6.864915 25 C 7.356160 5.632188 5.345041 5.233725 5.555875 26 C 3.298954 2.513351 1.523503 2.534425 2.996706 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660627 29 C 4.694484 5.077069 4.349244 5.121834 5.100189 30 C 4.385030 4.390930 3.847890 4.419906 4.641344 31 C 3.694944 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565365 4.867867 5.896553 34 H 4.319618 2.641007 1.922198 2.495931 3.092942 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120545 5.739809 5.874171 4.948421 5.670957 37 H 8.597276 6.555463 6.819596 6.309413 7.043492 38 H 10.066329 8.347871 8.559967 8.273912 8.859051 39 H 8.576063 7.290308 6.944110 7.072394 7.207142 40 H 6.800552 5.141294 4.625542 4.606924 4.781909 41 H 3.958454 3.814230 2.720998 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065532 43 H 5.046047 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169095 46 H 6.037635 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698430 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717028 1.401720 22 C 5.975389 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155852 3.760964 2.484479 3.718941 1.401057 26 C 3.860923 6.241453 5.756233 10.303391 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552614 12.926354 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845506 6.606870 11.496178 7.764935 32 H 6.725867 7.877737 6.987801 8.813991 7.070907 33 H 5.727963 7.630201 7.210910 11.262539 8.065107 34 H 2.456058 4.205524 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603309 2.937506 37 H 4.826288 2.740808 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774273 4.029571 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783465 6.917244 42 H 7.638275 10.049649 9.629615 13.945277 10.622946 43 H 6.510042 8.764532 8.659182 13.630703 9.868274 44 H 3.390479 5.145686 5.013295 9.889701 6.133423 45 H 2.544598 3.911651 3.527757 8.134145 4.477007 46 H 2.764363 4.799051 4.188165 8.566970 5.082371 47 H 2.690589 4.481882 4.391374 9.420240 5.574248 48 H 3.434104 5.704708 5.401273 10.236042 6.523405 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038594 9.082115 9.040805 7.933336 6.720656 27 C 8.709884 9.620523 9.380323 8.159978 7.072482 28 C 10.092776 11.004225 10.740709 9.499048 8.435240 29 C 10.848345 11.859505 11.722821 10.536146 9.391058 30 C 10.325766 11.436394 11.462143 10.369943 9.136585 31 C 8.970659 10.104609 10.190680 9.150115 7.885579 32 H 7.840338 8.285840 8.018297 7.258198 6.753764 33 H 9.088068 10.046848 10.095845 9.184260 8.130641 34 H 5.124158 6.015098 5.859973 4.742194 3.554219 35 H 6.800226 8.070053 8.399888 7.542161 6.167026 36 H 2.929712 4.249393 5.271427 5.282831 4.286886 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061306 8.689753 7.417614 6.431407 42 H 11.926118 12.926456 12.761290 11.554254 10.430791 43 H 11.052180 12.215061 12.324292 11.278353 10.012402 44 H 7.098548 8.256935 8.569984 7.791042 6.554311 45 H 5.418172 6.521668 6.823482 6.103200 4.910193 46 H 6.438661 7.423646 7.301239 6.143051 4.914281 47 H 6.771795 7.924895 8.077505 7.111227 5.801509 48 H 7.828307 8.929710 8.929461 7.816213 6.535079 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654291 5.645093 6.483812 7.257119 7.265014 33 H 3.118536 3.594326 4.004607 4.031079 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047800 4.094465 36 H 7.295125 8.312988 9.599297 10.021857 9.202086 37 H 8.338120 9.150173 10.519377 11.160734 10.513830 38 H 10.060622 10.644256 12.029923 12.855617 12.386479 39 H 8.159294 8.201739 9.487576 10.617639 10.592957 40 H 5.900355 6.136331 7.477005 8.482183 8.319607 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907409 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320379 3.653671 4.738863 5.444910 5.226991 47 H 4.006636 4.726723 5.642016 5.964146 5.410572 48 H 2.663787 3.188632 3.929216 4.240287 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514539 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937920 4.899520 0.000000 35 H 2.823115 7.116704 4.801455 3.496261 0.000000 36 H 7.842285 8.677253 8.558996 5.246695 5.201356 37 H 9.136151 8.297843 9.273469 5.652411 6.812380 38 H 11.039076 9.039947 10.892923 7.038710 8.940025 39 H 9.449541 7.313946 9.450701 5.027433 8.081436 40 H 7.127313 6.394690 7.532563 2.767138 5.623240 41 H 3.368335 5.285886 4.134761 3.165038 4.518034 42 H 3.389608 8.044759 4.798042 6.928784 6.055452 43 H 2.134963 8.059007 4.132738 6.554556 4.565497 44 H 2.791909 5.150434 2.706496 3.631944 2.574910 45 H 4.098062 4.579261 3.799995 2.544909 3.017902 46 H 4.248063 7.374730 6.209547 2.666753 3.061480 47 H 4.429977 8.567315 6.828814 3.905823 2.517678 48 H 3.069205 7.874697 5.717751 3.760572 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310175 0.000000 38 H 4.711482 2.459584 0.000000 39 H 6.297333 4.956762 4.300709 0.000000 40 H 4.757455 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816699 10.106694 7.357363 5.450534 42 H 11.084968 12.244079 13.927733 11.594688 9.501896 43 H 9.709101 11.156538 13.133661 11.554033 9.237543 44 H 6.037520 7.109306 9.066278 8.305751 6.107559 45 H 4.817796 5.517082 7.341627 6.676290 4.594727 46 H 5.810675 6.875701 8.450144 6.369297 4.032624 47 H 5.372556 6.960245 8.855918 7.529314 5.142410 48 H 6.701208 8.108446 9.920199 8.081956 5.695504 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511426 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492821 6.401567 6.062546 4.763050 4.394181 47 H 4.895080 6.879769 5.991000 4.921321 4.816773 48 H 3.550839 5.138577 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435100465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2373. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3050 2474. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000099 -0.000001147 -0.000000868 2 9 -0.000000050 -0.000000331 -0.000000233 3 9 0.000001024 0.000001383 0.000000604 4 8 0.000000261 0.000000372 0.000000157 5 7 -0.000000715 0.000000374 0.000000497 6 7 -0.000000782 0.000000386 0.000000816 7 7 -0.000001121 0.000000848 0.000001087 8 7 0.000000107 -0.000000406 -0.000000305 9 7 -0.000000204 0.000000075 0.000000231 10 6 -0.000001005 0.000000768 0.000001107 11 6 -0.000000741 0.000000544 0.000000745 12 6 -0.000000539 -0.000000106 0.000000161 13 6 0.000000121 0.000000051 0.000000004 14 6 0.000000310 -0.000000354 -0.000000411 15 6 0.000000895 -0.000000222 -0.000000602 16 6 0.000000044 -0.000000546 -0.000000573 17 6 -0.000000171 -0.000001122 -0.000000772 18 6 -0.000000106 -0.000000706 -0.000000409 19 6 -0.000000333 0.000000041 -0.000000006 20 6 -0.000000117 -0.000000509 -0.000000423 21 6 -0.000000431 -0.000000771 -0.000000424 22 6 -0.000000405 -0.000000648 -0.000000249 23 6 -0.000000156 -0.000000204 -0.000000100 24 6 0.000000075 0.000000080 0.000000039 25 6 0.000000143 -0.000000108 -0.000000057 26 6 0.000000313 0.000000303 0.000000086 27 6 0.000000588 0.000000743 0.000000302 28 6 0.000000766 0.000000954 0.000000390 29 6 0.000000675 0.000000749 0.000000277 30 6 0.000000392 0.000000313 0.000000059 31 6 0.000000202 0.000000103 -0.000000025 32 1 -0.000001143 0.000000987 0.000001322 33 1 -0.000000710 0.000000424 0.000000742 34 1 0.000000182 0.000000198 0.000000071 35 1 0.000000185 -0.000000574 -0.000000534 36 1 -0.000000394 -0.000001403 -0.000000918 37 1 -0.000000672 -0.000001097 -0.000000546 38 1 -0.000000703 -0.000000818 -0.000000325 39 1 0.000000286 0.000000413 0.000000184 40 1 0.000000366 0.000000114 -0.000000075 41 1 0.000000658 0.000000914 0.000000404 42 1 0.000000815 0.000000931 0.000000349 43 1 0.000000312 0.000000132 -0.000000040 44 1 -0.000000608 -0.000000290 0.000000069 45 1 -0.000000626 -0.000000278 0.000000094 46 1 0.000001033 0.000000020 -0.000000468 47 1 0.000001034 -0.000000508 -0.000000885 48 1 0.000001047 -0.000000072 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 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 0.000000101 RMS 0.000000021 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= -1.36D-11 DEPred=-3.22D-11 R= 4.24D-01 Trust test= 4.24D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00279 0.00316 0.00364 0.00767 Eigenvalues --- 0.00971 0.01034 0.01300 0.01410 0.01630 Eigenvalues --- 0.01803 0.01884 0.02029 0.02061 0.02078 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02190 Eigenvalues --- 0.02198 0.02213 0.02214 0.02229 0.02237 Eigenvalues --- 0.02247 0.02263 0.02271 0.02297 0.02369 Eigenvalues --- 0.02450 0.02492 0.02667 0.03200 0.04395 Eigenvalues --- 0.04745 0.04881 0.05107 0.05370 0.05539 Eigenvalues --- 0.05623 0.05980 0.06270 0.06589 0.07274 Eigenvalues --- 0.07417 0.08317 0.08455 0.09546 0.12598 Eigenvalues --- 0.14852 0.15536 0.15629 0.15917 0.15956 Eigenvalues --- 0.15997 0.16000 0.16003 0.16006 0.16009 Eigenvalues --- 0.16013 0.16039 0.16162 0.16588 0.18653 Eigenvalues --- 0.19060 0.19350 0.20593 0.21948 0.22171 Eigenvalues --- 0.22264 0.22971 0.23342 0.23502 0.23779 Eigenvalues --- 0.24089 0.24653 0.24718 0.24940 0.24979 Eigenvalues --- 0.25036 0.25266 0.25724 0.25825 0.26751 Eigenvalues --- 0.27115 0.28935 0.29272 0.30383 0.31396 Eigenvalues --- 0.31822 0.33706 0.34141 0.34396 0.34509 Eigenvalues --- 0.34560 0.34676 0.34704 0.34820 0.35345 Eigenvalues --- 0.35422 0.35453 0.35470 0.35495 0.35548 Eigenvalues --- 0.35666 0.35852 0.35967 0.36275 0.36938 Eigenvalues --- 0.39157 0.40378 0.41152 0.42172 0.42413 Eigenvalues --- 0.43079 0.43931 0.45535 0.45876 0.46663 Eigenvalues --- 0.46791 0.46887 0.47005 0.47308 0.47832 Eigenvalues --- 0.47879 0.48187 0.49246 0.51725 0.52616 Eigenvalues --- 0.53091 0.53917 0.54498 0.56288 0.59509 Eigenvalues --- 0.63990 0.67697 1.27016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.76544807D-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= 2.30773563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 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0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.429349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972149 6.683889 2 9 0 -2.022718 10.800281 2.799955 3 9 0 2.363365 9.401680 -0.057873 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115798 11.188038 5.100697 6 7 0 2.092482 10.915209 5.989032 7 7 0 2.736806 12.567199 4.584382 8 7 0 -0.483742 7.382289 6.488683 9 7 0 3.757603 4.217026 11.984183 10 6 0 3.038561 11.767006 5.638114 11 6 0 1.518602 12.169528 4.271782 12 6 0 -0.113289 10.433297 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348429 8.333688 4.370284 15 6 0 -1.349776 7.107163 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280207 8.044550 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977489 4.699672 11.271012 20 6 0 0.126036 6.446912 8.681544 21 6 0 -0.110902 6.377421 10.061345 22 6 0 0.818118 5.803929 10.912879 23 6 0 2.015367 5.291654 10.394971 24 6 0 2.267369 5.364750 9.019358 25 6 0 1.329193 5.937559 8.175648 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172049 9.309958 1.960959 28 6 0 1.278451 9.746385 0.649448 29 6 0 0.303700 10.525245 0.045850 30 6 0 -0.815978 10.874529 0.793108 31 6 0 -0.919921 10.436965 2.102815 32 1 0 3.979969 11.816145 6.168292 33 1 0 0.898763 12.558109 3.475568 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960728 4.132438 36 1 0 -2.731540 7.071937 8.950881 37 1 0 -1.022410 6.792088 10.479771 38 1 0 0.628998 5.756752 11.979934 39 1 0 3.195402 4.970017 8.619767 40 1 0 1.519384 5.989267 7.109467 41 1 0 1.954084 8.706429 2.404514 42 1 0 0.422942 10.848264 -0.982149 43 1 0 -1.610941 11.481365 0.373714 44 1 0 -0.936754 11.089831 4.817265 45 1 0 -0.268736 10.108205 6.135431 46 1 0 -0.459623 6.501012 3.633323 47 1 0 -2.235843 6.493270 3.632623 48 1 0 -1.352882 7.413206 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895322 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786257 0.000000 5 N 5.428724 3.910761 5.599853 2.830067 0.000000 6 N 5.889396 5.207522 6.239328 3.088714 1.348142 7 N 7.615159 5.381380 5.631208 4.453850 2.190053 8 N 2.554263 5.259071 7.418986 2.777167 4.355314 9 N 9.345455 12.692573 13.184675 9.037291 10.146750 10 C 7.175844 5.882708 6.204429 4.042420 2.078711 11 C 6.595881 4.072108 5.207737 3.765399 1.346356 12 C 4.081843 3.015544 5.818298 2.420415 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714443 3.809956 5.600360 2.946547 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318378 9.529201 4.990237 5.899962 18 C 2.541608 6.339323 8.787724 4.090026 5.314918 19 C 8.186564 11.574899 12.281272 8.002263 9.145358 20 C 3.981020 7.626404 9.492824 4.770565 6.023318 21 C 4.698409 8.714615 10.847429 6.093156 7.018180 22 C 6.072019 9.942505 11.648562 6.981163 7.928348 23 C 6.761970 10.214468 11.237231 6.787209 7.975331 24 C 6.292199 9.307568 9.934895 5.628988 7.112855 25 C 4.977259 7.986204 8.992247 4.490073 6.088382 26 C 5.254870 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825726 3.615655 2.348484 4.938827 5.162391 30 C 6.908506 2.342898 3.605784 4.790582 4.731318 31 C 5.588267 1.354314 4.064524 3.680152 3.700751 32 H 7.951299 6.957724 6.870822 4.772582 3.120538 33 H 6.798847 3.475840 4.959165 4.242360 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180712 35 H 2.836820 2.279378 6.220425 3.353466 4.120370 36 H 2.449982 7.227507 10.608648 6.054371 6.824090 37 H 4.422725 8.720424 11.371692 6.593295 7.268476 38 H 6.770983 10.804665 12.696548 8.003206 8.778368 39 H 7.117950 9.751460 9.779231 5.816479 7.441263 40 H 4.918265 7.366426 7.982959 3.637329 5.587956 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131599 43 H 7.345498 2.553446 4.506269 5.759951 5.464935 44 H 4.159682 2.309263 6.124346 3.357273 2.074354 45 H 3.480425 3.831556 6.766399 2.732966 2.038050 46 H 4.210524 4.649891 5.477961 2.605012 5.157843 47 H 3.467502 4.391936 6.575053 3.931239 5.952275 48 H 4.608120 3.475543 4.880064 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400921 6.393870 0.000000 9 N 9.142217 11.203770 7.629444 0.000000 10 C 1.320518 1.357098 5.688218 9.888975 0.000000 11 C 2.202635 1.319045 5.642844 11.302060 2.083065 12 C 2.424727 3.598270 3.370558 10.047386 3.463701 13 C 3.299931 4.399373 2.972982 10.018962 4.284465 14 C 4.596136 5.887071 2.477994 10.049374 5.713208 15 C 5.726450 6.913525 3.170734 10.356368 6.764270 16 C 4.676547 6.406695 1.303203 8.889421 5.947622 17 C 5.975390 8.007168 2.305106 7.757364 7.291865 18 C 5.188843 7.325044 1.377267 6.860368 6.489285 19 C 8.204599 10.327968 6.484383 1.161955 9.037725 20 C 5.575142 7.814139 2.460771 5.391484 6.785917 21 C 6.483067 8.741848 3.729971 4.830108 7.650602 22 C 7.210649 9.459020 4.874379 3.508066 8.265095 23 C 7.144411 9.339002 5.086785 2.591488 8.099679 24 C 6.326220 8.471402 4.247751 3.511162 7.281238 25 C 5.490073 7.670117 2.867024 4.833461 6.583576 26 C 4.052578 4.377410 4.430650 11.359821 4.677858 27 C 4.432764 4.465471 5.192093 11.536381 4.800252 28 C 5.526296 5.056431 6.541478 12.852868 5.662834 29 C 6.218780 5.539663 7.211680 13.937248 6.347823 30 C 5.954697 5.464537 6.689222 13.801455 6.255243 31 C 4.940240 4.905887 5.362568 12.578089 5.471465 32 H 2.099149 2.149025 6.299718 9.571868 1.081551 33 H 3.231344 2.146615 6.146486 12.253292 3.143435 34 H 3.187581 4.945554 1.946081 8.173044 4.307447 35 H 5.079536 6.140739 3.321554 10.945198 6.141514 36 H 6.842110 8.897585 3.348333 7.711058 8.143228 37 H 6.846124 9.068584 4.070293 5.634068 8.042570 38 H 8.040048 10.272255 5.833901 3.486967 9.063544 39 H 6.594127 8.614628 4.888422 3.493188 7.423875 40 H 5.084164 7.150340 2.517617 5.649188 6.152646 41 H 4.212675 4.502225 4.937284 10.732078 4.582510 42 H 7.168626 6.268570 8.285432 14.940517 7.177286 43 H 6.750383 6.149119 7.447540 14.710366 7.029464 44 H 3.252660 3.966345 4.092032 10.983495 4.115275 45 H 2.499608 4.181589 2.757106 9.226337 3.733251 46 H 5.616737 6.922449 2.988362 9.630080 6.632283 47 H 6.621224 7.907319 3.466596 10.528591 7.723576 48 H 6.082930 6.931984 4.178291 11.320454 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199303 4.781299 4.814824 3.912039 4.671499 18 C 6.650004 4.379664 4.270399 3.668768 4.344783 19 C 10.340035 8.969277 8.934654 8.918502 9.256061 20 C 7.357552 5.361036 5.284903 4.931625 5.474770 21 C 8.350019 6.404388 6.529781 6.143828 6.764962 22 C 9.225817 7.485375 7.597304 7.341604 7.878999 23 C 9.222004 7.678033 7.633460 7.540950 7.927152 24 C 8.330974 6.832309 6.601566 6.595640 6.864907 25 C 7.356187 5.632204 5.345051 5.233726 5.555867 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620879 3.664965 28 C 4.364699 4.718062 3.806380 4.768735 4.660629 29 C 4.694482 5.077069 4.349244 5.121834 5.100191 30 C 4.385027 4.390930 3.847890 4.419906 4.641346 31 C 3.694941 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613453 33 H 1.081274 2.862498 3.565367 4.867866 5.896554 34 H 4.319624 2.641008 1.922198 2.495931 3.092940 35 H 4.923268 2.742591 2.168246 1.093959 2.155181 36 H 8.120536 5.739801 5.874168 4.948421 5.670961 37 H 8.597251 6.555442 6.819584 6.309409 7.043495 38 H 10.066315 8.347859 8.559959 8.273910 8.859051 39 H 8.576106 7.290332 6.944124 7.072396 7.207131 40 H 6.800594 5.141322 4.625560 4.606927 4.781898 41 H 3.958458 3.814230 2.720998 3.861319 3.816826 42 H 5.527205 6.124726 5.433032 6.173280 6.065533 43 H 5.046042 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177098 2.725874 4.169096 46 H 6.037639 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862121 4.238383 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756233 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544735 7.379528 28 C 6.126220 8.528822 7.910997 11.881652 8.759517 29 C 6.573416 8.982520 8.552614 12.926357 9.551941 30 C 5.866607 8.207752 7.960499 12.739926 9.094976 31 C 4.524246 6.845503 6.606870 11.496181 7.764936 32 H 6.725870 7.877736 6.987807 8.814018 7.070919 33 H 5.727961 7.630192 7.210909 11.262552 8.065111 34 H 2.456059 4.205523 3.190600 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826285 2.740811 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774275 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510041 8.764530 8.659181 13.630706 9.868274 44 H 3.390475 5.145676 5.013291 9.889705 6.133422 45 H 2.544598 3.911643 3.527755 8.134150 4.477007 46 H 2.764363 4.799054 4.188163 8.566962 5.082367 47 H 2.690590 4.481888 4.391374 9.420233 5.574245 48 H 3.434104 5.704711 5.401273 10.236036 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038588 9.082111 9.040807 7.933344 6.720665 27 C 8.709879 9.620519 9.380325 8.159987 7.072491 28 C 10.092771 11.004221 10.740711 9.499057 8.435248 29 C 10.848340 11.859501 11.722823 10.536155 9.391066 30 C 10.325760 11.436390 11.462145 10.369951 9.136593 31 C 8.970653 10.104605 10.190682 9.150123 7.885587 32 H 7.840332 8.285840 8.018320 7.258242 6.753804 33 H 9.088057 10.046843 10.095856 9.184286 8.130664 34 H 5.124152 6.015094 5.859975 4.742204 3.554230 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061303 8.689755 7.417623 6.431417 42 H 11.926113 12.926452 12.761292 11.554262 10.430798 43 H 11.052174 12.215057 12.324293 11.278361 10.012410 44 H 7.098536 8.256927 8.569987 7.791055 6.554324 45 H 5.418160 6.521660 6.823486 6.103214 4.910209 46 H 6.438660 7.423643 7.301233 6.143041 4.914271 47 H 6.771798 7.924897 8.077500 7.111215 5.801497 48 H 7.828307 8.929708 8.929456 7.816206 6.535072 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645090 6.483807 7.257113 7.265009 33 H 3.118538 3.594330 4.004612 4.031080 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295123 8.312987 9.599296 10.021856 9.202083 37 H 8.338108 9.150162 10.519367 11.160723 10.513818 38 H 10.060614 10.644249 12.029916 12.855610 12.386471 39 H 8.159308 8.201754 9.487590 10.617653 10.592970 40 H 5.900371 6.136348 7.477020 8.482197 8.319621 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962246 4.031722 45 H 3.458956 4.487680 5.711455 6.130629 5.424679 46 H 3.320381 3.653674 4.738867 5.444913 5.226994 47 H 4.006637 4.726724 5.642017 5.964146 5.410573 48 H 2.663788 3.188632 3.929216 4.240288 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937926 4.899525 0.000000 35 H 2.823114 7.116705 4.801452 3.496261 0.000000 36 H 7.842282 8.677249 8.558985 5.246693 5.201356 37 H 9.136139 8.297818 9.273444 5.652400 6.812376 38 H 11.039069 9.039935 10.892909 7.038703 8.940023 39 H 9.449554 7.314010 9.450739 5.027447 8.081439 40 H 7.127327 6.394748 7.532601 2.767160 5.623244 41 H 3.368335 5.285885 4.134767 3.165038 4.518033 42 H 3.389608 8.044752 4.798043 6.928784 6.055451 43 H 2.134963 8.059000 4.132734 6.554556 4.565496 44 H 2.791910 5.150434 2.706494 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017905 46 H 4.248065 7.374733 6.209551 2.666750 3.061480 47 H 4.429977 8.567318 6.828813 3.905821 2.517677 48 H 3.069207 7.874696 5.717752 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816688 10.106687 7.357379 5.450552 42 H 11.084966 12.244068 13.927726 11.594702 9.501910 43 H 9.709098 11.156526 13.133654 11.554046 9.237556 44 H 6.037508 7.109283 9.066264 8.305772 6.107582 45 H 4.817788 5.517059 7.341613 6.676313 4.594754 46 H 5.810678 6.875703 8.450144 6.369284 4.032608 47 H 5.372563 6.960254 8.855923 7.529297 5.142391 48 H 6.701212 8.108447 9.920198 8.081947 5.695494 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401570 6.062549 4.763049 4.394180 47 H 4.895080 6.879770 5.991000 4.921319 4.816773 48 H 3.550838 5.138579 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433491926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3524 3446. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000165 -0.000001172 -0.000000829 2 9 -0.000000052 -0.000000328 -0.000000228 3 9 0.000001034 0.000001371 0.000000594 4 8 0.000000296 0.000000374 0.000000138 5 7 -0.000000737 0.000000238 0.000000585 6 7 -0.000000845 0.000000519 0.000000750 7 7 -0.000000914 0.000000820 0.000001117 8 7 0.000000073 -0.000000369 -0.000000418 9 7 -0.000000262 0.000000118 0.000000188 10 6 -0.000001025 0.000000768 0.000001087 11 6 -0.000000841 0.000000505 0.000000836 12 6 -0.000000455 -0.000000094 0.000000133 13 6 0.000000053 0.000000081 0.000000012 14 6 0.000000333 -0.000000346 -0.000000438 15 6 0.000000886 -0.000000210 -0.000000579 16 6 0.000000190 -0.000000608 -0.000000438 17 6 -0.000000262 -0.000001111 -0.000000768 18 6 -0.000000101 -0.000000653 -0.000000526 19 6 -0.000000349 0.000000051 -0.000000053 20 6 -0.000000157 -0.000000513 -0.000000319 21 6 -0.000000398 -0.000000827 -0.000000311 22 6 -0.000000379 -0.000000676 -0.000000345 23 6 -0.000000156 -0.000000217 0.000000026 24 6 0.000000122 0.000000069 0.000000180 25 6 0.000000182 -0.000000089 -0.000000164 26 6 0.000000304 0.000000285 0.000000108 27 6 0.000000594 0.000000726 0.000000319 28 6 0.000000742 0.000000977 0.000000377 29 6 0.000000686 0.000000742 0.000000268 30 6 0.000000397 0.000000309 0.000000077 31 6 0.000000201 0.000000119 -0.000000046 32 1 -0.000001145 0.000000986 0.000001308 33 1 -0.000000751 0.000000469 0.000000672 34 1 0.000000183 0.000000177 0.000000092 35 1 0.000000169 -0.000000564 -0.000000537 36 1 -0.000000398 -0.000001401 -0.000000924 37 1 -0.000000672 -0.000001135 -0.000000573 38 1 -0.000000722 -0.000000838 -0.000000373 39 1 0.000000310 0.000000448 0.000000157 40 1 0.000000381 0.000000148 -0.000000093 41 1 0.000000663 0.000000906 0.000000408 42 1 0.000000814 0.000000930 0.000000352 43 1 0.000000311 0.000000135 -0.000000038 44 1 -0.000000626 -0.000000279 0.000000064 45 1 -0.000000621 -0.000000279 0.000000065 46 1 0.000001033 0.000000024 -0.000000468 47 1 0.000001031 -0.000000514 -0.000000886 48 1 0.000001047 -0.000000073 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001401 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 0.000000224 RMS 0.000000041 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= 2.41D-11 DEPred=-2.43D-12 R=-9.92D+00 Trust test=-9.92D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00240 0.00320 0.00347 0.00767 Eigenvalues --- 0.00965 0.01056 0.01276 0.01443 0.01630 Eigenvalues --- 0.01804 0.01885 0.02033 0.02060 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02192 Eigenvalues --- 0.02200 0.02212 0.02214 0.02231 0.02238 Eigenvalues --- 0.02246 0.02263 0.02271 0.02299 0.02371 Eigenvalues --- 0.02442 0.02491 0.02668 0.03200 0.04382 Eigenvalues --- 0.04753 0.04793 0.05122 0.05409 0.05547 Eigenvalues --- 0.05625 0.05985 0.06309 0.06624 0.07302 Eigenvalues --- 0.07456 0.08337 0.08473 0.09559 0.12642 Eigenvalues --- 0.15228 0.15524 0.15708 0.15926 0.15954 Eigenvalues --- 0.15997 0.16002 0.16002 0.16007 0.16011 Eigenvalues --- 0.16013 0.16035 0.16176 0.16656 0.18688 Eigenvalues --- 0.19061 0.19335 0.20485 0.21924 0.22120 Eigenvalues --- 0.22240 0.22955 0.23393 0.23488 0.23812 Eigenvalues --- 0.24085 0.24633 0.24734 0.24935 0.24976 Eigenvalues --- 0.25045 0.25275 0.25753 0.25861 0.26729 Eigenvalues --- 0.27276 0.28957 0.29304 0.30393 0.31389 Eigenvalues --- 0.31899 0.33697 0.34101 0.34416 0.34511 Eigenvalues --- 0.34565 0.34690 0.34716 0.34822 0.35346 Eigenvalues --- 0.35420 0.35454 0.35486 0.35497 0.35541 Eigenvalues --- 0.35666 0.35861 0.35966 0.36277 0.36982 Eigenvalues --- 0.39217 0.40360 0.40975 0.42164 0.42490 Eigenvalues --- 0.43093 0.43967 0.45531 0.45923 0.46729 Eigenvalues --- 0.46840 0.46906 0.47081 0.47282 0.47832 Eigenvalues --- 0.47889 0.48201 0.49357 0.51760 0.52587 Eigenvalues --- 0.53194 0.53904 0.54489 0.56299 0.59538 Eigenvalues --- 0.64043 0.67766 1.26971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.36966196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13442914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54425 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24681 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 A83 2.14691 -0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11796 -0.00000 0.00000 -0.00001 -0.00001 3.11794 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D4 -3.11004 0.00000 0.00000 -0.00001 -0.00001 -3.11005 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00001 -0.00001 -0.88148 D7 -2.97791 0.00000 0.00000 -0.00001 -0.00001 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10637 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 -0.00001 -0.00001 -1.58683 D15 2.55026 0.00000 0.00000 -0.00001 -0.00001 2.55025 D16 0.50799 -0.00000 0.00000 -0.00001 -0.00001 0.50797 D17 1.50695 -0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00001 -0.00001 -0.63917 D19 -2.68143 -0.00000 0.00000 -0.00001 -0.00001 -2.68144 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12471 0.00000 0.00000 0.00001 0.00001 -3.12470 D28 0.01282 0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89636 -0.00000 0.00000 -0.00001 -0.00001 0.89635 D31 3.01551 -0.00000 0.00000 -0.00001 -0.00001 3.01551 D32 -1.15455 -0.00000 0.00000 -0.00001 -0.00001 -1.15456 D33 3.02986 -0.00000 0.00000 -0.00000 -0.00000 3.02986 D34 -1.13416 -0.00000 0.00000 -0.00000 -0.00000 -1.13417 D35 0.97896 -0.00000 0.00000 -0.00000 -0.00000 0.97895 D36 -1.16442 0.00000 0.00000 -0.00000 -0.00000 -1.16443 D37 0.95474 0.00000 0.00000 -0.00000 -0.00000 0.95473 D38 3.06786 0.00000 0.00000 -0.00000 -0.00000 3.06785 D39 -1.04155 0.00000 0.00000 -0.00001 -0.00001 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00001 -0.00001 1.08681 D41 -3.13241 0.00000 0.00000 -0.00001 -0.00001 -3.13242 D42 3.12619 0.00000 0.00000 -0.00001 -0.00001 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00001 -0.00001 -1.02862 D44 1.03534 0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 -0.00000 0.00000 -0.00001 -0.00001 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13392 D47 -1.06997 0.00000 0.00000 -0.00000 -0.00000 -1.06997 D48 -0.02020 0.00000 0.00000 0.00000 0.00000 -0.02019 D49 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D50 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 D51 -1.06029 -0.00000 0.00000 0.00000 0.00000 -1.06029 D52 -2.11725 0.00000 0.00000 0.00000 0.00000 -2.11725 D53 1.04342 0.00000 0.00000 0.00000 0.00000 1.04342 D54 1.00218 0.00000 0.00000 -0.00000 -0.00000 1.00218 D55 3.09864 0.00000 0.00000 -0.00000 -0.00000 3.09864 D56 -1.09100 0.00000 0.00000 -0.00000 -0.00000 -1.09101 D57 -1.13589 -0.00000 0.00000 -0.00001 -0.00001 -1.13589 D58 0.96057 -0.00000 0.00000 -0.00001 -0.00001 0.96057 D59 3.05411 -0.00000 0.00000 -0.00001 -0.00001 3.05411 D60 3.08133 0.00000 0.00000 -0.00000 -0.00000 3.08133 D61 -1.10540 0.00000 0.00000 -0.00000 -0.00000 -1.10540 D62 0.98814 0.00000 0.00000 -0.00000 -0.00000 0.98814 D63 2.35878 0.00000 0.00000 0.00004 0.00004 2.35881 D64 -0.80881 0.00000 0.00000 0.00003 0.00003 -0.80879 D65 -1.77705 0.00000 0.00000 0.00004 0.00004 -1.77701 D66 1.33855 0.00000 0.00000 0.00003 0.00003 1.33858 D67 0.29796 0.00000 0.00000 0.00004 0.00004 0.29800 D68 -2.86962 0.00000 0.00000 0.00003 0.00003 -2.86960 D69 -0.01263 -0.00000 0.00000 -0.00000 -0.00000 -0.01263 D70 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10205 0.00000 0.00000 0.00001 0.00001 3.10206 D72 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D73 2.87204 0.00000 0.00000 0.00007 0.00007 2.87211 D74 -0.27223 0.00000 0.00000 0.00007 0.00007 -0.27216 D75 -0.28725 0.00000 0.00000 0.00007 0.00007 -0.28718 D76 2.85167 0.00000 0.00000 0.00007 0.00007 2.85174 D77 3.12732 -0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00001 0.00001 -0.03456 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00001 0.00001 3.10968 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D82 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 0.00000 0.00000 0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13621 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.197319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961301 7.972121 6.683883 2 9 0 -2.022710 10.800305 2.799967 3 9 0 2.363336 9.401646 -0.057891 4 8 0 1.083662 8.433638 4.451395 5 7 0 1.115826 11.188021 5.100695 6 7 0 2.092501 10.915184 5.989037 7 7 0 2.736861 12.567148 4.584373 8 7 0 -0.483746 7.382306 6.488690 9 7 0 3.757626 4.217085 11.984192 10 6 0 3.038597 11.766961 5.638115 11 6 0 1.518652 12.169496 4.271772 12 6 0 -0.113273 10.433300 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348440 8.333703 4.370291 15 6 0 -1.349808 7.107182 3.450946 16 6 0 -1.467942 7.888973 5.800952 17 6 0 -2.181513 7.280175 8.044541 18 6 0 -0.860949 7.037296 7.767577 19 6 0 2.977504 4.699718 11.271019 20 6 0 0.126030 6.446917 8.681546 21 6 0 -0.110952 6.377332 10.061335 22 6 0 0.818074 5.803853 10.912871 23 6 0 2.015376 5.291686 10.394977 24 6 0 2.267422 5.364874 9.019378 25 6 0 1.329239 5.937668 8.175666 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172032 9.309942 1.960950 28 6 0 1.278431 9.746366 0.649438 29 6 0 0.303686 10.525238 0.045846 30 6 0 -0.815983 10.874538 0.793112 31 6 0 -0.919922 10.436976 2.102819 32 1 0 3.980003 11.816088 6.168297 33 1 0 0.898822 12.558080 3.475551 34 1 0 0.937432 8.020060 5.322182 35 1 0 -2.212723 8.960754 4.132453 36 1 0 -2.731563 7.071890 8.950865 37 1 0 -1.022503 6.791911 10.479753 38 1 0 0.628918 5.756602 11.979916 39 1 0 3.195495 4.970225 8.619797 40 1 0 1.519464 5.989446 7.109495 41 1 0 1.954062 8.706402 2.404499 42 1 0 0.422925 10.848256 -0.982154 43 1 0 -1.610940 11.481383 0.373722 44 1 0 -0.936729 11.089846 4.817269 45 1 0 -0.268722 10.108208 6.135431 46 1 0 -0.459659 6.501022 3.633312 47 1 0 -2.235879 6.493297 3.632631 48 1 0 -1.352923 7.413230 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895343 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643138 4.240032 4.786258 0.000000 5 N 5.428763 3.910765 5.599859 2.830062 0.000000 6 N 5.889427 5.207526 6.239350 3.088717 1.348141 7 N 7.615200 5.381390 5.631211 4.453836 2.190053 8 N 2.554263 5.259069 7.418985 2.777164 4.355299 9 N 9.345456 12.692559 13.184668 9.037280 10.146703 10 C 7.175878 5.882715 6.204448 4.042415 2.078711 11 C 6.595925 4.072117 5.207731 3.765384 1.346357 12 C 4.081882 3.015543 5.818300 2.420415 1.442326 13 C 4.030197 2.884441 4.876901 1.399904 2.493155 14 C 2.843374 3.000781 5.875932 2.435504 3.840993 15 C 3.714420 3.809952 5.600351 2.946550 5.045222 16 C 1.736837 4.217764 7.161906 2.937455 4.248521 17 C 1.714132 6.318393 9.529202 4.990245 5.899995 18 C 2.541608 6.339328 8.787725 4.090030 5.314924 19 C 8.186565 11.574888 12.281268 8.002254 9.145317 20 C 3.981020 7.626405 9.492824 4.770566 6.023310 21 C 4.698407 8.714642 10.847457 6.093187 7.018238 22 C 6.072018 9.942525 11.648586 6.981187 7.928386 23 C 6.761972 10.214460 11.237228 6.787203 7.975298 24 C 6.292203 9.307535 9.934864 5.628949 7.112755 25 C 4.977263 7.986172 8.992216 4.490030 6.088283 26 C 5.254880 2.374472 3.622399 2.352801 3.023927 27 C 6.417189 3.623743 2.345918 2.641597 3.659007 28 C 7.585369 4.078370 1.340210 4.026918 4.681720 29 C 7.825732 3.615655 2.348485 4.938827 5.162397 30 C 6.908517 2.342898 3.605785 4.790582 4.731324 31 C 5.588281 1.354314 4.064524 3.680152 3.700756 32 H 7.951328 6.957731 6.870848 4.772580 3.120538 33 H 6.798894 3.475850 4.959142 4.242341 2.136643 34 H 4.129970 4.780562 5.734733 0.975038 3.180701 35 H 2.836822 2.279380 6.220425 3.353465 4.120370 36 H 2.449980 7.227524 10.608649 6.054381 6.824130 37 H 4.422722 8.720479 11.371744 6.593353 7.268597 38 H 6.770979 10.804699 12.696587 8.003245 8.778443 39 H 7.117955 9.751406 9.779174 5.816412 7.441108 40 H 4.918273 7.366369 7.982897 3.637237 5.587788 41 H 6.558437 4.511712 2.591184 2.240932 3.759061 42 H 8.859642 4.504206 2.590779 5.982508 6.131606 43 H 7.345511 2.553446 4.506269 5.759952 5.464941 44 H 4.159730 2.309263 6.124347 3.357273 2.074355 45 H 3.480468 3.831552 6.766402 2.732966 2.038050 46 H 4.210503 4.649885 5.477946 2.605015 5.157841 47 H 3.467463 4.391935 6.575045 3.931240 5.952274 48 H 4.608098 3.475535 4.880059 3.343438 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400901 6.393850 0.000000 9 N 9.142159 11.203697 7.629443 0.000000 10 C 1.320518 1.357098 5.688196 9.888899 0.000000 11 C 2.202635 1.319045 5.642829 11.302003 2.083065 12 C 2.424726 3.598270 3.370550 10.047359 3.463700 13 C 3.299935 4.399369 2.972978 10.018950 4.284466 14 C 4.596135 5.887068 2.477997 10.049375 5.713206 15 C 5.726454 6.913519 3.170749 10.356390 6.764270 16 C 4.676546 6.406696 1.303203 8.889420 5.947621 17 C 5.975415 8.007200 2.305106 7.757367 7.291892 18 C 5.188843 7.325045 1.377267 6.860369 6.489283 19 C 8.204547 10.327904 6.484382 1.161955 9.037658 20 C 5.575126 7.814121 2.460772 5.391485 6.785896 21 C 6.483126 8.741909 3.729979 4.830108 7.650663 22 C 7.210688 9.459058 4.874384 3.508066 8.265133 23 C 7.144368 9.338951 5.086785 2.591487 8.099624 24 C 6.326097 8.471268 4.247745 3.511161 7.281097 25 C 5.489953 7.669993 2.867016 4.833461 6.583443 26 C 4.052589 4.377411 4.430648 11.359810 4.677867 27 C 4.432781 4.465470 5.192092 11.536372 4.800266 28 C 5.526316 5.056436 6.541477 12.852860 5.662852 29 C 6.218797 5.539672 7.211679 13.937238 6.347841 30 C 5.954710 5.464548 6.689221 13.801444 6.255258 31 C 4.940250 4.905895 5.362567 12.578077 5.471476 32 H 2.099149 2.149025 6.299693 9.571778 1.081551 33 H 3.231344 2.146615 6.146473 12.253241 3.143435 34 H 3.187574 4.945535 1.946078 8.173034 4.307433 35 H 5.079533 6.140741 3.321553 10.945194 6.141513 36 H 6.842144 8.897627 3.348334 7.711067 8.143264 37 H 6.846252 9.068720 4.070308 5.634066 8.042706 38 H 8.040129 10.272342 5.833909 3.486968 9.063631 39 H 6.593940 8.614420 4.888412 3.493188 7.423656 40 H 5.083964 7.150137 2.517600 5.649186 6.152430 41 H 4.212694 4.502219 4.937282 10.732070 4.582522 42 H 7.168644 6.268581 8.285431 14.940508 7.177305 43 H 6.750394 6.149133 7.447539 14.710355 7.029479 44 H 3.252658 3.966349 4.092028 10.983470 4.115275 45 H 2.499603 4.181590 2.757094 9.226311 3.733248 46 H 5.616742 6.922437 2.988383 9.630112 6.632280 47 H 6.621224 7.907314 3.466610 10.528619 7.723574 48 H 6.082937 6.931980 4.178304 11.320479 6.979503 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789909 2.544335 1.564404 0.000000 15 C 5.876124 3.915066 2.558298 1.532824 0.000000 16 C 5.438843 2.965329 2.520205 1.502949 2.479451 17 C 7.199338 4.781331 4.814837 3.912039 4.671485 18 C 6.650010 4.379675 4.270404 3.668770 4.344787 19 C 10.339986 8.969254 8.934644 8.918503 9.256082 20 C 7.357542 5.361035 5.284903 4.931627 5.474781 21 C 8.350079 6.404439 6.529813 6.143839 6.764961 22 C 9.225856 7.485410 7.597327 7.341613 7.879004 23 C 9.221966 7.678016 7.633453 7.540952 7.927172 24 C 8.330864 6.832243 6.601528 6.595635 6.864941 25 C 7.356082 5.632137 5.345011 5.233720 5.555900 26 C 3.298951 2.513352 1.523504 2.534425 2.996703 27 C 3.692843 3.577507 2.531400 3.620876 3.664958 28 C 4.364696 4.718065 3.806381 4.768733 4.660621 29 C 4.694483 5.077070 4.349244 5.121833 5.100182 30 C 4.385032 4.390930 3.847891 4.419905 4.641338 31 C 3.694946 3.108596 2.562016 3.122309 3.617979 32 H 3.127292 4.449467 5.211950 6.614540 7.613454 33 H 1.081274 2.862499 3.565358 4.867864 5.896544 34 H 4.319606 2.641005 1.922197 2.495932 3.092949 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120581 5.739838 5.874182 4.948420 5.670944 37 H 8.597379 6.555543 6.819643 6.309429 7.043483 38 H 10.066396 8.347920 8.559997 8.273922 8.859049 39 H 8.575933 7.290228 6.944062 7.072385 7.207176 40 H 6.800418 5.141201 4.625483 4.606914 4.781949 41 H 3.958447 3.814233 2.720999 3.861316 3.816820 42 H 5.527207 6.124727 5.433033 6.173279 6.065525 43 H 5.046051 5.072062 4.696867 5.094051 5.354543 44 H 2.737171 1.091733 2.187179 2.822343 4.230731 45 H 3.304064 1.091687 2.177098 2.725872 4.169096 46 H 6.037627 4.212892 2.775798 2.166054 1.092270 47 H 6.835513 4.711342 3.511588 2.172276 1.093154 48 H 5.862115 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736600 6.609416 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719889 3.028169 2.501874 3.717026 1.401721 22 C 5.975392 4.405038 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539159 4.940820 3.761742 2.452864 2.422912 25 C 4.155849 3.760970 2.484479 3.718940 1.401057 26 C 3.860925 6.241461 5.756237 10.303385 6.767303 27 C 4.871779 7.237148 6.558571 10.544728 7.379529 28 C 6.126220 8.528826 7.911000 11.881646 8.759518 29 C 6.573416 8.982526 8.552617 12.926349 9.551941 30 C 5.866609 8.207761 7.960503 12.739917 9.094977 31 C 4.524249 6.845514 6.606874 11.496171 7.764936 32 H 6.725867 7.877759 6.987801 8.813938 7.070893 33 H 5.727968 7.630230 7.210918 11.262508 8.065104 34 H 2.456059 4.205530 3.190604 7.111627 3.797167 35 H 2.118325 4.257905 4.329101 9.800715 5.699420 36 H 3.490891 1.080445 2.213722 6.603314 2.937509 37 H 4.826298 2.740796 2.728042 4.582950 2.161411 38 H 6.864650 5.070204 4.647975 2.671216 3.407150 39 H 6.181636 5.880391 4.631824 2.673888 3.406765 40 H 3.774266 4.029581 2.682802 4.594297 2.149950 41 H 4.890214 7.137729 6.282739 9.783462 6.917246 42 H 7.638275 10.049653 9.629618 13.945273 10.622948 43 H 6.510044 8.764541 8.659185 13.630697 9.868275 44 H 3.390488 5.145714 5.013305 9.889684 6.133424 45 H 2.544604 3.911681 3.527767 8.134127 4.477006 46 H 2.764364 4.799042 4.188171 8.566993 5.082384 47 H 2.690586 4.481862 4.391372 9.420259 5.574254 48 H 3.434104 5.704699 5.401276 10.236059 6.523414 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411103 1.385688 0.000000 26 C 8.038618 9.082134 9.040802 7.933310 6.720630 27 C 8.709908 9.620542 9.380321 8.159954 7.072456 28 C 10.092799 11.004245 10.740708 9.499025 8.435216 29 C 10.848368 11.859524 11.722818 10.536123 9.391035 30 C 10.325788 11.436411 11.462139 10.369919 9.136562 31 C 8.970681 10.104626 10.190675 9.150091 7.885554 32 H 7.840391 8.285877 8.018255 7.258082 6.753659 33 H 9.088115 10.046881 10.095822 9.184187 8.130571 34 H 5.124182 6.015116 5.859969 4.742166 3.554186 35 H 6.800232 8.070057 8.399886 7.542154 6.167018 36 H 2.929702 4.249389 5.271433 5.282844 4.286899 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395171 2.144104 1.084245 41 H 8.265349 9.061327 8.689751 7.417589 6.431380 42 H 11.926141 12.926475 12.761288 11.554232 10.430769 43 H 11.052201 12.215077 12.324288 11.278330 10.012380 44 H 7.098587 8.256962 8.569972 7.790995 6.554264 45 H 5.418215 6.521697 6.823468 6.103146 4.910137 46 H 6.438663 7.423653 7.301261 6.143086 4.914316 47 H 6.771780 7.924889 8.077522 7.111266 5.801548 48 H 7.828309 8.929716 8.929477 7.816238 6.535103 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654299 5.645108 6.483830 7.257135 7.265027 33 H 3.118525 3.594309 4.004592 4.031068 3.601437 34 H 3.194575 3.607868 4.993091 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295134 8.312993 9.599301 10.021862 9.202093 37 H 8.338165 9.150217 10.519421 11.160777 10.513873 38 H 10.060652 10.644288 12.029955 12.855648 12.386508 39 H 8.159249 8.201694 9.487533 10.617597 10.592916 40 H 5.900303 6.136279 7.476957 8.482138 8.319563 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962246 4.031721 45 H 3.458956 4.487682 5.711457 6.130629 5.424678 46 H 3.320372 3.653661 4.738852 5.444899 5.226982 47 H 4.006633 4.726718 5.642010 5.964140 5.410568 48 H 2.663785 3.188629 3.929210 4.240279 3.854500 31 32 33 34 35 31 C 0.000000 32 H 6.514548 0.000000 33 H 3.113086 4.158739 0.000000 34 H 4.433457 4.937913 4.899506 0.000000 35 H 2.823116 7.116703 4.801457 3.496260 0.000000 36 H 7.842294 8.677282 8.559032 5.246703 5.201355 37 H 9.136195 8.297956 9.273567 5.652454 6.812395 38 H 11.039105 9.040025 10.892987 7.038739 8.940032 39 H 9.449498 7.313765 9.450583 5.027386 8.081423 40 H 7.127267 6.394518 7.532442 2.767064 5.623226 41 H 3.368335 5.285902 4.134743 3.165039 4.518033 42 H 3.389608 8.044778 4.798032 6.928784 6.055453 43 H 2.134963 8.059018 4.132738 6.554556 4.565498 44 H 2.791910 5.150433 2.706504 3.631942 2.574911 45 H 4.098062 4.579257 3.799998 2.544905 3.017899 46 H 4.248056 7.374732 6.209533 2.666762 3.061480 47 H 4.429974 8.567316 6.828807 3.905827 2.517678 48 H 3.069198 7.874703 5.717739 3.760581 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310146 0.000000 38 H 4.711471 2.459582 0.000000 39 H 6.297350 4.956762 4.300710 0.000000 40 H 4.757474 4.296998 4.956641 2.475662 0.000000 41 H 8.214719 8.816742 10.106727 7.357316 5.450478 42 H 11.084971 12.244121 13.927764 11.594647 9.501853 43 H 9.709109 11.156580 13.133690 11.553993 9.237502 44 H 6.037551 7.109384 9.066325 8.305676 6.107476 45 H 4.817830 5.517169 7.341678 6.676207 4.594628 46 H 5.810664 6.875695 8.450145 6.369342 4.032678 47 H 5.372531 6.960211 8.855899 7.529369 5.142476 48 H 6.701195 8.108442 9.920200 8.081988 5.695538 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456336 5.961570 4.511426 0.000000 45 H 4.563516 7.189301 6.073257 1.774091 0.000000 46 H 3.492811 6.401556 6.062538 4.763051 4.394184 47 H 4.895074 6.879763 5.990996 4.921323 4.816773 48 H 3.550837 5.138570 4.553018 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312742 0.0724252 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435183239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000033 -0.000021 0.000029 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 5 cycles NFock= 5 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 -0.000000278 -0.000001261 -0.000001011 2 9 0.000000001 -0.000000388 -0.000000309 3 9 0.000001209 0.000001329 0.000000450 4 8 0.000000535 0.000000260 -0.000000119 5 7 -0.000000981 0.000000666 0.000000527 6 7 -0.000000587 0.000000444 0.000000705 7 7 -0.000000846 0.000001054 0.000001318 8 7 -0.000000215 -0.000000331 -0.000000346 9 7 -0.000000525 0.000000221 0.000000042 10 6 -0.000001062 0.000000654 0.000001011 11 6 -0.000000937 -0.000000062 0.000000976 12 6 -0.000000396 -0.000000653 -0.000000056 13 6 -0.000000127 0.000000781 0.000000060 14 6 0.000000401 -0.000000512 -0.000000395 15 6 0.000000896 -0.000000150 -0.000000398 16 6 0.000000298 -0.000000501 -0.000000438 17 6 -0.000000326 -0.000000828 -0.000000854 18 6 0.000000060 -0.000000899 -0.000000596 19 6 0.000000431 -0.000000331 0.000000436 20 6 -0.000000050 -0.000000572 -0.000000073 21 6 -0.000000488 -0.000000736 -0.000000687 22 6 -0.000000266 -0.000000673 -0.000000431 23 6 -0.000000574 -0.000000049 0.000000057 24 6 -0.000000004 0.000000096 -0.000000051 25 6 0.000000085 -0.000000076 -0.000000182 26 6 0.000000360 0.000000100 0.000000123 27 6 0.000000711 0.000000662 0.000000297 28 6 0.000000375 0.000001085 0.000000757 29 6 0.000000849 0.000000700 0.000000029 30 6 0.000000451 0.000000260 0.000000152 31 6 0.000000028 0.000000323 0.000000102 32 1 -0.000001121 0.000001056 0.000001287 33 1 -0.000000747 0.000000541 0.000000607 34 1 0.000000093 0.000000163 0.000000291 35 1 0.000000073 -0.000000481 -0.000000563 36 1 -0.000000255 -0.000001421 -0.000000921 37 1 -0.000000643 -0.000001044 -0.000000586 38 1 -0.000000650 -0.000000835 -0.000000262 39 1 0.000000369 0.000000357 0.000000213 40 1 0.000000326 0.000000126 -0.000000069 41 1 0.000000670 0.000000960 0.000000410 42 1 0.000000797 0.000000921 0.000000404 43 1 0.000000270 0.000000140 -0.000000025 44 1 -0.000000653 -0.000000222 -0.000000080 45 1 -0.000000644 -0.000000213 0.000000195 46 1 0.000001020 0.000000022 -0.000000523 47 1 0.000000987 -0.000000575 -0.000000916 48 1 0.000001078 -0.000000107 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 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 0.000000449 RMS 0.000000097 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= -2.46D-11 DEPred=-3.20D-11 R= 7.68D-01 Trust test= 7.68D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00223 0.00250 0.00318 0.00357 0.00766 Eigenvalues --- 0.00971 0.01037 0.01297 0.01411 0.01629 Eigenvalues --- 0.01804 0.01885 0.02030 0.02062 0.02078 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02192 Eigenvalues --- 0.02200 0.02213 0.02214 0.02232 0.02238 Eigenvalues --- 0.02248 0.02263 0.02272 0.02298 0.02369 Eigenvalues --- 0.02447 0.02492 0.02674 0.03203 0.04397 Eigenvalues --- 0.04747 0.04863 0.05115 0.05396 0.05542 Eigenvalues --- 0.05625 0.05986 0.06292 0.06596 0.07293 Eigenvalues --- 0.07442 0.08326 0.08477 0.09553 0.12625 Eigenvalues --- 0.15037 0.15527 0.15689 0.15920 0.15951 Eigenvalues --- 0.15997 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16013 0.16040 0.16171 0.16620 0.18687 Eigenvalues --- 0.19078 0.19345 0.20625 0.21945 0.22153 Eigenvalues --- 0.22251 0.22977 0.23369 0.23501 0.23797 Eigenvalues --- 0.24093 0.24651 0.24708 0.24934 0.24981 Eigenvalues --- 0.25030 0.25261 0.25720 0.25845 0.26732 Eigenvalues --- 0.27205 0.28957 0.29290 0.30391 0.31400 Eigenvalues --- 0.31840 0.33718 0.34114 0.34419 0.34510 Eigenvalues --- 0.34554 0.34655 0.34703 0.34819 0.35345 Eigenvalues --- 0.35420 0.35454 0.35475 0.35496 0.35543 Eigenvalues --- 0.35666 0.35876 0.35967 0.36280 0.36989 Eigenvalues --- 0.39264 0.40399 0.41089 0.42155 0.42481 Eigenvalues --- 0.43040 0.43936 0.45536 0.45851 0.46722 Eigenvalues --- 0.46820 0.46891 0.47055 0.47280 0.47786 Eigenvalues --- 0.47882 0.48194 0.49411 0.51798 0.52500 Eigenvalues --- 0.53142 0.53898 0.54494 0.56301 0.59519 Eigenvalues --- 0.64016 0.67743 1.27025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.16876285D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22825805D-03 Quartic linear search produced a step of -0.28005. Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54425 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 -0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 -0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 -0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 -0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 -0.00000 -0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91142 -0.00000 0.00000 -0.00000 0.00000 1.91142 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 -0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 -0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 -0.00000 0.00000 2.13898 A41 2.16198 -0.00000 -0.00000 0.00000 -0.00000 2.16198 A42 1.92766 0.00000 -0.00000 0.00000 0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24681 -0.00000 -0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 -0.00000 0.00000 0.00000 2.20516 A48 2.11623 -0.00000 -0.00000 0.00000 -0.00000 2.11623 A49 2.09257 0.00000 -0.00000 0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 0.00000 2.07438 A51 2.10890 0.00000 -0.00000 0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 -0.00000 0.00000 -0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A54 2.09132 0.00000 -0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 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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=-1.559389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972128 6.683885 2 9 0 -2.022713 10.800298 2.799962 3 9 0 2.363345 9.401654 -0.057884 4 8 0 1.083661 8.433638 4.451396 5 7 0 1.115818 11.188022 5.100698 6 7 0 2.092493 10.915184 5.989040 7 7 0 2.736852 12.567152 4.584381 8 7 0 -0.483747 7.382302 6.488687 9 7 0 3.757624 4.217075 11.984188 10 6 0 3.038588 11.766963 5.638121 11 6 0 1.518644 12.169498 4.271777 12 6 0 -0.113279 10.433298 5.104929 13 6 0 -0.057448 9.194437 4.170706 14 6 0 -1.348440 8.333700 4.370289 15 6 0 -1.349806 7.107178 3.450945 16 6 0 -1.467943 7.888972 5.800950 17 6 0 -2.181509 7.280186 8.044544 18 6 0 -0.860947 7.037299 7.767577 19 6 0 2.977505 4.699711 11.271015 20 6 0 0.126032 6.446918 8.681545 21 6 0 -0.110941 6.377349 10.061336 22 6 0 0.818085 5.803868 10.912870 23 6 0 2.015377 5.291682 10.394974 24 6 0 2.267414 5.364855 9.019372 25 6 0 1.329232 5.937651 8.175661 26 6 0 0.054291 9.652224 2.721911 27 6 0 1.172036 9.309946 1.960953 28 6 0 1.278438 9.746371 0.649441 29 6 0 0.303691 10.525240 0.045847 30 6 0 -0.815980 10.874535 0.793110 31 6 0 -0.919922 10.436972 2.102816 32 1 0 3.979994 11.816090 6.168304 33 1 0 0.898815 12.558083 3.475557 34 1 0 0.937430 8.020061 5.322183 35 1 0 -2.212725 8.960750 4.132450 36 1 0 -2.731555 7.071907 8.950871 37 1 0 -1.022484 6.791944 10.479756 38 1 0 0.628936 5.756630 11.979917 39 1 0 3.195480 4.970190 8.619789 40 1 0 1.519451 5.989417 7.109488 41 1 0 1.954067 8.706409 2.404505 42 1 0 0.422932 10.848258 -0.982152 43 1 0 -1.610939 11.481378 0.373718 44 1 0 -0.936734 11.089843 4.817263 45 1 0 -0.268732 10.108208 6.135429 46 1 0 -0.459655 6.501020 3.633311 47 1 0 -2.235875 6.493291 3.632630 48 1 0 -1.352920 7.413225 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895340 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428751 3.910767 5.599857 2.830063 0.000000 6 N 5.889415 5.207528 6.239345 3.088715 1.348142 7 N 7.615188 5.381393 5.631208 4.453836 2.190054 8 N 2.554263 5.259069 7.418984 2.777163 4.355298 9 N 9.345457 12.692563 13.184664 9.037281 10.146707 10 C 7.175865 5.882717 6.204443 4.042413 2.078711 11 C 6.595913 4.072120 5.207729 3.765384 1.346356 12 C 4.081872 3.015544 5.818298 2.420415 1.442326 13 C 4.030193 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840992 15 C 3.714425 3.809950 5.600357 2.946551 5.045223 16 C 1.736837 4.217763 7.161907 2.937455 4.248518 17 C 1.714132 6.318390 9.529201 4.990241 5.899980 18 C 2.541609 6.339327 8.787723 4.090027 5.314917 19 C 8.186567 11.574891 12.281263 8.002254 9.145319 20 C 3.981021 7.626404 9.492821 4.770563 6.023304 21 C 4.698408 8.714638 10.847448 6.093179 7.018221 22 C 6.072019 9.942522 11.648577 6.981181 7.928373 23 C 6.761973 10.214462 11.237223 6.787202 7.975298 24 C 6.292203 9.307540 9.934865 5.628953 7.112767 25 C 4.977263 7.986176 8.992217 4.490034 6.088294 26 C 5.254878 2.374472 3.622399 2.352800 3.023928 27 C 6.417188 3.623743 2.345918 2.641596 3.659007 28 C 7.585369 4.078370 1.340210 4.026917 4.681719 29 C 7.825733 3.615655 2.348484 4.938827 5.162398 30 C 6.908516 2.342898 3.605784 4.790581 4.731325 31 C 5.588279 1.354314 4.064524 3.680152 3.700758 32 H 7.951316 6.957734 6.870842 4.772578 3.120538 33 H 6.798885 3.475855 4.959143 4.242343 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180700 35 H 2.836822 2.279379 6.220427 3.353466 4.120369 36 H 2.449981 7.227520 10.608648 6.054376 6.824112 37 H 4.422723 8.720470 11.371732 6.593341 7.268569 38 H 6.770981 10.804694 12.696576 8.003236 8.778424 39 H 7.117955 9.751415 9.779178 5.816421 7.441130 40 H 4.918272 7.366378 7.982903 3.637250 5.587812 41 H 6.558437 4.511712 2.591184 2.240931 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131607 43 H 7.345510 2.553446 4.506269 5.759951 5.464943 44 H 4.159722 2.309262 6.124342 3.357273 2.074355 45 H 3.480453 3.831551 6.766401 2.732969 2.038050 46 H 4.210509 4.649883 5.477950 2.605015 5.157841 47 H 3.467472 4.391934 6.575052 3.931240 5.952274 48 H 4.608102 3.475534 4.880066 3.343439 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400899 6.393849 0.000000 9 N 9.142162 11.203700 7.629445 0.000000 10 C 1.320518 1.357098 5.688194 9.888902 0.000000 11 C 2.202635 1.319046 5.642828 11.302006 2.083065 12 C 2.424726 3.598270 3.370550 10.047364 3.463700 13 C 3.299933 4.399369 2.972978 10.018952 4.284465 14 C 4.596133 5.887068 2.477996 10.049376 5.713205 15 C 5.726452 6.913520 3.170746 10.356388 6.764269 16 C 4.676542 6.406692 1.303203 8.889421 5.947617 17 C 5.975399 8.007185 2.305105 7.757367 7.291875 18 C 5.188833 7.325037 1.377267 6.860370 6.489274 19 C 8.204548 10.327904 6.484383 1.161955 9.037658 20 C 5.575118 7.814114 2.460772 5.391485 6.785888 21 C 6.483106 8.741888 3.729978 4.830108 7.650640 22 C 7.210671 9.459041 4.874384 3.508066 8.265114 23 C 7.144366 9.338949 5.086786 2.591488 8.099621 24 C 6.326110 8.471281 4.247746 3.511162 7.281109 25 C 5.489964 7.670004 2.867018 4.833462 6.583455 26 C 4.052588 4.377412 4.430647 11.359810 4.677866 27 C 4.432777 4.465469 5.192091 11.536370 4.800262 28 C 5.526312 5.056434 6.541476 12.852858 5.662848 29 C 6.218795 5.539673 7.211678 13.937237 6.347840 30 C 5.954709 5.464550 6.689220 13.801444 6.255259 31 C 4.940250 4.905897 5.362567 12.578079 5.471477 32 H 2.099149 2.149025 6.299691 9.571781 1.081551 33 H 3.231344 2.146615 6.146474 12.253245 3.143435 34 H 3.187571 4.945534 1.946077 8.173035 4.307430 35 H 5.079532 6.140740 3.321553 10.945195 6.141511 36 H 6.842124 8.897608 3.348333 7.711066 8.143243 37 H 6.846220 9.068687 4.070306 5.634066 8.042670 38 H 8.040105 10.272316 5.833908 3.486967 9.063603 39 H 6.593964 8.614446 4.888414 3.493189 7.423683 40 H 5.083990 7.150162 2.517603 5.649187 6.152457 41 H 4.212688 4.502216 4.937281 10.732067 4.582515 42 H 7.168643 6.268582 8.285430 14.940506 7.177304 43 H 6.750394 6.149136 7.447538 14.710356 7.029481 44 H 3.252659 3.966348 4.092031 10.983477 4.115275 45 H 2.499606 4.181590 2.757097 9.226319 3.733250 46 H 5.616739 6.922438 2.988379 9.630109 6.632279 47 H 6.621222 7.907315 3.466606 10.528615 7.723573 48 H 6.082937 6.931984 4.178302 11.320476 6.979504 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368274 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876125 3.915065 2.558299 1.532824 0.000000 16 C 5.438839 2.965326 2.520204 1.502949 2.479451 17 C 7.199324 4.781321 4.814832 3.912039 4.671489 18 C 6.650003 4.379670 4.270402 3.668770 4.344787 19 C 10.339987 8.969258 8.934645 8.918503 9.256080 20 C 7.357536 5.361033 5.284902 4.931627 5.474779 21 C 8.350061 6.404428 6.529806 6.143837 6.764961 22 C 9.225841 7.485402 7.597321 7.341611 7.879003 23 C 9.221965 7.678018 7.633453 7.540952 7.927169 24 C 8.330875 6.832253 6.601533 6.595636 6.864936 25 C 7.356092 5.632146 5.345016 5.233721 5.555895 26 C 3.298952 2.513351 1.523503 2.534425 2.996704 27 C 3.692842 3.577505 2.531399 3.620878 3.664962 28 C 4.364695 4.718062 3.806380 4.768735 4.660625 29 C 4.694484 5.077069 4.349244 5.121834 5.100185 30 C 4.385034 4.390930 3.847890 4.419906 4.641340 31 C 3.694948 3.108595 2.562016 3.122309 3.617980 32 H 3.127292 4.449468 5.211948 6.614538 7.613453 33 H 1.081274 2.862499 3.565360 4.867866 5.896547 34 H 4.319605 2.641005 1.922197 2.495932 3.092949 35 H 4.923270 2.742588 2.168246 1.093959 2.155181 36 H 8.120563 5.739825 5.874177 4.948420 5.670949 37 H 8.597350 6.555523 6.819632 6.309425 7.043486 38 H 10.066374 8.347908 8.559989 8.273920 8.859050 39 H 8.575956 7.290245 6.944072 7.072387 7.207169 40 H 6.800441 5.141220 4.625494 4.606916 4.781941 41 H 3.958445 3.814231 2.720998 3.861318 3.816825 42 H 5.527208 6.124726 5.433032 6.173280 6.065528 43 H 5.046054 5.072062 4.696866 5.094051 5.354544 44 H 2.737169 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725870 4.169095 46 H 6.037628 4.212891 2.775798 2.166054 1.092270 47 H 6.835514 4.711341 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824822 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028170 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429535 2.800006 24 C 5.539160 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484480 3.718941 1.401057 26 C 3.860924 6.241457 5.756235 10.303385 6.767301 27 C 4.871779 7.237145 6.558569 10.544725 7.379526 28 C 6.126220 8.528824 7.910998 11.881643 8.759515 29 C 6.573416 8.982524 8.552615 12.926348 9.551939 30 C 5.866609 8.207759 7.960502 12.739917 9.094976 31 C 4.524248 6.845511 6.606873 11.496172 7.764935 32 H 6.725862 7.877742 6.987792 8.813938 7.070885 33 H 5.727966 7.630218 7.210912 11.262510 8.065100 34 H 2.456058 4.205526 3.190601 7.111627 3.797164 35 H 2.118325 4.257904 4.329101 9.800716 5.699420 36 H 3.490890 1.080444 2.213721 6.603314 2.937508 37 H 4.826296 2.740798 2.728041 4.582951 2.161411 38 H 6.864650 5.070206 4.647976 2.671216 3.407150 39 H 6.181638 5.880391 4.631825 2.673888 3.406765 40 H 3.774268 4.029580 2.682802 4.594298 2.149950 41 H 4.890214 7.137727 6.282736 9.783458 6.917242 42 H 7.638276 10.049651 9.629616 13.945271 10.622946 43 H 6.510044 8.764538 8.659184 13.630697 9.868274 44 H 3.390487 5.145706 5.013304 9.889691 6.133425 45 H 2.544600 3.911667 3.527762 8.134134 4.477006 46 H 2.764364 4.799047 4.188171 8.566989 5.082383 47 H 2.690587 4.481869 4.391373 9.420255 5.574253 48 H 3.434104 5.704702 5.401276 10.236057 6.523413 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038611 9.082128 9.040800 7.933314 6.720633 27 C 8.709900 9.620535 9.380318 8.159955 7.072459 28 C 10.092791 11.004237 10.740704 9.499026 8.435218 29 C 10.848361 11.859517 11.722816 10.536125 9.391037 30 C 10.325782 11.436406 11.462139 10.369922 9.136565 31 C 8.970676 10.104621 10.190675 9.150095 7.885558 32 H 7.840367 8.285855 8.018252 7.258096 6.753670 33 H 9.088100 10.046869 10.095822 9.184198 8.130581 34 H 5.124174 6.015110 5.859968 4.742171 3.554191 35 H 6.800231 8.070056 8.399887 7.542155 6.167020 36 H 2.929704 4.249390 5.271432 5.282842 4.286896 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265340 9.061318 8.689747 7.417590 6.431382 42 H 11.926134 12.926468 12.761285 11.554233 10.430770 43 H 11.052196 12.215073 12.324287 11.278333 10.012383 44 H 7.098580 8.256958 8.569976 7.791007 6.554275 45 H 5.418205 6.521691 6.823473 6.103160 4.910150 46 H 6.438664 7.423653 7.301257 6.143080 4.914310 47 H 6.771784 7.924890 8.077519 7.111257 5.801539 48 H 7.828309 8.929716 8.929474 7.816234 6.535098 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654298 5.645103 6.483825 7.257133 7.265027 33 H 3.118529 3.594311 4.004594 4.031072 3.601441 34 H 3.194574 3.607867 4.993090 5.875140 5.633380 35 H 2.758101 4.036576 4.993672 5.047802 4.094467 36 H 7.295130 8.312990 9.599299 10.021860 9.202091 37 H 8.338154 9.150205 10.519409 11.160766 10.513863 38 H 10.060644 10.644278 12.029945 12.855639 12.386501 39 H 8.159257 8.201701 9.487538 10.617603 10.592922 40 H 5.900312 6.136287 7.476964 8.482145 8.319570 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907407 4.962242 4.031717 45 H 3.458956 4.487682 5.711456 6.130628 5.424677 46 H 3.320373 3.653664 4.738855 5.444900 5.226982 47 H 4.006636 4.726723 5.642015 5.964144 5.410571 48 H 2.663787 3.188635 3.929217 4.240284 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.514548 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937910 4.899507 0.000000 35 H 2.823116 7.116701 4.801458 3.496260 0.000000 36 H 7.842291 8.677260 8.559017 5.246697 5.201355 37 H 9.136185 8.297919 9.273541 5.652442 6.812392 38 H 11.039098 9.039994 10.892968 7.038730 8.940031 39 H 9.449506 7.313794 9.450604 5.027395 8.081426 40 H 7.127275 6.394546 7.532464 2.767078 5.623229 41 H 3.368335 5.285895 4.134744 3.165039 4.518035 42 H 3.389608 8.044776 4.798035 6.928784 6.055455 43 H 2.134963 8.059019 4.132743 6.554556 4.565499 44 H 2.791906 5.150434 2.706500 3.631942 2.574910 45 H 4.098061 4.579260 3.799997 2.544908 3.017895 46 H 4.248056 7.374730 6.209536 2.666762 3.061480 47 H 4.429976 8.567314 6.828811 3.905827 2.517679 48 H 3.069200 7.874704 5.717745 3.760582 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310150 0.000000 38 H 4.711473 2.459582 0.000000 39 H 6.297347 4.956761 4.300709 0.000000 40 H 4.757471 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816729 10.106715 7.357322 5.450487 42 H 11.084970 12.244111 13.927755 11.594652 9.501859 43 H 9.709107 11.156571 13.133683 11.553999 9.237509 44 H 6.037542 7.109369 9.066317 8.305694 6.107494 45 H 4.817814 5.517148 7.341667 6.676229 4.594651 46 H 5.810670 6.875698 8.450147 6.369334 4.032667 47 H 5.372540 6.960219 8.855903 7.529357 5.142461 48 H 6.701200 8.108443 9.920200 8.081982 5.695532 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961566 4.511423 0.000000 45 H 4.563516 7.189301 6.073255 1.774091 0.000000 46 H 3.492816 6.401557 6.062538 4.763050 4.394184 47 H 4.895079 6.879768 5.990998 4.921323 4.816771 48 H 3.550845 5.138574 4.553019 4.418674 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0438422961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3460 3385. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2355 1319. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000052 -0.000001141 -0.000000853 2 9 -0.000000043 -0.000000323 -0.000000255 3 9 0.000001051 0.000001372 0.000000581 4 8 0.000000228 0.000000356 0.000000155 5 7 -0.000000694 0.000000257 0.000000410 6 7 -0.000000809 0.000000434 0.000000864 7 7 -0.000001030 0.000000744 0.000001123 8 7 0.000000152 -0.000000389 -0.000000357 9 7 -0.000000230 0.000000097 0.000000212 10 6 -0.000000994 0.000000837 0.000001026 11 6 -0.000000806 0.000000669 0.000000863 12 6 -0.000000548 -0.000000152 0.000000171 13 6 0.000000116 0.000000138 -0.000000007 14 6 0.000000270 -0.000000397 -0.000000392 15 6 0.000000943 -0.000000184 -0.000000575 16 6 0.000000063 -0.000000496 -0.000000553 17 6 -0.000000319 -0.000001144 -0.000000800 18 6 -0.000000104 -0.000000662 -0.000000449 19 6 -0.000000281 0.000000008 0.000000015 20 6 -0.000000111 -0.000000550 -0.000000308 21 6 -0.000000422 -0.000000710 -0.000000402 22 6 -0.000000382 -0.000000688 -0.000000281 23 6 -0.000000215 -0.000000180 -0.000000053 24 6 0.000000111 0.000000087 0.000000058 25 6 0.000000128 -0.000000178 -0.000000123 26 6 0.000000284 0.000000302 0.000000089 27 6 0.000000596 0.000000748 0.000000284 28 6 0.000000730 0.000000962 0.000000435 29 6 0.000000669 0.000000755 0.000000271 30 6 0.000000400 0.000000315 0.000000049 31 6 0.000000207 0.000000094 -0.000000007 32 1 -0.000001158 0.000000975 0.000001313 33 1 -0.000000729 0.000000421 0.000000717 34 1 0.000000190 0.000000173 0.000000092 35 1 0.000000173 -0.000000614 -0.000000554 36 1 -0.000000368 -0.000001442 -0.000000923 37 1 -0.000000667 -0.000001097 -0.000000568 38 1 -0.000000707 -0.000000831 -0.000000331 39 1 0.000000304 0.000000425 0.000000181 40 1 0.000000364 0.000000148 -0.000000094 41 1 0.000000661 0.000000909 0.000000400 42 1 0.000000815 0.000000929 0.000000349 43 1 0.000000312 0.000000135 -0.000000040 44 1 -0.000000599 -0.000000301 0.000000059 45 1 -0.000000618 -0.000000238 0.000000114 46 1 0.000001033 0.000000003 -0.000000467 47 1 0.000001029 -0.000000507 -0.000000893 48 1 0.000001055 -0.000000072 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 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 0.000000079 RMS 0.000000022 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= -2.86D-11 DEPred=-1.56D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00202 0.00238 0.00317 0.00348 0.00768 Eigenvalues --- 0.00968 0.01057 0.01291 0.01433 0.01631 Eigenvalues --- 0.01804 0.01885 0.02032 0.02060 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02193 Eigenvalues --- 0.02201 0.02212 0.02214 0.02233 0.02238 Eigenvalues --- 0.02247 0.02263 0.02271 0.02298 0.02371 Eigenvalues --- 0.02445 0.02491 0.02675 0.03202 0.04400 Eigenvalues --- 0.04755 0.04856 0.05115 0.05399 0.05545 Eigenvalues --- 0.05625 0.05987 0.06311 0.06613 0.07299 Eigenvalues --- 0.07461 0.08347 0.08482 0.09560 0.12634 Eigenvalues --- 0.15161 0.15532 0.15734 0.15928 0.15957 Eigenvalues --- 0.15997 0.16002 0.16002 0.16007 0.16010 Eigenvalues --- 0.16012 0.16042 0.16176 0.16671 0.18705 Eigenvalues --- 0.19062 0.19364 0.20554 0.21955 0.22188 Eigenvalues --- 0.22259 0.22971 0.23389 0.23509 0.23809 Eigenvalues --- 0.24091 0.24652 0.24733 0.24940 0.24981 Eigenvalues --- 0.25041 0.25267 0.25783 0.25872 0.26794 Eigenvalues --- 0.27267 0.28974 0.29296 0.30404 0.31430 Eigenvalues --- 0.31847 0.33710 0.34097 0.34412 0.34507 Eigenvalues --- 0.34564 0.34688 0.34710 0.34820 0.35345 Eigenvalues --- 0.35421 0.35454 0.35483 0.35497 0.35542 Eigenvalues --- 0.35666 0.35873 0.35966 0.36274 0.37091 Eigenvalues --- 0.39291 0.40416 0.41089 0.42197 0.42493 Eigenvalues --- 0.43099 0.43959 0.45534 0.45938 0.46726 Eigenvalues --- 0.46800 0.46898 0.47043 0.47266 0.47768 Eigenvalues --- 0.47882 0.48204 0.49395 0.51818 0.52689 Eigenvalues --- 0.53230 0.53920 0.54498 0.56299 0.59517 Eigenvalues --- 0.64025 0.67769 1.27057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.99948774D-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= 2.02119802D-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 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 -0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 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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 0.000014 0.000004 NO Predicted change in Energy=-2.954492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972130 6.683885 2 9 0 -2.022714 10.800296 2.799961 3 9 0 2.363349 9.401659 -0.057882 4 8 0 1.083665 8.433642 4.451397 5 7 0 1.115813 11.188028 5.100697 6 7 0 2.092493 10.915192 5.989034 7 7 0 2.736839 12.567166 4.584377 8 7 0 -0.483745 7.382300 6.488687 9 7 0 3.757617 4.217062 11.984189 10 6 0 3.038583 11.766976 5.638113 11 6 0 1.518631 12.169509 4.271777 12 6 0 -0.113281 10.433299 5.104930 13 6 0 -0.057446 9.194438 4.170707 14 6 0 -1.348436 8.333697 4.370288 15 6 0 -1.349795 7.107174 3.450947 16 6 0 -1.467940 7.888971 5.800950 17 6 0 -2.181507 7.280187 8.044544 18 6 0 -0.860945 7.037298 7.767577 19 6 0 2.977499 4.699700 11.271016 20 6 0 0.126032 6.446915 8.681545 21 6 0 -0.110931 6.377369 10.061339 22 6 0 0.818093 5.803885 10.912874 23 6 0 2.015373 5.291674 10.394974 24 6 0 2.267401 5.364825 9.019369 25 6 0 1.329221 5.937624 8.175658 26 6 0 0.054293 9.652226 2.721912 27 6 0 1.172039 9.309949 1.960955 28 6 0 1.278440 9.746374 0.649443 29 6 0 0.303693 10.525241 0.045848 30 6 0 -0.815980 10.874535 0.793110 31 6 0 -0.919921 10.436972 2.102817 32 1 0 3.979991 11.816106 6.168292 33 1 0 0.898796 12.558094 3.475561 34 1 0 0.937434 8.020062 5.322184 35 1 0 -2.212722 8.960744 4.132447 36 1 0 -2.731554 7.071907 8.950871 37 1 0 -1.022464 6.791984 10.479760 38 1 0 0.628952 5.756664 11.979923 39 1 0 3.195458 4.970142 8.619784 40 1 0 1.519432 5.989374 7.109483 41 1 0 1.954071 8.706414 2.404507 42 1 0 0.422934 10.848259 -0.982151 43 1 0 -1.610939 11.481376 0.373718 44 1 0 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6.318389 9.529201 4.990241 5.899981 18 C 2.541609 6.339327 8.787723 4.090028 5.314921 19 C 8.186566 11.574894 12.281267 8.002257 9.145332 20 C 3.981020 7.626405 9.492822 4.770565 6.023312 21 C 4.698408 8.714632 10.847443 6.093173 7.018213 22 C 6.072019 9.942518 11.648574 6.981177 7.928369 23 C 6.761972 10.214464 11.237227 6.787205 7.975310 24 C 6.292202 9.307549 9.934874 5.628964 7.112794 25 C 4.977262 7.986185 8.992226 4.490047 6.088322 26 C 5.254877 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825731 3.615655 2.348484 4.938827 5.162395 30 C 6.908514 2.342898 3.605784 4.790582 4.731322 31 C 5.588277 1.354314 4.064524 3.680152 3.700754 32 H 7.951318 6.957728 6.870831 4.772578 3.120538 33 H 6.798877 3.475846 4.959155 4.242350 2.136643 34 H 4.129967 4.780563 5.734732 0.975039 3.180704 35 H 2.836822 2.279380 6.220425 3.353466 4.120370 36 H 2.449981 7.227519 10.608647 6.054376 6.824113 37 H 4.422724 8.720457 11.371721 6.593328 7.268545 38 H 6.770981 10.804686 12.696569 8.003229 8.778411 39 H 7.117954 9.751429 9.779194 5.816438 7.441170 40 H 4.918270 7.366393 7.982920 3.637273 5.587855 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345507 2.553446 4.506269 5.759951 5.464939 44 H 4.159713 2.309263 6.124346 3.357273 2.074354 45 H 3.480452 3.831554 6.766401 2.732967 2.038050 46 H 4.210510 4.649888 5.477952 2.605013 5.157841 47 H 3.467477 4.391937 6.575049 3.931239 5.952275 48 H 4.608106 3.475540 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393856 0.000000 9 N 9.142180 11.203725 7.629445 0.000000 10 C 1.320518 1.357098 5.688203 9.888928 0.000000 11 C 2.202635 1.319046 5.642833 11.302025 2.083065 12 C 2.424727 3.598270 3.370551 10.047370 3.463701 13 C 3.299932 4.399369 2.972979 10.018956 4.284464 14 C 4.596134 5.887068 2.477995 10.049375 5.713206 15 C 5.726451 6.913520 3.170742 10.356381 6.764267 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975405 8.007187 2.305106 7.757366 7.291881 18 C 5.188842 7.325043 1.377267 6.860369 6.489283 19 C 8.204566 10.327927 6.484383 1.161955 9.037683 20 C 5.575130 7.814126 2.460772 5.391485 6.785902 21 C 6.483100 8.741882 3.729975 4.830108 7.650636 22 C 7.210669 9.459040 4.874382 3.508066 8.265115 23 C 7.144383 9.338969 5.086785 2.591488 8.099643 24 C 6.326144 8.471320 4.247748 3.511162 7.281151 25 C 5.489999 7.670040 2.867020 4.833462 6.583494 26 C 4.052583 4.377409 4.430648 11.359814 4.677861 27 C 4.432772 4.465468 5.192091 11.536374 4.800256 28 C 5.526306 5.056432 6.541476 12.852862 5.662841 29 C 6.218789 5.539666 7.211679 13.937241 6.347831 30 C 5.954704 5.464542 6.689221 13.801448 6.255250 31 C 4.940245 4.905890 5.362567 12.578082 5.471470 32 H 2.099149 2.149024 6.299701 9.571812 1.081551 33 H 3.231344 2.146615 6.146477 12.253261 3.143435 34 H 3.187574 4.945541 1.946078 8.173038 4.307435 35 H 5.079534 6.140739 3.321553 10.945196 6.141512 36 H 6.842130 8.897610 3.348333 7.711063 8.143250 37 H 6.846198 9.068662 4.070301 5.634066 8.042648 38 H 8.040094 10.272304 5.833906 3.486967 9.063593 39 H 6.594012 8.614501 4.888417 3.493189 7.423741 40 H 5.084042 7.150216 2.517608 5.649187 6.152514 41 H 4.212683 4.502218 4.937282 10.732072 4.582512 42 H 7.168636 6.268575 8.285431 14.940511 7.177295 43 H 6.750389 6.149126 7.447539 14.710360 7.029472 44 H 3.252660 3.966347 4.092029 10.983481 4.115275 45 H 2.499607 4.181590 2.757098 9.226323 3.733250 46 H 5.616737 6.922440 2.988374 9.630099 6.632278 47 H 6.621222 7.907315 3.466604 10.528607 7.723573 48 H 6.082933 6.931981 4.178298 11.320468 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965324 2.520204 1.502949 2.479451 17 C 7.199323 4.781318 4.814831 3.912038 4.671489 18 C 6.650006 4.379670 4.270402 3.668769 4.344784 19 C 10.340004 8.969263 8.934648 8.918503 9.256073 20 C 7.357544 5.361035 5.284903 4.931626 5.474775 21 C 8.350053 6.404417 6.529799 6.143834 6.764960 22 C 9.225838 7.485395 7.597317 7.341609 7.879001 23 C 9.221979 7.678023 7.633456 7.540952 7.927163 24 C 8.330907 6.832269 6.601543 6.595638 6.864927 25 C 7.356123 5.632163 5.345027 5.233722 5.555886 26 C 3.298952 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620877 3.664961 28 C 4.364697 4.718063 3.806380 4.768734 4.660624 29 C 4.694483 5.077070 4.349244 5.121834 5.100186 30 C 4.385030 4.390930 3.847890 4.419906 4.641342 31 C 3.694944 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862498 3.565362 4.867866 5.896549 34 H 4.319612 2.641005 1.922197 2.495931 3.092945 35 H 4.923269 2.742590 2.168246 1.093959 2.155181 36 H 8.120562 5.739823 5.874177 4.948420 5.670949 37 H 8.597324 6.555500 6.819618 6.309420 7.043487 38 H 10.066360 8.347894 8.559981 8.273917 8.859049 39 H 8.576001 7.290270 6.944088 7.072390 7.207157 40 H 6.800488 5.141249 4.625514 4.606919 4.781927 41 H 3.958451 3.814231 2.720998 3.861317 3.816822 42 H 5.527207 6.124727 5.433032 6.173280 6.065529 43 H 5.046048 5.072062 4.696866 5.094052 5.354547 44 H 2.737167 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303388 6.767302 27 C 4.871779 7.237145 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982524 8.552615 12.926351 9.551940 30 C 5.866609 8.207758 7.960502 12.739920 9.094977 31 C 4.524248 6.845510 6.606873 11.496175 7.764936 32 H 6.725867 7.877750 6.987803 8.813967 7.070901 33 H 5.727965 7.630214 7.210914 11.262525 8.065106 34 H 2.456058 4.205526 3.190602 7.111629 3.797166 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826292 2.740803 2.728041 4.582951 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783462 6.917244 42 H 7.638275 10.049651 9.629616 13.945274 10.622947 43 H 6.510043 8.764537 8.659184 13.630700 9.868275 44 H 3.390483 5.145700 5.013300 9.889693 6.133423 45 H 2.544601 3.911665 3.527762 8.134137 4.477007 46 H 2.764363 4.799045 4.188166 8.566980 5.082376 47 H 2.690588 4.481871 4.391372 9.420248 5.574250 48 H 3.434103 5.704703 5.401274 10.236049 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038605 9.082124 9.040803 7.933323 6.720643 27 C 8.709894 9.620531 9.380321 8.159966 7.072469 28 C 10.092786 11.004233 10.740707 9.499036 8.435227 29 C 10.848355 11.859514 11.722819 10.536135 9.391046 30 C 10.325776 11.436402 11.462141 10.369932 9.136574 31 C 8.970670 10.104617 10.190678 9.150104 7.885567 32 H 7.840365 8.285859 8.018278 7.258143 6.753714 33 H 9.088090 10.046864 10.095834 9.184226 8.130608 34 H 5.124168 6.015106 5.859971 4.742181 3.554203 35 H 6.800229 8.070055 8.399888 7.542158 6.167023 36 H 2.929707 4.249391 5.271430 5.282837 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061315 8.689751 7.417601 6.431393 42 H 11.926129 12.926464 12.761288 11.554243 10.430779 43 H 11.052190 12.215069 12.324290 11.278342 10.012392 44 H 7.098566 8.256948 8.569978 7.791020 6.554289 45 H 5.418192 6.521682 6.823476 6.103174 4.910166 46 H 6.438661 7.423648 7.301248 6.143067 4.914296 47 H 6.771787 7.924891 8.077512 7.111245 5.801526 48 H 7.828307 8.929712 8.929468 7.816224 6.535089 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483815 7.257122 7.265017 33 H 3.118532 3.594320 4.004603 4.031076 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993670 5.047800 4.094466 36 H 7.295129 8.312989 9.599298 10.021860 9.202090 37 H 8.338141 9.150193 10.519397 11.160754 10.513850 38 H 10.060636 10.644270 12.029937 12.855632 12.386493 39 H 8.159272 8.201717 9.487554 10.617618 10.592937 40 H 5.900330 6.136305 7.476981 8.482161 8.319586 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962245 4.031721 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320376 3.653666 4.738858 5.444905 5.226987 47 H 4.006635 4.726721 5.642013 5.964144 5.410571 48 H 2.663787 3.188631 3.929213 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937915 4.899514 0.000000 35 H 2.823116 7.116703 4.801455 3.496261 0.000000 36 H 7.842290 8.677270 8.559013 5.246698 5.201356 37 H 9.136172 8.297899 9.273514 5.652430 6.812387 38 H 11.039090 9.039986 10.892953 7.038723 8.940029 39 H 9.449521 7.313859 9.450646 5.027411 8.081430 40 H 7.127291 6.394607 7.532506 2.767102 5.623234 41 H 3.368335 5.285888 4.134755 3.165038 4.518033 42 H 3.389608 8.044763 4.798039 6.928784 6.055453 43 H 2.134963 8.059009 4.132738 6.554556 4.565498 44 H 2.791909 5.150434 2.706498 3.631942 2.574910 45 H 4.098062 4.579261 3.799996 2.544907 3.017901 46 H 4.248061 7.374728 6.209542 2.666757 3.061480 47 H 4.429977 8.567314 6.828811 3.905825 2.517678 48 H 3.069203 7.874697 5.717747 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310162 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297341 4.956761 4.300709 0.000000 40 H 4.757464 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816718 10.106708 7.357339 5.450506 42 H 11.084970 12.244099 13.927747 11.594668 9.501874 43 H 9.709106 11.156558 13.133675 11.554014 9.237523 44 H 6.037535 7.109343 9.066301 8.305716 6.107519 45 H 4.817813 5.517123 7.341651 6.676251 4.594680 46 H 5.810668 6.875697 8.450144 6.369318 4.032648 47 H 5.372542 6.960228 8.855908 7.529340 5.142441 48 H 6.701201 8.108443 9.920198 8.081971 5.695519 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563515 7.189302 6.073258 1.774091 0.000000 46 H 3.492816 6.401562 6.062543 4.763050 4.394182 47 H 4.895077 6.879767 5.991000 4.921322 4.816773 48 H 3.550838 5.138575 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435676110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000138 -0.000001122 -0.000000826 2 9 -0.000000061 -0.000000335 -0.000000205 3 9 0.000001013 0.000001390 0.000000616 4 8 0.000000252 0.000000351 0.000000216 5 7 -0.000000684 0.000000261 0.000000675 6 7 -0.000000885 0.000000456 0.000000584 7 7 -0.000000964 0.000000920 0.000001169 8 7 0.000000115 -0.000000382 -0.000000326 9 7 -0.000000222 0.000000096 0.000000202 10 6 -0.000000995 0.000000748 0.000001157 11 6 -0.000000841 0.000000436 0.000000726 12 6 -0.000000455 -0.000000002 0.000000206 13 6 0.000000131 0.000000029 0.000000006 14 6 0.000000293 -0.000000281 -0.000000441 15 6 0.000000904 -0.000000252 -0.000000611 16 6 0.000000126 -0.000000690 -0.000000494 17 6 -0.000000220 -0.000001149 -0.000000740 18 6 -0.000000089 -0.000000648 -0.000000565 19 6 -0.000000232 -0.000000029 0.000000099 20 6 -0.000000166 -0.000000500 -0.000000333 21 6 -0.000000446 -0.000000778 -0.000000402 22 6 -0.000000525 -0.000000592 -0.000000246 23 6 -0.000000167 -0.000000204 -0.000000058 24 6 0.000000128 0.000000068 -0.000000034 25 6 0.000000123 -0.000000068 -0.000000158 26 6 0.000000290 0.000000320 0.000000103 27 6 0.000000566 0.000000753 0.000000313 28 6 0.000000816 0.000000932 0.000000368 29 6 0.000000645 0.000000764 0.000000294 30 6 0.000000390 0.000000314 0.000000037 31 6 0.000000247 0.000000060 -0.000000000 32 1 -0.000001140 0.000000996 0.000001323 33 1 -0.000000754 0.000000453 0.000000676 34 1 0.000000197 0.000000226 0.000000021 35 1 0.000000174 -0.000000586 -0.000000537 36 1 -0.000000389 -0.000001398 -0.000000919 37 1 -0.000000649 -0.000001111 -0.000000566 38 1 -0.000000702 -0.000000827 -0.000000318 39 1 0.000000327 0.000000401 0.000000163 40 1 0.000000367 0.000000115 -0.000000069 41 1 0.000000664 0.000000914 0.000000405 42 1 0.000000820 0.000000935 0.000000338 43 1 0.000000309 0.000000136 -0.000000041 44 1 -0.000000622 -0.000000289 0.000000049 45 1 -0.000000648 -0.000000287 0.000000044 46 1 0.000001018 0.000000027 -0.000000468 47 1 0.000001032 -0.000000503 -0.000000886 48 1 0.000001047 -0.000000067 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 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 0.000000103 RMS 0.000000019 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= -8.64D-12 DEPred=-2.95D-12 R= 2.92D+00 Trust test= 2.92D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00215 0.00239 0.00319 0.00350 0.00766 Eigenvalues --- 0.00971 0.01052 0.01290 0.01422 0.01629 Eigenvalues --- 0.01804 0.01885 0.02031 0.02062 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02193 Eigenvalues --- 0.02201 0.02212 0.02214 0.02232 0.02238 Eigenvalues --- 0.02248 0.02263 0.02272 0.02298 0.02371 Eigenvalues --- 0.02443 0.02492 0.02680 0.03203 0.04395 Eigenvalues --- 0.04753 0.04847 0.05118 0.05404 0.05544 Eigenvalues --- 0.05626 0.05987 0.06303 0.06607 0.07292 Eigenvalues --- 0.07462 0.08336 0.08478 0.09555 0.12632 Eigenvalues --- 0.15176 0.15525 0.15723 0.15919 0.15949 Eigenvalues --- 0.15997 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16012 0.16042 0.16175 0.16653 0.18710 Eigenvalues --- 0.19083 0.19332 0.20582 0.21953 0.22171 Eigenvalues --- 0.22261 0.22970 0.23391 0.23504 0.23805 Eigenvalues --- 0.24097 0.24647 0.24721 0.24937 0.24978 Eigenvalues --- 0.25034 0.25260 0.25749 0.25857 0.26728 Eigenvalues --- 0.27304 0.28968 0.29301 0.30400 0.31431 Eigenvalues --- 0.31957 0.33723 0.34094 0.34418 0.34512 Eigenvalues --- 0.34561 0.34682 0.34704 0.34820 0.35344 Eigenvalues --- 0.35420 0.35454 0.35480 0.35496 0.35542 Eigenvalues --- 0.35667 0.35875 0.35968 0.36270 0.37053 Eigenvalues --- 0.39300 0.40411 0.41087 0.42192 0.42490 Eigenvalues --- 0.43089 0.43945 0.45533 0.45917 0.46704 Eigenvalues --- 0.46827 0.46893 0.47089 0.47285 0.47796 Eigenvalues --- 0.47880 0.48203 0.49478 0.51849 0.52571 Eigenvalues --- 0.53195 0.53909 0.54496 0.56298 0.59526 Eigenvalues --- 0.64031 0.67778 1.27037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.72939028D-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= 2.14501638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 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0.00000 0.00000 0.00000 -3.14025 D85 0.00627 -0.00000 0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D93 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00526 0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D101 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 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=-9.818767D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972134 6.683885 2 9 0 -2.022715 10.800292 2.799960 3 9 0 2.363352 9.401665 -0.057880 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115810 11.188028 5.100698 6 7 0 2.092490 10.915192 5.989036 7 7 0 2.736834 12.567170 4.584383 8 7 0 -0.483745 7.382298 6.488685 9 7 0 3.757616 4.217057 11.984187 10 6 0 3.038578 11.766979 5.638118 11 6 0 1.518628 12.169511 4.271780 12 6 0 -0.113283 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348435 8.333695 4.370287 15 6 0 -1.349792 7.107172 3.450945 16 6 0 -1.467939 7.888969 5.800948 17 6 0 -2.181504 7.280192 8.044545 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977498 4.699697 11.271014 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110925 6.377381 10.061339 22 6 0 0.818099 5.803895 10.912874 23 6 0 2.015372 5.291672 10.394973 24 6 0 2.267395 5.364811 9.019367 25 6 0 1.329215 5.937612 8.175655 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172041 9.309951 1.960955 28 6 0 1.278442 9.746377 0.649444 29 6 0 0.303693 10.525242 0.045848 30 6 0 -0.815980 10.874533 0.793110 31 6 0 -0.919922 10.436970 2.102816 32 1 0 3.979986 11.816110 6.168298 33 1 0 0.898794 12.558095 3.475564 34 1 0 0.937435 8.020062 5.322184 35 1 0 -2.212722 8.960740 4.132444 36 1 0 -2.731550 7.071914 8.950873 37 1 0 -1.022453 6.792006 10.479761 38 1 0 0.628962 5.756684 11.979924 39 1 0 3.195447 4.970118 8.619780 40 1 0 1.519422 5.989353 7.109479 41 1 0 1.954074 8.706418 2.404508 42 1 0 0.422935 10.848261 -0.982151 43 1 0 -1.610940 11.481373 0.373717 44 1 0 -0.936742 11.089839 4.817264 45 1 0 -0.268734 10.108207 6.135430 46 1 0 -0.459641 6.501017 3.633317 47 1 0 -2.235861 6.493283 3.632626 48 1 0 -1.352902 7.413217 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895333 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240032 4.786257 0.000000 5 N 5.428742 3.910764 5.599856 2.830064 0.000000 6 N 5.889409 5.207525 6.239337 3.088713 1.348142 7 N 7.615179 5.381388 5.631209 4.453841 2.190054 8 N 2.554263 5.259069 7.418984 2.777165 4.355304 9 N 9.345456 12.692566 13.184669 9.037285 10.146723 10 C 7.175859 5.882713 6.204437 4.042415 2.078711 11 C 6.595902 4.072115 5.207734 3.765390 1.346356 12 C 4.081862 3.015543 5.818298 2.420415 1.442326 13 C 4.030189 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840993 15 C 3.714431 3.809953 5.600357 2.946548 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248518 17 C 1.714133 6.318385 9.529201 4.990240 5.899975 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574893 12.281268 8.002258 9.145333 20 C 3.981020 7.626404 9.492822 4.770564 6.023310 21 C 4.698408 8.714626 10.847440 6.093169 7.018203 22 C 6.072019 9.942513 11.648571 6.981173 7.928361 23 C 6.761971 10.214463 11.237227 6.787204 7.975310 24 C 6.292201 9.307551 9.934878 5.628968 7.112803 25 C 4.977261 7.986188 8.992230 4.490051 6.088331 26 C 5.254875 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162396 30 C 6.908512 2.342898 3.605784 4.790581 4.731322 31 C 5.588275 1.354314 4.064524 3.680152 3.700755 32 H 7.951311 6.957730 6.870833 4.772578 3.120538 33 H 6.798872 3.475849 4.959154 4.242351 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180704 35 H 2.836821 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227515 10.608648 6.054375 6.824106 37 H 4.422724 8.720449 11.371714 6.593320 7.268528 38 H 6.770981 10.804680 12.696564 8.003223 8.778398 39 H 7.117953 9.751433 9.779202 5.816446 7.441185 40 H 4.918269 7.366398 7.982928 3.637284 5.587873 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131604 43 H 7.345505 2.553446 4.506269 5.759951 5.464940 44 H 4.159709 2.309262 6.124343 3.357273 2.074354 45 H 3.480444 3.831552 6.766401 2.732968 2.038050 46 H 4.210513 4.649887 5.477955 2.605013 5.157842 47 H 3.467483 4.391935 6.575050 3.931239 5.952275 48 H 4.608109 3.475539 4.880062 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393857 0.000000 9 N 9.142182 11.203727 7.629444 0.000000 10 C 1.320518 1.357098 5.688203 9.888929 0.000000 11 C 2.202635 1.319046 5.642834 11.302026 2.083065 12 C 2.424727 3.598270 3.370553 10.047372 3.463701 13 C 3.299931 4.399371 2.972979 10.018956 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913522 3.170741 10.356379 6.764268 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975397 8.007180 2.305106 7.757365 7.291873 18 C 5.188837 7.325040 1.377267 6.860369 6.489279 19 C 8.204567 10.327928 6.484383 1.161955 9.037683 20 C 5.575127 7.814124 2.460772 5.391485 6.785899 21 C 6.483087 8.741870 3.729975 4.830108 7.650622 22 C 7.210659 9.459030 4.874382 3.508066 8.265104 23 C 7.144383 9.338969 5.086785 2.591488 8.099643 24 C 6.326154 8.471330 4.247749 3.511162 7.281162 25 C 5.490009 7.670051 2.867021 4.833462 6.583504 26 C 4.052583 4.377411 4.430648 11.359814 4.677862 27 C 4.432771 4.465470 5.192091 11.536374 4.800257 28 C 5.526305 5.056434 6.541476 12.852862 5.662842 29 C 6.218789 5.539670 7.211679 13.937242 6.347833 30 C 5.954704 5.464546 6.689221 13.801448 6.255253 31 C 4.940245 4.905893 5.362567 12.578082 5.471472 32 H 2.099149 2.149025 6.299701 9.571813 1.081551 33 H 3.231344 2.146615 6.146479 12.253263 3.143435 34 H 3.187573 4.945542 1.946078 8.173038 4.307436 35 H 5.079534 6.140741 3.321553 10.945196 6.141513 36 H 6.842122 8.897601 3.348333 7.711062 8.143240 37 H 6.846177 9.068641 4.070300 5.634067 8.042626 38 H 8.040079 10.272287 5.833905 3.486967 9.063575 39 H 6.594031 8.614521 4.888418 3.493189 7.423761 40 H 5.084062 7.150237 2.517609 5.649187 6.152536 41 H 4.212681 4.502219 4.937282 10.732072 4.582512 42 H 7.168636 6.268578 8.285431 14.940511 7.177297 43 H 6.750390 6.149130 7.447538 14.710360 7.029474 44 H 3.252660 3.966346 4.092031 10.983483 4.115275 45 H 2.499607 4.181590 2.757100 9.226326 3.733250 46 H 5.616736 6.922442 2.988371 9.630096 6.632279 47 H 6.621222 7.907317 3.466603 10.528606 7.723573 48 H 6.082932 6.931982 4.178297 11.320466 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199317 4.781314 4.814829 3.912039 4.671492 18 C 6.650004 4.379668 4.270401 3.668769 4.344785 19 C 10.340005 8.969265 8.934649 8.918502 9.256071 20 C 7.357542 5.361034 5.284902 4.931626 5.474775 21 C 8.350042 6.404410 6.529795 6.143833 6.764961 22 C 9.225829 7.485390 7.597314 7.341608 7.879001 23 C 9.221980 7.678024 7.633455 7.540952 7.927161 24 C 8.330916 6.832277 6.601547 6.595638 6.864924 25 C 7.356132 5.632171 5.345031 5.233723 5.555883 26 C 3.298953 2.513350 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718062 3.806380 4.768734 4.660625 29 C 4.694485 5.077069 4.349244 5.121833 5.100187 30 C 4.385032 4.390929 3.847890 4.419905 4.641342 31 C 3.694946 3.108595 2.562015 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614539 7.613451 33 H 1.081274 2.862498 3.565363 4.867867 5.896551 34 H 4.319613 2.641006 1.922197 2.495932 3.092945 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120555 5.739818 5.874174 4.948421 5.670952 37 H 8.597306 6.555487 6.819610 6.309418 7.043489 38 H 10.066347 8.347886 8.559976 8.273915 8.859050 39 H 8.576018 7.290282 6.944094 7.072391 7.207153 40 H 6.800506 5.141264 4.625523 4.606921 4.781922 41 H 3.958451 3.814231 2.720999 3.861318 3.816824 42 H 5.527208 6.124726 5.433032 6.173280 6.065529 43 H 5.046050 5.072062 4.696866 5.094051 5.354546 44 H 2.737167 1.091734 2.187177 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429535 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760966 2.484479 3.718940 1.401057 26 C 3.860923 6.241455 5.756234 10.303388 6.767301 27 C 4.871779 7.237144 6.558568 10.544729 7.379527 28 C 6.126220 8.528823 7.910997 11.881647 8.759516 29 C 6.573416 8.982522 8.552614 12.926352 9.551940 30 C 5.866608 8.207756 7.960500 12.739920 9.094975 31 C 4.524247 6.845508 6.606871 11.496175 7.764935 32 H 6.725865 7.877742 6.987798 8.813967 7.070898 33 H 5.727965 7.630210 7.210911 11.262526 8.065104 34 H 2.456059 4.205525 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937507 37 H 4.826291 2.740804 2.728040 4.582952 2.161410 38 H 6.864647 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880386 4.631824 2.673887 3.406765 40 H 3.774271 4.029574 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049649 9.629615 13.945275 10.622946 43 H 6.510042 8.764534 8.659182 13.630700 9.868273 44 H 3.390483 5.145696 5.013299 9.889696 6.133424 45 H 2.544600 3.911659 3.527760 8.134140 4.477007 46 H 2.764363 4.799047 4.188166 8.566977 5.082375 47 H 2.690588 4.481876 4.391374 9.420247 5.574251 48 H 3.434104 5.704705 5.401274 10.236047 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038601 9.082120 9.040803 7.933327 6.720647 27 C 8.709890 9.620528 9.380321 8.159969 7.072473 28 C 10.092782 11.004230 10.740707 9.499039 8.435231 29 C 10.848351 11.859510 11.722819 10.536138 9.391049 30 C 10.325772 11.436399 11.462141 10.369934 9.136577 31 C 8.970665 10.104614 10.190677 9.150107 7.885570 32 H 7.840350 8.285846 8.018277 7.258155 6.753725 33 H 9.088081 10.046856 10.095835 9.184234 8.130617 34 H 5.124164 6.015102 5.859971 4.742185 3.554208 35 H 6.800228 8.070054 8.399887 7.542159 6.167024 36 H 2.929708 4.249392 5.271429 5.282835 4.286889 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265331 9.061312 8.689751 7.417605 6.431397 42 H 11.926125 12.926461 12.761288 11.554246 10.430783 43 H 11.052186 12.215065 12.324289 11.278345 10.012394 44 H 7.098561 8.256945 8.569980 7.791027 6.554296 45 H 5.418185 6.521677 6.823478 6.103183 4.910175 46 H 6.438661 7.423648 7.301246 6.143062 4.914292 47 H 6.771791 7.924894 8.077512 7.111240 5.801522 48 H 7.828308 8.929712 8.929466 7.816221 6.535086 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645097 6.483817 7.257125 7.265019 33 H 3.118534 3.594321 4.004603 4.031077 3.601443 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993670 5.047800 4.094465 36 H 7.295128 8.312989 9.599297 10.021858 9.202088 37 H 8.338133 9.150186 10.519390 11.160746 10.513842 38 H 10.060630 10.644265 12.029932 12.855626 12.386487 39 H 8.159278 8.201724 9.487561 10.617625 10.592943 40 H 5.900337 6.136313 7.476988 8.482168 8.319592 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971582 4.907408 4.962243 4.031718 45 H 3.458956 4.487682 5.711455 6.130628 5.424677 46 H 3.320377 3.653669 4.738860 5.444906 5.226988 47 H 4.006635 4.726722 5.642014 5.964144 5.410570 48 H 2.663787 3.188632 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937915 4.899515 0.000000 35 H 2.823115 7.116703 4.801457 3.496261 0.000000 36 H 7.842288 8.677259 8.559007 5.246696 5.201356 37 H 9.136163 8.297874 9.273498 5.652423 6.812385 38 H 11.039084 9.039966 10.892941 7.038718 8.940027 39 H 9.449527 7.313882 9.450661 5.027417 8.081432 40 H 7.127297 6.394630 7.532523 2.767113 5.623236 41 H 3.368335 5.285889 4.134755 3.165039 4.518034 42 H 3.389608 8.044766 4.798040 6.928784 6.055452 43 H 2.134963 8.059012 4.132741 6.554556 4.565497 44 H 2.791907 5.150434 2.706497 3.631943 2.574911 45 H 4.098061 4.579261 3.799996 2.544909 3.017900 46 H 4.248061 7.374729 6.209544 2.666756 3.061480 47 H 4.429976 8.567314 6.828813 3.905825 2.517678 48 H 3.069203 7.874698 5.717748 3.760575 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310165 0.000000 38 H 4.711478 2.459584 0.000000 39 H 6.297338 4.956762 4.300709 0.000000 40 H 4.757461 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816711 10.106703 7.357347 5.450515 42 H 11.084968 12.244091 13.927742 11.594674 9.501881 43 H 9.709103 11.156550 13.133669 11.554019 9.237529 44 H 6.037531 7.109332 9.066294 8.305727 6.107532 45 H 4.817806 5.517109 7.341643 6.676264 4.594696 46 H 5.810671 6.875699 8.450144 6.369312 4.032641 47 H 5.372548 6.960235 8.855913 7.529333 5.142432 48 H 6.701204 8.108444 9.920199 8.081967 5.695515 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961567 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492819 6.401564 6.062543 4.763050 4.394182 47 H 4.895079 6.879767 5.990998 4.921322 4.816772 48 H 3.550839 5.138575 4.553023 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436760049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3143 1503. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 2 cycles NFock= 2 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 -0.000000200 -0.000001151 -0.000000840 2 9 -0.000000049 -0.000000317 -0.000000265 3 9 0.000001031 0.000001378 0.000000595 4 8 0.000000205 0.000000357 0.000000195 5 7 -0.000000468 0.000000131 0.000000679 6 7 -0.000001038 0.000000605 0.000000591 7 7 -0.000000771 0.000000928 0.000001014 8 7 0.000000042 -0.000000403 -0.000000266 9 7 -0.000000221 0.000000092 0.000000218 10 6 -0.000001072 0.000000631 0.000001223 11 6 -0.000001130 0.000000464 0.000000885 12 6 -0.000000424 0.000000038 0.000000209 13 6 0.000000133 0.000000043 -0.000000011 14 6 0.000000311 -0.000000347 -0.000000458 15 6 0.000000905 -0.000000239 -0.000000618 16 6 0.000000227 -0.000000596 -0.000000449 17 6 -0.000000171 -0.000001150 -0.000000739 18 6 -0.000000072 -0.000000637 -0.000000605 19 6 -0.000000377 0.000000064 -0.000000062 20 6 -0.000000168 -0.000000510 -0.000000340 21 6 -0.000000400 -0.000000808 -0.000000368 22 6 -0.000000408 -0.000000649 -0.000000300 23 6 -0.000000148 -0.000000218 -0.000000007 24 6 0.000000114 0.000000067 0.000000103 25 6 0.000000145 -0.000000084 -0.000000129 26 6 0.000000337 0.000000288 0.000000071 27 6 0.000000553 0.000000745 0.000000341 28 6 0.000000795 0.000000940 0.000000391 29 6 0.000000667 0.000000758 0.000000268 30 6 0.000000362 0.000000330 0.000000069 31 6 0.000000215 0.000000083 -0.000000005 32 1 -0.000001121 0.000001004 0.000001304 33 1 -0.000000731 0.000000484 0.000000672 34 1 0.000000186 0.000000219 0.000000025 35 1 0.000000186 -0.000000579 -0.000000529 36 1 -0.000000402 -0.000001406 -0.000000932 37 1 -0.000000657 -0.000001127 -0.000000567 38 1 -0.000000711 -0.000000831 -0.000000362 39 1 0.000000295 0.000000433 0.000000169 40 1 0.000000373 0.000000125 -0.000000059 41 1 0.000000652 0.000000913 0.000000394 42 1 0.000000817 0.000000936 0.000000332 43 1 0.000000310 0.000000140 -0.000000049 44 1 -0.000000590 -0.000000320 0.000000086 45 1 -0.000000628 -0.000000259 0.000000030 46 1 0.000001029 0.000000024 -0.000000467 47 1 0.000001024 -0.000000513 -0.000000883 48 1 0.000001044 -0.000000075 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001406 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 0.000000249 RMS 0.000000037 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 Trust test= 0.00D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00192 0.00237 0.00319 0.00348 0.00768 Eigenvalues --- 0.00967 0.01069 0.01285 0.01436 0.01630 Eigenvalues --- 0.01804 0.01885 0.02033 0.02062 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02201 0.02212 0.02215 0.02232 0.02238 Eigenvalues --- 0.02248 0.02263 0.02272 0.02299 0.02372 Eigenvalues --- 0.02447 0.02491 0.02684 0.03204 0.04396 Eigenvalues --- 0.04756 0.04831 0.05121 0.05407 0.05546 Eigenvalues --- 0.05625 0.05989 0.06320 0.06620 0.07312 Eigenvalues --- 0.07475 0.08351 0.08499 0.09558 0.12637 Eigenvalues --- 0.15210 0.15541 0.15745 0.15924 0.15952 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16017 0.16054 0.16177 0.16658 0.18711 Eigenvalues --- 0.19080 0.19365 0.20569 0.21943 0.22162 Eigenvalues --- 0.22242 0.22973 0.23400 0.23509 0.23810 Eigenvalues --- 0.24101 0.24661 0.24711 0.24947 0.24980 Eigenvalues --- 0.25037 0.25261 0.25783 0.25872 0.26763 Eigenvalues --- 0.27274 0.28991 0.29304 0.30407 0.31423 Eigenvalues --- 0.31940 0.33753 0.34116 0.34424 0.34512 Eigenvalues --- 0.34563 0.34656 0.34711 0.34824 0.35343 Eigenvalues --- 0.35420 0.35455 0.35482 0.35496 0.35539 Eigenvalues --- 0.35667 0.35881 0.35969 0.36275 0.37074 Eigenvalues --- 0.39276 0.40357 0.41016 0.42223 0.42511 Eigenvalues --- 0.43152 0.43959 0.45532 0.45913 0.46807 Eigenvalues --- 0.46865 0.46906 0.47086 0.47317 0.47869 Eigenvalues --- 0.47934 0.48204 0.49558 0.51899 0.52371 Eigenvalues --- 0.53376 0.53929 0.54510 0.56325 0.59560 Eigenvalues --- 0.64076 0.67866 1.27027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.64893217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92310003D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00001 -0.00001 3.11794 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 0.00000 0.00000 -0.00000 -0.00000 -3.11005 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10636 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 0.00000 0.00000 -0.00000 -0.00000 -1.58682 D15 2.55026 -0.00000 0.00000 -0.00001 -0.00001 2.55025 D16 0.50798 -0.00000 0.00000 -0.00001 -0.00001 0.50798 D17 1.50695 0.00000 0.00000 -0.00000 -0.00000 1.50694 D18 -0.63916 0.00000 0.00000 -0.00001 -0.00001 -0.63916 D19 -2.68144 0.00000 0.00000 -0.00001 -0.00001 -2.68144 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12470 D28 0.01282 0.00000 0.00000 0.00000 0.00000 0.01282 D29 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0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.648497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961303 7.972117 6.683881 2 9 0 -2.022712 10.800305 2.799965 3 9 0 2.363337 9.401649 -0.057889 4 8 0 1.083661 8.433638 4.451394 5 7 0 1.115824 11.188019 5.100698 6 7 0 2.092499 10.915179 5.989039 7 7 0 2.736861 12.567144 4.584380 8 7 0 -0.483747 7.382306 6.488689 9 7 0 3.757626 4.217088 11.984192 10 6 0 3.038596 11.766954 5.638119 11 6 0 1.518651 12.169496 4.271778 12 6 0 -0.113275 10.433299 5.104930 13 6 0 -0.057448 9.194438 4.170706 14 6 0 -1.348441 8.333702 4.370289 15 6 0 -1.349807 7.107181 3.450945 16 6 0 -1.467943 7.888972 5.800950 17 6 0 -2.181513 7.280173 8.044539 18 6 0 -0.860948 7.037295 7.767575 19 6 0 2.977506 4.699721 11.271019 20 6 0 0.126031 6.446918 8.681545 21 6 0 -0.110947 6.377341 10.061335 22 6 0 0.818079 5.803863 10.912871 23 6 0 2.015377 5.291688 10.394976 24 6 0 2.267419 5.364869 9.019376 25 6 0 1.329236 5.937662 8.175664 26 6 0 0.054290 9.652226 2.721911 27 6 0 1.172032 9.309944 1.960951 28 6 0 1.278432 9.746368 0.649439 29 6 0 0.303686 10.525240 0.045846 30 6 0 -0.815983 10.874539 0.793111 31 6 0 -0.919923 10.436976 2.102818 32 1 0 3.980003 11.816078 6.168301 33 1 0 0.898822 12.558083 3.475559 34 1 0 0.937431 8.020061 5.322181 35 1 0 -2.212725 8.960752 4.132451 36 1 0 -2.731561 7.071887 8.950864 37 1 0 -1.022495 6.791927 10.479753 38 1 0 0.628926 5.756619 11.979916 39 1 0 3.195490 4.970213 8.619795 40 1 0 1.519459 5.989434 7.109492 41 1 0 1.954062 8.706405 2.404501 42 1 0 0.422926 10.848257 -0.982153 43 1 0 -1.610940 11.481383 0.373721 44 1 0 -0.936730 11.089846 4.817266 45 1 0 -0.268728 10.108208 6.135430 46 1 0 -0.459658 6.501022 3.633311 47 1 0 -2.235878 6.493295 3.632629 48 1 0 -1.352921 7.413229 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895345 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643138 4.240033 4.786257 0.000000 5 N 5.428762 3.910767 5.599860 2.830061 0.000000 6 N 5.889425 5.207527 6.239349 3.088713 1.348141 7 N 7.615199 5.381393 5.631212 4.453833 2.190054 8 N 2.554263 5.259069 7.418983 2.777163 4.355295 9 N 9.345456 12.692560 13.184667 9.037281 10.146699 10 C 7.175875 5.882717 6.204447 4.042411 2.078711 11 C 6.595924 4.072120 5.207734 3.765383 1.346356 12 C 4.081882 3.015543 5.818300 2.420415 1.442326 13 C 4.030197 2.884441 4.876900 1.399904 2.493154 14 C 2.843374 3.000781 5.875931 2.435504 3.840992 15 C 3.714419 3.809953 5.600352 2.946549 5.045222 16 C 1.736838 4.217764 7.161906 2.937455 4.248519 17 C 1.714132 6.318394 9.529201 4.990244 5.899990 18 C 2.541609 6.339328 8.787723 4.090029 5.314919 19 C 8.186566 11.574889 12.281266 8.002254 9.145312 20 C 3.981020 7.626405 9.492822 4.770565 6.023304 21 C 4.698407 8.714639 10.847452 6.093183 7.018227 22 C 6.072018 9.942523 11.648582 6.981184 7.928375 23 C 6.761972 10.214461 11.237226 6.787202 7.975293 24 C 6.292203 9.307538 9.934865 5.628951 7.112756 25 C 4.977263 7.986175 8.992217 4.490032 6.088285 26 C 5.254881 2.374472 3.622399 2.352801 3.023929 27 C 6.417189 3.623743 2.345918 2.641596 3.659008 28 C 7.585369 4.078370 1.340210 4.026917 4.681721 29 C 7.825733 3.615655 2.348485 4.938827 5.162400 30 C 6.908518 2.342898 3.605785 4.790582 4.731327 31 C 5.588282 1.354314 4.064524 3.680152 3.700759 32 H 7.951326 6.957734 6.870846 4.772575 3.120538 33 H 6.798895 3.475855 4.959147 4.242342 2.136643 34 H 4.129969 4.780562 5.734732 0.975039 3.180698 35 H 2.836822 2.279381 6.220425 3.353466 4.120371 36 H 2.449981 7.227525 10.608648 6.054380 6.824125 37 H 4.422722 8.720474 11.371737 6.593347 7.268580 38 H 6.770980 10.804696 12.696582 8.003241 8.778429 39 H 7.117955 9.751411 9.779177 5.816416 7.441113 40 H 4.918273 7.366375 7.982900 3.637243 5.587796 41 H 6.558437 4.511712 2.591184 2.240931 3.759061 42 H 8.859643 4.504206 2.590779 5.982507 6.131609 43 H 7.345512 2.553446 4.506270 5.759951 5.464944 44 H 4.159733 2.309262 6.124344 3.357273 2.074355 45 H 3.480466 3.831551 6.766402 2.732969 2.038050 46 H 4.210502 4.649886 5.477946 2.605014 5.157840 47 H 3.467463 4.391936 6.575045 3.931239 5.952274 48 H 4.608098 3.475537 4.880059 3.343437 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400895 6.393845 0.000000 9 N 9.142151 11.203688 7.629444 0.000000 10 C 1.320517 1.357098 5.688190 9.888889 0.000000 11 C 2.202635 1.319046 5.642825 11.301997 2.083065 12 C 2.424726 3.598270 3.370548 10.047359 3.463700 13 C 3.299932 4.399368 2.972978 10.018951 4.284464 14 C 4.596132 5.887067 2.477996 10.049376 5.713204 15 C 5.726451 6.913518 3.170748 10.356391 6.764266 16 C 4.676542 6.406693 1.303203 8.889420 5.947617 17 C 5.975409 8.007195 2.305106 7.757366 7.291885 18 C 5.188836 7.325039 1.377267 6.860369 6.489276 19 C 8.204539 10.327894 6.484382 1.161955 9.037648 20 C 5.575117 7.814113 2.460772 5.391485 6.785887 21 C 6.483111 8.741894 3.729978 4.830107 7.650646 22 C 7.210673 9.459043 4.874384 3.508065 8.265116 23 C 7.144360 9.338942 5.086785 2.591487 8.099613 24 C 6.326095 8.471266 4.247746 3.511161 7.281093 25 C 5.489952 7.669991 2.867017 4.833461 6.583441 26 C 4.052588 4.377412 4.430647 11.359810 4.677866 27 C 4.432780 4.465470 5.192091 11.536371 4.800263 28 C 5.526315 5.056437 6.541476 12.852859 5.662851 29 C 6.218798 5.539676 7.211678 13.937238 6.347843 30 C 5.954711 5.464552 6.689221 13.801444 6.255260 31 C 4.940250 4.905898 5.362567 12.578077 5.471477 32 H 2.099149 2.149025 6.299686 9.571766 1.081551 33 H 3.231344 2.146615 6.146472 12.253237 3.143435 34 H 3.187568 4.945530 1.946077 8.173035 4.307426 35 H 5.079532 6.140742 3.321553 10.945194 6.141512 36 H 6.842137 8.897622 3.348333 7.711065 8.143257 37 H 6.846232 9.068700 4.070306 5.634066 8.042684 38 H 8.040111 10.272323 5.833908 3.486967 9.063610 39 H 6.593943 8.614423 4.888413 3.493189 7.423658 40 H 5.083970 7.150142 2.517603 5.649186 6.152435 41 H 4.212691 4.502217 4.937281 10.732069 4.582517 42 H 7.168645 6.268585 8.285430 14.940507 7.177308 43 H 6.750396 6.149138 7.447538 14.710355 7.029482 44 H 3.252658 3.966348 4.092029 10.983470 4.115275 45 H 2.499604 4.181590 2.757094 9.226312 3.733249 46 H 5.616737 6.922435 2.988382 9.630112 6.632275 47 H 6.621221 7.907314 3.466610 10.528620 7.723571 48 H 6.082935 6.931981 4.178303 11.320479 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368274 1.552633 0.000000 14 C 4.789909 2.544335 1.564405 0.000000 15 C 5.876125 3.915066 2.558298 1.532824 0.000000 16 C 5.438841 2.965328 2.520205 1.502949 2.479451 17 C 7.199334 4.781329 4.814836 3.912038 4.671485 18 C 6.650005 4.379673 4.270403 3.668770 4.344786 19 C 10.339979 8.969253 8.934644 8.918503 9.256082 20 C 7.357536 5.361033 5.284903 4.931627 5.474780 21 C 8.350067 6.404432 6.529809 6.143837 6.764961 22 C 9.225844 7.485404 7.597324 7.341612 7.879004 23 C 9.221959 7.678015 7.633452 7.540953 7.927172 24 C 8.330864 6.832246 6.601531 6.595637 6.864940 25 C 7.356083 5.632140 5.345013 5.233721 5.555899 26 C 3.298953 2.513351 1.523504 2.534425 2.996703 27 C 3.692845 3.577506 2.531400 3.620876 3.664959 28 C 4.364699 4.718064 3.806380 4.768733 4.660621 29 C 4.694488 5.077070 4.349244 5.121833 5.100183 30 C 4.385037 4.390931 3.847890 4.419906 4.641339 31 C 3.694949 3.108596 2.562016 3.122309 3.617981 32 H 3.127292 4.449468 5.211947 6.614537 7.613449 33 H 1.081274 2.862499 3.565360 4.867867 5.896548 34 H 4.319604 2.641004 1.922197 2.495932 3.092949 35 H 4.923272 2.742590 2.168246 1.093959 2.155181 36 H 8.120576 5.739836 5.874182 4.948420 5.670943 37 H 8.597361 6.555531 6.819637 6.309426 7.043484 38 H 10.066380 8.347912 8.559992 8.273920 8.859049 39 H 8.575938 7.290234 6.944067 7.072387 7.207174 40 H 6.800426 5.141209 4.625489 4.606916 4.781947 41 H 3.958448 3.814232 2.720998 3.861316 3.816820 42 H 5.527213 6.124728 5.433032 6.173279 6.065525 43 H 5.046056 5.072063 4.696866 5.094052 5.354544 44 H 2.737169 1.091733 2.187178 2.822344 4.230732 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037627 4.212891 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719888 3.028170 2.501874 3.717026 1.401721 22 C 5.975392 4.405039 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539160 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484480 3.718940 1.401057 26 C 3.860925 6.241460 5.756236 10.303385 6.767302 27 C 4.871778 7.237146 6.558569 10.544727 7.379527 28 C 6.126220 8.528825 7.910998 11.881644 8.759517 29 C 6.573416 8.982526 8.552616 12.926349 9.551940 30 C 5.866610 8.207761 7.960503 12.739917 9.094976 31 C 4.524249 6.845514 6.606874 11.496171 7.764936 32 H 6.725862 7.877752 6.987793 8.813925 7.070882 33 H 5.727968 7.630228 7.210915 11.262503 8.065100 34 H 2.456059 4.205529 3.190603 7.111626 3.797166 35 H 2.118325 4.257905 4.329101 9.800716 5.699420 36 H 3.490890 1.080445 2.213721 6.603313 2.937508 37 H 4.826296 2.740798 2.728041 4.582950 2.161411 38 H 6.864650 5.070205 4.647975 2.671216 3.407150 39 H 6.181638 5.880390 4.631824 2.673887 3.406765 40 H 3.774268 4.029580 2.682802 4.594297 2.149950 41 H 4.890213 7.137728 6.282737 9.783460 6.917244 42 H 7.638275 10.049652 9.629617 13.945272 10.622947 43 H 6.510045 8.764541 8.659185 13.630696 9.868275 44 H 3.390489 5.145715 5.013306 9.889685 6.133424 45 H 2.544602 3.911678 3.527765 8.134128 4.477005 46 H 2.764363 4.799041 4.188170 8.566992 5.082383 47 H 2.690587 4.481862 4.391373 9.420259 5.574255 48 H 3.434103 5.704699 5.401276 10.236059 6.523414 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787738 2.411103 1.385688 0.000000 26 C 8.038614 9.082130 9.040801 7.933312 6.720632 27 C 8.709904 9.620538 9.380320 8.159955 7.072458 28 C 10.092795 11.004241 10.740706 9.499026 8.435217 29 C 10.848364 11.859520 11.722817 10.536125 9.391036 30 C 10.325785 11.436408 11.462139 10.369921 9.136564 31 C 8.970678 10.104623 10.190675 9.150093 7.885556 32 H 7.840373 8.285857 8.018242 7.258077 6.753654 33 H 9.088105 10.046871 10.095818 9.184188 8.130573 34 H 5.124178 6.015113 5.859969 4.742169 3.554189 35 H 6.800231 8.070056 8.399886 7.542155 6.167019 36 H 2.929703 4.249389 5.271432 5.282842 4.286896 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265344 9.061323 8.689750 7.417590 6.431381 42 H 11.926137 12.926471 12.761287 11.554233 10.430770 43 H 11.052198 12.215074 12.324287 11.278332 10.012382 44 H 7.098583 8.256959 8.569972 7.790999 6.554269 45 H 5.418209 6.521692 6.823469 6.103151 4.910142 46 H 6.438663 7.423653 7.301260 6.143085 4.914314 47 H 6.771783 7.924891 8.077523 7.111264 5.801546 48 H 7.828309 8.929716 8.929476 7.816237 6.535101 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654298 5.645104 6.483828 7.257136 7.265028 33 H 3.118530 3.594314 4.004598 4.031076 3.601444 34 H 3.194574 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047801 4.094467 36 H 7.295133 8.312991 9.599300 10.021862 9.202093 37 H 8.338159 9.150211 10.519414 11.160770 10.513867 38 H 10.060647 10.644283 12.029949 12.855643 12.386504 39 H 8.159253 8.201698 9.487536 10.617601 10.592920 40 H 5.900308 6.136283 7.476961 8.482142 8.319567 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487683 5.711457 6.130629 5.424677 46 H 3.320373 3.653662 4.738853 5.444900 5.226983 47 H 4.006634 4.726719 5.642010 5.964141 5.410569 48 H 2.663785 3.188630 3.929211 4.240280 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.514548 0.000000 33 H 3.113092 4.158739 0.000000 34 H 4.433457 4.937906 4.899506 0.000000 35 H 2.823117 7.116702 4.801461 3.496260 0.000000 36 H 7.842295 8.677275 8.559030 5.246701 5.201355 37 H 9.136189 8.297933 9.273551 5.652448 6.812392 38 H 11.039101 9.040002 10.892973 7.038734 8.940031 39 H 9.449503 7.313765 9.450589 5.027391 8.081425 40 H 7.127272 6.394521 7.532451 2.767071 5.623229 41 H 3.368335 5.285896 4.134746 3.165039 4.518033 42 H 3.389608 8.044779 4.798039 6.928784 6.055454 43 H 2.134963 8.059021 4.132745 6.554556 4.565499 44 H 2.791908 5.150434 2.706501 3.631942 2.574913 45 H 4.098061 4.579259 3.799997 2.544907 3.017897 46 H 4.248057 7.374726 6.209537 2.666762 3.061480 47 H 4.429975 8.567311 6.828812 3.905828 2.517678 48 H 3.069200 7.874700 5.717745 3.760581 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310149 0.000000 38 H 4.711472 2.459582 0.000000 39 H 6.297347 4.956761 4.300709 0.000000 40 H 4.757471 4.296997 4.956640 2.475662 0.000000 41 H 8.214718 8.816735 10.106721 7.357320 5.450482 42 H 11.084971 12.244115 13.927759 11.594651 9.501857 43 H 9.709110 11.156574 13.133686 11.553997 9.237506 44 H 6.037553 7.109376 9.066320 8.305683 6.107485 45 H 4.817827 5.517157 7.341670 6.676216 4.594639 46 H 5.810663 6.875695 8.450146 6.369340 4.032674 47 H 5.372532 6.960215 8.855902 7.529366 5.142471 48 H 6.701195 8.108441 9.920200 8.081987 5.695536 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961568 4.511425 0.000000 45 H 4.563517 7.189302 6.073256 1.774091 0.000000 46 H 3.492812 6.401556 6.062539 4.763052 4.394183 47 H 4.895074 6.879764 5.990997 4.921325 4.816772 48 H 3.550838 5.138571 4.553019 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312742 0.0724253 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437204715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3148 1518. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000023 -0.000001202 -0.000000949 2 9 -0.000000042 -0.000000360 -0.000000224 3 9 0.000001083 0.000001373 0.000000562 4 8 0.000000384 0.000000346 0.000000016 5 7 -0.000001070 0.000000693 0.000000314 6 7 -0.000000466 0.000000150 0.000001041 7 7 -0.000001432 0.000000770 0.000001278 8 7 0.000000036 -0.000000353 -0.000000463 9 7 -0.000000309 0.000000115 0.000000171 10 6 -0.000000922 0.000000955 0.000000882 11 6 -0.000000355 0.000000502 0.000000679 12 6 -0.000000607 -0.000000451 0.000000052 13 6 -0.000000012 0.000000275 0.000000017 14 6 0.000000345 -0.000000399 -0.000000343 15 6 0.000000888 -0.000000183 -0.000000516 16 6 -0.000000009 -0.000000471 -0.000000665 17 6 -0.000000319 -0.000000983 -0.000000811 18 6 -0.000000066 -0.000000837 -0.000000266 19 6 0.000000020 -0.000000134 0.000000233 20 6 -0.000000036 -0.000000547 -0.000000334 21 6 -0.000000486 -0.000000724 -0.000000541 22 6 -0.000000375 -0.000000647 -0.000000282 23 6 -0.000000306 -0.000000147 -0.000000099 24 6 0.000000023 0.000000095 -0.000000054 25 6 0.000000119 -0.000000116 -0.000000064 26 6 0.000000293 0.000000269 0.000000119 27 6 0.000000662 0.000000725 0.000000245 28 6 0.000000588 0.000001025 0.000000505 29 6 0.000000734 0.000000725 0.000000222 30 6 0.000000453 0.000000271 0.000000079 31 6 0.000000157 0.000000190 -0.000000021 32 1 -0.000001182 0.000000985 0.000001325 33 1 -0.000000699 0.000000390 0.000000784 34 1 0.000000160 0.000000160 0.000000221 35 1 0.000000161 -0.000000545 -0.000000544 36 1 -0.000000338 -0.000001415 -0.000000896 37 1 -0.000000681 -0.000001049 -0.000000548 38 1 -0.000000681 -0.000000813 -0.000000262 39 1 0.000000323 0.000000371 0.000000194 40 1 0.000000346 0.000000113 -0.000000114 41 1 0.000000680 0.000000927 0.000000418 42 1 0.000000808 0.000000921 0.000000393 43 1 0.000000307 0.000000124 -0.000000024 44 1 -0.000000636 -0.000000236 -0.000000015 45 1 -0.000000646 -0.000000268 0.000000222 46 1 0.000001029 0.000000015 -0.000000492 47 1 0.000001034 -0.000000521 -0.000000901 48 1 0.000001063 -0.000000083 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000076 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= 1.05D-11 DEPred=-6.65D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00224 0.00269 0.00318 0.00359 0.00767 Eigenvalues --- 0.00975 0.01044 0.01296 0.01406 0.01629 Eigenvalues --- 0.01804 0.01884 0.02029 0.02063 0.02078 Eigenvalues --- 0.02139 0.02150 0.02182 0.02186 0.02193 Eigenvalues --- 0.02200 0.02212 0.02214 0.02233 0.02238 Eigenvalues --- 0.02250 0.02263 0.02272 0.02297 0.02370 Eigenvalues --- 0.02443 0.02492 0.02702 0.03203 0.04403 Eigenvalues --- 0.04749 0.04869 0.05114 0.05394 0.05541 Eigenvalues --- 0.05624 0.05988 0.06311 0.06588 0.07281 Eigenvalues --- 0.07470 0.08317 0.08479 0.09550 0.12618 Eigenvalues --- 0.15067 0.15513 0.15706 0.15914 0.15945 Eigenvalues --- 0.15997 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16013 0.16038 0.16170 0.16648 0.18696 Eigenvalues --- 0.19076 0.19324 0.20637 0.21948 0.22131 Eigenvalues --- 0.22259 0.22974 0.23350 0.23498 0.23805 Eigenvalues --- 0.24098 0.24658 0.24695 0.24937 0.24976 Eigenvalues --- 0.25027 0.25251 0.25710 0.25861 0.26719 Eigenvalues --- 0.27155 0.28968 0.29299 0.30416 0.31424 Eigenvalues --- 0.31822 0.33726 0.34100 0.34396 0.34506 Eigenvalues --- 0.34549 0.34616 0.34710 0.34820 0.35345 Eigenvalues --- 0.35421 0.35454 0.35478 0.35496 0.35537 Eigenvalues --- 0.35668 0.35864 0.35968 0.36276 0.37025 Eigenvalues --- 0.39308 0.40410 0.41001 0.42223 0.42480 Eigenvalues --- 0.43043 0.43935 0.45535 0.45868 0.46733 Eigenvalues --- 0.46830 0.46885 0.47062 0.47258 0.47784 Eigenvalues --- 0.47887 0.48199 0.49361 0.51933 0.52556 Eigenvalues --- 0.53094 0.53910 0.54503 0.56285 0.59502 Eigenvalues --- 0.63993 0.67728 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.38705740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23867776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 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2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 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0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.845904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972145 6.683888 2 9 0 -2.022718 10.800282 2.799957 3 9 0 2.363363 9.401679 -0.057874 4 8 0 1.083671 8.433648 4.451400 5 7 0 1.115799 11.188037 5.100697 6 7 0 2.092484 10.915206 5.989031 7 7 0 2.736808 12.567198 4.584385 8 7 0 -0.483741 7.382290 6.488682 9 7 0 3.757603 4.217030 11.984185 10 6 0 3.038563 11.767004 5.638115 11 6 0 1.518604 12.169528 4.271783 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348429 8.333688 4.370284 15 6 0 -1.349776 7.107164 3.450945 16 6 0 -1.467935 7.888965 5.800946 17 6 0 -2.181497 7.280203 8.044548 18 6 0 -0.860939 7.037300 7.767576 19 6 0 2.977489 4.699675 11.271013 20 6 0 0.126036 6.446912 8.681543 21 6 0 -0.110902 6.377422 10.061345 22 6 0 0.818118 5.803931 10.912879 23 6 0 2.015367 5.291657 10.394971 24 6 0 2.267369 5.364752 9.019359 25 6 0 1.329194 5.937559 8.175648 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172048 9.309958 1.960959 28 6 0 1.278450 9.746385 0.649448 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815979 10.874530 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979971 11.816142 6.168293 33 1 0 0.898764 12.558110 3.475570 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960728 4.132438 36 1 0 -2.731541 7.071930 8.950878 37 1 0 -1.022410 6.792089 10.479770 38 1 0 0.628998 5.756755 11.979934 39 1 0 3.195403 4.970019 8.619768 40 1 0 1.519384 5.989267 7.109467 41 1 0 1.954083 8.706429 2.404513 42 1 0 0.422941 10.848265 -0.982149 43 1 0 -1.610941 11.481366 0.373715 44 1 0 -0.936752 11.089832 4.817266 45 1 0 -0.268736 10.108204 6.135432 46 1 0 -0.459624 6.501012 3.633322 47 1 0 -2.235844 6.493271 3.632622 48 1 0 -1.352882 7.413208 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786257 0.000000 5 N 5.428727 3.910761 5.599853 2.830067 0.000000 6 N 5.889400 5.207522 6.239328 3.088713 1.348142 7 N 7.615163 5.381381 5.631211 4.453851 2.190053 8 N 2.554263 5.259070 7.418985 2.777166 4.355312 9 N 9.345454 12.692571 13.184676 9.037290 10.146746 10 C 7.175847 5.882708 6.204430 4.042420 2.078711 11 C 6.595884 4.072109 5.207738 3.765399 1.346356 12 C 4.081846 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714441 3.809956 5.600359 2.946546 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248518 17 C 1.714133 6.318379 9.529201 4.990237 5.899965 18 C 2.541608 6.339322 8.787724 4.090026 5.314918 19 C 8.186563 11.574898 12.281273 8.002263 9.145355 20 C 3.981020 7.626404 9.492824 4.770565 6.023317 21 C 4.698409 8.714613 10.847429 6.093155 7.018178 22 C 6.072019 9.942504 11.648563 6.981163 7.928346 23 C 6.761970 10.214467 11.237231 6.787209 7.975328 24 C 6.292199 9.307567 9.934896 5.628988 7.112852 25 C 4.977259 7.986203 8.992248 4.490073 6.088380 26 C 5.254870 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641597 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825726 3.615655 2.348484 4.938827 5.162391 30 C 6.908506 2.342898 3.605784 4.790582 4.731318 31 C 5.588268 1.354314 4.064524 3.680152 3.700751 32 H 7.951302 6.957725 6.870823 4.772582 3.120538 33 H 6.798850 3.475841 4.959167 4.242360 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180711 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449983 7.227508 10.608648 6.054372 6.824093 37 H 4.422724 8.720422 11.371691 6.593294 7.268473 38 H 6.770982 10.804663 12.696548 8.003206 8.778365 39 H 7.117950 9.751459 9.779232 5.816479 7.441260 40 H 4.918264 7.366426 7.982960 3.637329 5.587955 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859637 4.504206 2.590779 5.982508 6.131600 43 H 7.345498 2.553446 4.506269 5.759951 5.464935 44 H 4.159686 2.309263 6.124346 3.357273 2.074354 45 H 3.480429 3.831556 6.766399 2.732966 2.038050 46 H 4.210522 4.649891 5.477961 2.605013 5.157843 47 H 3.467500 4.391936 6.575052 3.931239 5.952275 48 H 4.608119 3.475543 4.880062 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400919 6.393869 0.000000 9 N 9.142213 11.203766 7.629444 0.000000 10 C 1.320518 1.357098 5.688217 9.888970 0.000000 11 C 2.202635 1.319045 5.642843 11.302056 2.083065 12 C 2.424727 3.598270 3.370556 10.047383 3.463701 13 C 3.299930 4.399374 2.972981 10.018962 4.284465 14 C 4.596136 5.887071 2.477994 10.049374 5.713209 15 C 5.726450 6.913525 3.170735 10.356369 6.764270 16 C 4.676547 6.406695 1.303203 8.889420 5.947623 17 C 5.975392 8.007170 2.305106 7.757363 7.291867 18 C 5.188843 7.325044 1.377267 6.860368 6.489285 19 C 8.204595 10.327964 6.484383 1.161955 9.037721 20 C 5.575140 7.814137 2.460772 5.391484 6.785915 21 C 6.483064 8.741846 3.729971 4.830108 7.650600 22 C 7.210646 9.459017 4.874379 3.508066 8.265092 23 C 7.144408 9.338999 5.086785 2.591488 8.099675 24 C 6.326217 8.471399 4.247752 3.511161 7.281235 25 C 5.490071 7.670115 2.867025 4.833461 6.583574 26 C 4.052578 4.377411 4.430649 11.359820 4.677859 27 C 4.432764 4.465473 5.192093 11.536381 4.800253 28 C 5.526296 5.056434 6.541478 12.852869 5.662835 29 C 6.218780 5.539665 7.211680 13.937248 6.347825 30 C 5.954697 5.464539 6.689221 13.801454 6.255244 31 C 4.940240 4.905888 5.362568 12.578088 5.471466 32 H 2.099149 2.149025 6.299716 9.571862 1.081551 33 H 3.231344 2.146615 6.146485 12.253289 3.143435 34 H 3.187579 4.945554 1.946080 8.173043 4.307446 35 H 5.079536 6.140740 3.321554 10.945198 6.141514 36 H 6.842114 8.897588 3.348333 7.711057 8.143231 37 H 6.846122 9.068581 4.070292 5.634068 8.042567 38 H 8.040045 10.272252 5.833901 3.486967 9.063540 39 H 6.594123 8.614625 4.888423 3.493188 7.423871 40 H 5.084161 7.150339 2.517617 5.649188 6.152644 41 H 4.212675 4.502226 4.937284 10.732078 4.582510 42 H 7.168626 6.268573 8.285431 14.940517 7.177287 43 H 6.750383 6.149121 7.447539 14.710366 7.029465 44 H 3.252660 3.966344 4.092031 10.983492 4.115274 45 H 2.499608 4.181589 2.757104 9.226335 3.733251 46 H 5.616737 6.922450 2.988363 9.630082 6.632283 47 H 6.621223 7.907320 3.466598 10.528594 7.723576 48 H 6.082929 6.931984 4.178291 11.320455 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368280 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876131 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520202 1.502948 2.479452 17 C 7.199305 4.781301 4.814825 3.912039 4.671498 18 C 6.650004 4.379664 4.270399 3.668768 4.344784 19 C 10.340031 8.969275 8.934653 8.918502 9.256062 20 C 7.357551 5.361035 5.284903 4.931625 5.474771 21 C 8.350017 6.404386 6.529781 6.143828 6.764962 22 C 9.225815 7.485373 7.597303 7.341604 7.879000 23 C 9.222002 7.678031 7.633459 7.540951 7.927153 24 C 8.330972 6.832308 6.601566 6.595641 6.864909 25 C 7.356186 5.632204 5.345051 5.233727 5.555869 26 C 3.298955 2.513351 1.523503 2.534426 2.996707 27 C 3.692851 3.577505 2.531400 3.620878 3.664964 28 C 4.364701 4.718062 3.806380 4.768735 4.660628 29 C 4.694483 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613453 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319623 2.641008 1.922198 2.495931 3.092940 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120540 5.739804 5.874170 4.948421 5.670960 37 H 8.597249 6.555440 6.819582 6.309408 7.043495 38 H 10.066312 8.347856 8.559958 8.273909 8.859052 39 H 8.576104 7.290331 6.944124 7.072397 7.207134 40 H 6.800594 5.141321 4.625560 4.606928 4.781899 41 H 3.958459 3.814230 2.720999 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065532 43 H 5.046044 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037639 4.212890 2.775800 2.166054 1.092269 47 H 6.835517 4.711342 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609412 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756232 10.303394 6.767302 27 C 4.871779 7.237143 6.558568 10.544735 7.379528 28 C 6.126220 8.528822 7.910997 11.881652 8.759517 29 C 6.573415 8.982520 8.552613 12.926357 9.551940 30 C 5.866607 8.207752 7.960499 12.739925 9.094976 31 C 4.524246 6.845504 6.606869 11.496180 7.764935 32 H 6.725871 7.877738 6.987807 8.814012 7.070917 33 H 5.727962 7.630195 7.210909 11.262549 8.065110 34 H 2.456059 4.205523 3.190600 7.111634 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603305 2.937505 37 H 4.826284 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181644 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029567 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282737 9.783468 6.917245 42 H 7.638275 10.049648 9.629615 13.945280 10.622947 43 H 6.510041 8.764530 8.659180 13.630705 9.868274 44 H 3.390476 5.145679 5.013291 9.889703 6.133421 45 H 2.544598 3.911646 3.527755 8.134147 4.477007 46 H 2.764362 4.799052 4.188163 8.566964 5.082368 47 H 2.690590 4.481887 4.391375 9.420236 5.574247 48 H 3.434104 5.704711 5.401273 10.236037 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082110 9.040807 7.933345 6.720665 27 C 8.709878 9.620519 9.380326 8.159988 7.072492 28 C 10.092770 11.004221 10.740712 9.499057 8.435249 29 C 10.848339 11.859501 11.722823 10.536155 9.391066 30 C 10.325759 11.436389 11.462145 10.369951 9.136593 31 C 8.970652 10.104604 10.190681 9.150123 7.885587 32 H 7.840329 8.285837 8.018316 7.258238 6.753801 33 H 9.088055 10.046840 10.095853 9.184284 8.130664 34 H 5.124151 6.015093 5.859974 4.742204 3.554230 35 H 6.800224 8.070051 8.399888 7.542164 6.167029 36 H 2.929714 4.249394 5.271424 5.282826 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265319 9.061303 8.689756 7.417624 6.431417 42 H 11.926113 12.926452 12.761292 11.554263 10.430799 43 H 11.052173 12.215055 12.324293 11.278361 10.012410 44 H 7.098534 8.256925 8.569985 7.791054 6.554323 45 H 5.418158 6.521658 6.823484 6.103213 4.910208 46 H 6.438661 7.423645 7.301234 6.143043 4.914272 47 H 6.771800 7.924899 8.077502 7.111218 5.801499 48 H 7.828307 8.929709 8.929457 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645091 6.483808 7.257114 7.265010 33 H 3.118539 3.594332 4.004613 4.031082 3.601442 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338107 9.150161 10.519366 11.160721 10.513816 38 H 10.060613 10.644249 12.029915 12.855609 12.386470 39 H 8.159308 8.201755 9.487591 10.617654 10.592971 40 H 5.900371 6.136349 7.477021 8.482198 8.319621 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031722 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653674 4.738866 5.444912 5.226994 47 H 4.006636 4.726723 5.642016 5.964145 5.410571 48 H 2.663787 3.188631 3.929215 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937925 4.899525 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842283 8.677253 8.558988 5.246694 5.201356 37 H 9.136137 8.297816 9.273441 5.652399 6.812375 38 H 11.039067 9.039931 10.892906 7.038702 8.940022 39 H 9.449554 7.314006 9.450738 5.027448 8.081440 40 H 7.127328 6.394745 7.532601 2.767160 5.623244 41 H 3.368335 5.285885 4.134768 3.165039 4.518033 42 H 3.389608 8.044754 4.798045 6.928784 6.055451 43 H 2.134963 8.059001 4.132736 6.554556 4.565495 44 H 2.791910 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017906 46 H 4.248065 7.374733 6.209552 2.666751 3.061480 47 H 4.429976 8.567318 6.828814 3.905822 2.517677 48 H 3.069206 7.874696 5.717752 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310184 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816687 10.106687 7.357380 5.450553 42 H 11.084967 12.244067 13.927725 11.594703 9.501910 43 H 9.709099 11.156524 13.133652 11.554046 9.237556 44 H 6.037512 7.109281 9.066261 8.305771 6.107582 45 H 4.817791 5.517057 7.341611 6.676311 4.594754 46 H 5.810677 6.875704 8.450145 6.369286 4.032610 47 H 5.372561 6.960255 8.855925 7.529301 5.142393 48 H 6.701212 8.108447 9.920199 8.081949 5.695495 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401570 6.062549 4.763050 4.394181 47 H 4.895080 6.879768 5.990999 4.921320 4.816774 48 H 3.550837 5.138577 4.553028 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433389145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000028 0.000019 -0.000026 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3127 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3522. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2870 34. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000193 -0.000001193 -0.000000783 2 9 -0.000000052 -0.000000329 -0.000000237 3 9 0.000001068 0.000001358 0.000000574 4 8 0.000000414 0.000000369 0.000000031 5 7 -0.000000753 0.000000185 0.000000636 6 7 -0.000000899 0.000000561 0.000000752 7 7 -0.000000690 0.000000744 0.000001165 8 7 0.000000052 -0.000000374 -0.000000477 9 7 -0.000000302 0.000000157 0.000000154 10 6 -0.000001055 0.000000874 0.000001012 11 6 -0.000000987 0.000000444 0.000000929 12 6 -0.000000357 -0.000000094 0.000000062 13 6 -0.000000069 0.000000071 -0.000000002 14 6 0.000000371 -0.000000337 -0.000000482 15 6 0.000000828 -0.000000192 -0.000000558 16 6 0.000000255 -0.000000622 -0.000000382 17 6 -0.000000290 -0.000001080 -0.000000836 18 6 -0.000000103 -0.000000669 -0.000000419 19 6 -0.000000199 -0.000000055 0.000000075 20 6 -0.000000148 -0.000000509 -0.000000351 21 6 -0.000000429 -0.000000834 -0.000000359 22 6 -0.000000464 -0.000000642 -0.000000338 23 6 -0.000000176 -0.000000206 -0.000000004 24 6 0.000000146 0.000000074 0.000000138 25 6 0.000000134 -0.000000022 -0.000000184 26 6 0.000000329 0.000000254 0.000000116 27 6 0.000000604 0.000000711 0.000000353 28 6 0.000000691 0.000001005 0.000000417 29 6 0.000000735 0.000000725 0.000000232 30 6 0.000000378 0.000000314 0.000000106 31 6 0.000000171 0.000000150 -0.000000043 32 1 -0.000001162 0.000000977 0.000001301 33 1 -0.000000788 0.000000523 0.000000627 34 1 0.000000155 0.000000146 0.000000162 35 1 0.000000167 -0.000000545 -0.000000528 36 1 -0.000000396 -0.000001377 -0.000000951 37 1 -0.000000652 -0.000001157 -0.000000557 38 1 -0.000000714 -0.000000838 -0.000000344 39 1 0.000000330 0.000000432 0.000000152 40 1 0.000000396 0.000000130 -0.000000087 41 1 0.000000659 0.000000907 0.000000406 42 1 0.000000808 0.000000934 0.000000349 43 1 0.000000303 0.000000140 -0.000000043 44 1 -0.000000653 -0.000000255 0.000000059 45 1 -0.000000619 -0.000000283 0.000000075 46 1 0.000001059 0.000000020 -0.000000463 47 1 0.000001046 -0.000000512 -0.000000892 48 1 0.000001050 -0.000000076 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 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 0.000000205 RMS 0.000000048 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 42 DE= -2.14D-11 DEPred=-3.85D-11 R= 5.56D-01 Trust test= 5.56D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00201 0.00239 0.00321 0.00347 0.00767 Eigenvalues --- 0.00968 0.01071 0.01283 0.01441 0.01631 Eigenvalues --- 0.01804 0.01885 0.02033 0.02062 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02202 0.02212 0.02215 0.02234 0.02239 Eigenvalues --- 0.02248 0.02263 0.02272 0.02299 0.02372 Eigenvalues --- 0.02445 0.02492 0.02706 0.03205 0.04380 Eigenvalues --- 0.04757 0.04780 0.05121 0.05418 0.05546 Eigenvalues --- 0.05626 0.05990 0.06337 0.06629 0.07320 Eigenvalues --- 0.07509 0.08339 0.08479 0.09561 0.12647 Eigenvalues --- 0.15235 0.15521 0.15744 0.15927 0.15953 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16015 0.16033 0.16184 0.16686 0.18722 Eigenvalues --- 0.19055 0.19365 0.20543 0.21918 0.22107 Eigenvalues --- 0.22243 0.22972 0.23396 0.23520 0.23821 Eigenvalues --- 0.24112 0.24655 0.24732 0.24939 0.24979 Eigenvalues --- 0.25030 0.25266 0.25757 0.25893 0.26762 Eigenvalues --- 0.27230 0.29013 0.29313 0.30427 0.31404 Eigenvalues --- 0.31953 0.33695 0.34088 0.34407 0.34506 Eigenvalues --- 0.34562 0.34665 0.34711 0.34820 0.35343 Eigenvalues --- 0.35420 0.35455 0.35479 0.35496 0.35536 Eigenvalues --- 0.35667 0.35905 0.35969 0.36281 0.37095 Eigenvalues --- 0.39292 0.40346 0.41010 0.42236 0.42530 Eigenvalues --- 0.43114 0.43968 0.45531 0.45908 0.46685 Eigenvalues --- 0.46854 0.46901 0.47084 0.47279 0.47740 Eigenvalues --- 0.47886 0.48208 0.49442 0.52000 0.52438 Eigenvalues --- 0.53321 0.53946 0.54498 0.56312 0.59529 Eigenvalues --- 0.64066 0.67916 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.83779907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52877 0.47123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 -0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 -0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 0.00000 -0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.560556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961293 7.972135 6.683886 2 9 0 -2.022715 10.800291 2.799960 3 9 0 2.363354 9.401666 -0.057879 4 8 0 1.083666 8.433643 4.451398 5 7 0 1.115809 11.188029 5.100698 6 7 0 2.092490 10.915194 5.989034 7 7 0 2.736831 12.567174 4.584381 8 7 0 -0.483745 7.382297 6.488685 9 7 0 3.757614 4.217054 11.984187 10 6 0 3.038577 11.766982 5.638115 11 6 0 1.518624 12.169513 4.271780 12 6 0 -0.113283 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348435 8.333694 4.370287 15 6 0 -1.349791 7.107171 3.450946 16 6 0 -1.467939 7.888969 5.800948 17 6 0 -2.181504 7.280193 8.044545 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977497 4.699694 11.271014 20 6 0 0.126033 6.446915 8.681544 21 6 0 -0.110923 6.377384 10.061340 22 6 0 0.818100 5.803898 10.912875 23 6 0 2.015372 5.291670 10.394973 24 6 0 2.267392 5.364806 9.019366 25 6 0 1.329213 5.937607 8.175655 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172042 9.309952 1.960956 28 6 0 1.278443 9.746378 0.649445 29 6 0 0.303695 10.525243 0.045849 30 6 0 -0.815980 10.874533 0.793110 31 6 0 -0.919921 10.436970 2.102816 32 1 0 3.979985 11.816114 6.168294 33 1 0 0.898788 12.558098 3.475565 34 1 0 0.937435 8.020062 5.322184 35 1 0 -2.212722 8.960739 4.132444 36 1 0 -2.731550 7.071916 8.950874 37 1 0 -1.022449 6.792013 10.479763 38 1 0 0.628965 5.756689 11.979925 39 1 0 3.195443 4.970109 8.619779 40 1 0 1.519419 5.989346 7.109478 41 1 0 1.954075 8.706418 2.404509 42 1 0 0.422936 10.848262 -0.982150 43 1 0 -1.610940 11.481373 0.373717 44 1 0 -0.936743 11.089838 4.817265 45 1 0 -0.268733 10.108206 6.135431 46 1 0 -0.459639 6.501016 3.633318 47 1 0 -2.235860 6.493282 3.632626 48 1 0 -1.352900 7.413216 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895332 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428741 3.910764 5.599855 2.830065 0.000000 6 N 5.889410 5.207525 6.239334 3.088713 1.348142 7 N 7.615177 5.381386 5.631208 4.453843 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355305 9 N 9.345456 12.692567 13.184670 9.037285 10.146726 10 C 7.175858 5.882712 6.204434 4.042416 2.078711 11 C 6.595900 4.072114 5.207734 3.765392 1.346356 12 C 4.081861 3.015544 5.818298 2.420415 1.442326 13 C 4.030189 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840993 15 C 3.714432 3.809954 5.600357 2.946548 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248518 17 C 1.714133 6.318385 9.529201 4.990240 5.899975 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574894 12.281268 8.002258 9.145336 20 C 3.981020 7.626404 9.492822 4.770564 6.023312 21 C 4.698409 8.714626 10.847439 6.093168 7.018202 22 C 6.072019 9.942513 11.648570 6.981172 7.928361 23 C 6.761971 10.214464 11.237227 6.787205 7.975313 24 C 6.292201 9.307553 9.934880 5.628970 7.112808 25 C 4.977261 7.986189 8.992232 4.490053 6.088336 26 C 5.254875 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681716 29 C 7.825730 3.615655 2.348484 4.938827 5.162394 30 C 6.908511 2.342898 3.605784 4.790581 4.731321 31 C 5.588274 1.354314 4.064524 3.680152 3.700754 32 H 7.951311 6.957728 6.870829 4.772578 3.120538 33 H 6.798869 3.475847 4.959157 4.242353 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180706 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227515 10.608648 6.054375 6.824105 37 H 4.422724 8.720447 11.371713 6.593319 7.268525 38 H 6.770982 10.804680 12.696563 8.003222 8.778397 39 H 7.117953 9.751436 9.779204 5.816449 7.441193 40 H 4.918268 7.366401 7.982930 3.637288 5.587881 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345504 2.553446 4.506269 5.759951 5.464939 44 H 4.159705 2.309263 6.124344 3.357273 2.074354 45 H 3.480443 3.831554 6.766400 2.732968 2.038050 46 H 4.210514 4.649888 5.477956 2.605013 5.157842 47 H 3.467485 4.391935 6.575051 3.931239 5.952275 48 H 4.608110 3.475540 4.880063 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400909 6.393859 0.000000 9 N 9.142186 11.203733 7.629444 0.000000 10 C 1.320518 1.357098 5.688206 9.888935 0.000000 11 C 2.202635 1.319046 5.642835 11.302031 2.083065 12 C 2.424727 3.598270 3.370553 10.047373 3.463701 13 C 3.299931 4.399371 2.972979 10.018956 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913522 3.170740 10.356378 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975399 8.007180 2.305106 7.757365 7.291874 18 C 5.188840 7.325042 1.377267 6.860369 6.489281 19 C 8.204571 10.327934 6.484383 1.161955 9.037690 20 C 5.575131 7.814127 2.460772 5.391485 6.785903 21 C 6.483088 8.741870 3.729974 4.830108 7.650623 22 C 7.210661 9.459031 4.874382 3.508066 8.265106 23 C 7.144387 9.338975 5.086785 2.591488 8.099649 24 C 6.326161 8.471339 4.247749 3.511162 7.281171 25 C 5.490016 7.670058 2.867021 4.833461 6.583513 26 C 4.052582 4.377410 4.430648 11.359815 4.677861 27 C 4.432769 4.465469 5.192092 11.536375 4.800255 28 C 5.526302 5.056432 6.541477 12.852863 5.662839 29 C 6.218786 5.539667 7.211679 13.937242 6.347830 30 C 5.954702 5.464543 6.689221 13.801449 6.255250 31 C 4.940244 4.905891 5.362567 12.578083 5.471470 32 H 2.099149 2.149024 6.299704 9.571821 1.081551 33 H 3.231344 2.146615 6.146480 12.253267 3.143435 34 H 3.187574 4.945544 1.946079 8.173039 4.307437 35 H 5.079534 6.140740 3.321553 10.945196 6.141513 36 H 6.842123 8.897601 3.348333 7.711062 8.143241 37 H 6.846175 9.068638 4.070299 5.634067 8.042624 38 H 8.040078 10.272287 5.833904 3.486967 9.063576 39 H 6.594040 8.614532 4.888418 3.493188 7.423773 40 H 5.084072 7.150248 2.517610 5.649187 6.152547 41 H 4.212680 4.502220 4.937283 10.732072 4.582511 42 H 7.168633 6.268575 8.285431 14.940511 7.177293 43 H 6.750388 6.149127 7.447539 14.710360 7.029471 44 H 3.252660 3.966346 4.092031 10.983484 4.115275 45 H 2.499608 4.181590 2.757100 9.226326 3.733251 46 H 5.616737 6.922443 2.988371 9.630094 6.632279 47 H 6.621222 7.907317 3.466602 10.528604 7.723573 48 H 6.082931 6.931982 4.178296 11.320465 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479451 17 C 7.199317 4.781312 4.814829 3.912039 4.671493 18 C 6.650004 4.379668 4.270401 3.668769 4.344785 19 C 10.340009 8.969265 8.934649 8.918502 9.256070 20 C 7.357544 5.361034 5.284902 4.931626 5.474774 21 C 8.350042 6.404408 6.529794 6.143832 6.764961 22 C 9.225830 7.485389 7.597313 7.341608 7.879001 23 C 9.221983 7.678025 7.633456 7.540952 7.927161 24 C 8.330923 6.832279 6.601549 6.595638 6.864922 25 C 7.356138 5.632174 5.345033 5.233723 5.555882 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100188 30 C 4.385030 4.390930 3.847890 4.419906 4.641343 31 C 3.694944 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319615 2.641006 1.922197 2.495932 3.092944 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120554 5.739816 5.874174 4.948421 5.670953 37 H 8.597303 6.555484 6.819608 6.309417 7.043490 38 H 10.066345 8.347884 8.559974 8.273915 8.859050 39 H 8.576027 7.290286 6.944097 7.072391 7.207151 40 H 6.800515 5.141268 4.625526 4.606921 4.781920 41 H 3.958452 3.814231 2.720998 3.861318 3.816824 42 H 5.527207 6.124726 5.433032 6.173280 6.065530 43 H 5.046048 5.072062 4.696866 5.094051 5.354547 44 H 2.737166 1.091734 2.187177 2.822341 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037634 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429534 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760966 2.484479 3.718940 1.401057 26 C 3.860923 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552614 12.926352 9.551940 30 C 5.866608 8.207756 7.960501 12.739921 9.094976 31 C 4.524247 6.845508 6.606871 11.496176 7.764935 32 H 6.725867 7.877744 6.987801 8.813975 7.070903 33 H 5.727964 7.630208 7.210912 11.262529 8.065106 34 H 2.456059 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937507 37 H 4.826290 2.740805 2.728040 4.582951 2.161410 38 H 6.864647 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880386 4.631824 2.673887 3.406765 40 H 3.774271 4.029574 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764535 8.659183 13.630701 9.868274 44 H 3.390481 5.145694 5.013298 9.889696 6.133423 45 H 2.544600 3.911658 3.527759 8.134140 4.477006 46 H 2.764363 4.799048 4.188166 8.566976 5.082374 47 H 2.690589 4.481877 4.391374 9.420245 5.574250 48 H 3.434104 5.704706 5.401274 10.236046 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038600 9.082120 9.040804 7.933328 6.720649 27 C 8.709890 9.620527 9.380322 8.159971 7.072474 28 C 10.092781 11.004229 10.740708 9.499041 8.435233 29 C 10.848351 11.859510 11.722819 10.536140 9.391051 30 C 10.325771 11.436398 11.462141 10.369936 9.136578 31 C 8.970665 10.104613 10.190678 9.150108 7.885572 32 H 7.840352 8.285850 8.018285 7.258165 6.753734 33 H 9.088079 10.046856 10.095838 9.184240 8.130622 34 H 5.124163 6.015102 5.859971 4.742186 3.554210 35 H 6.800228 8.070054 8.399888 7.542160 6.167024 36 H 2.929709 4.249392 5.271429 5.282834 4.286889 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265330 9.061311 8.689751 7.417606 6.431399 42 H 11.926124 12.926460 12.761289 11.554248 10.430784 43 H 11.052185 12.215065 12.324290 11.278347 10.012396 44 H 7.098558 8.256942 8.569980 7.791029 6.554298 45 H 5.418183 6.521675 6.823478 6.103185 4.910178 46 H 6.438661 7.423647 7.301245 6.143060 4.914290 47 H 6.771791 7.924894 8.077511 7.111238 5.801520 48 H 7.828308 8.929712 8.929465 7.816220 6.535085 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654291 5.645094 6.483813 7.257120 7.265016 33 H 3.118535 3.594323 4.004605 4.031078 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295127 8.312989 9.599298 10.021858 9.202088 37 H 8.338132 9.150184 10.519388 11.160745 10.513841 38 H 10.060629 10.644264 12.029931 12.855625 12.386486 39 H 8.159281 8.201726 9.487564 10.617627 10.592945 40 H 5.900340 6.136317 7.476991 8.482170 8.319595 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320378 3.653669 4.738861 5.444907 5.226989 47 H 4.006636 4.726722 5.642015 5.964144 5.410571 48 H 2.663787 3.188632 3.929215 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937917 4.899517 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842288 8.677261 8.559004 5.246696 5.201356 37 H 9.136162 8.297873 9.273494 5.652422 6.812384 38 H 11.039083 9.039968 10.892939 7.038717 8.940027 39 H 9.449529 7.313896 9.450669 5.027420 8.081433 40 H 7.127300 6.394642 7.532531 2.767117 5.623236 41 H 3.368335 5.285886 4.134758 3.165038 4.518034 42 H 3.389608 8.044761 4.798041 6.928784 6.055453 43 H 2.134963 8.059008 4.132739 6.554556 4.565497 44 H 2.791908 5.150434 2.706496 3.631943 2.574910 45 H 4.098062 4.579261 3.799995 2.544908 3.017901 46 H 4.248062 7.374729 6.209545 2.666756 3.061480 47 H 4.429976 8.567315 6.828813 3.905824 2.517678 48 H 3.069204 7.874697 5.717749 3.760575 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310167 0.000000 38 H 4.711479 2.459584 0.000000 39 H 6.297338 4.956762 4.300709 0.000000 40 H 4.757460 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816710 10.106702 7.357349 5.450518 42 H 11.084969 12.244090 13.927741 11.594676 9.501884 43 H 9.709104 11.156549 13.133668 11.554022 9.237532 44 H 6.037528 7.109327 9.066290 8.305731 6.107536 45 H 4.817805 5.517105 7.341640 6.676268 4.594700 46 H 5.810671 6.875699 8.450144 6.369309 4.032638 47 H 5.372549 6.960236 8.855913 7.529330 5.142428 48 H 6.701205 8.108445 9.920199 8.081965 5.695513 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492819 6.401565 6.062545 4.763050 4.394182 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550839 5.138576 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436007688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1365 732. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000124 -0.000001142 -0.000000884 2 9 -0.000000044 -0.000000335 -0.000000240 3 9 0.000001038 0.000001379 0.000000595 4 8 0.000000256 0.000000368 0.000000157 5 7 -0.000000690 0.000000388 0.000000432 6 7 -0.000000786 0.000000384 0.000000868 7 7 -0.000001159 0.000000836 0.000001021 8 7 0.000000093 -0.000000422 -0.000000276 9 7 -0.000000197 0.000000069 0.000000239 10 6 -0.000001011 0.000000746 0.000001134 11 6 -0.000000770 0.000000588 0.000000777 12 6 -0.000000548 -0.000000121 0.000000159 13 6 0.000000110 0.000000066 0.000000001 14 6 0.000000324 -0.000000351 -0.000000402 15 6 0.000000895 -0.000000230 -0.000000607 16 6 0.000000052 -0.000000554 -0.000000528 17 6 -0.000000111 -0.000001128 -0.000000801 18 6 -0.000000088 -0.000000712 -0.000000399 19 6 -0.000000219 -0.000000028 0.000000096 20 6 -0.000000117 -0.000000502 -0.000000446 21 6 -0.000000438 -0.000000756 -0.000000479 22 6 -0.000000502 -0.000000594 -0.000000225 23 6 -0.000000194 -0.000000183 -0.000000124 24 6 0.000000067 0.000000093 -0.000000082 25 6 0.000000089 -0.000000086 -0.000000064 26 6 0.000000309 0.000000305 0.000000082 27 6 0.000000578 0.000000745 0.000000320 28 6 0.000000757 0.000000960 0.000000398 29 6 0.000000673 0.000000751 0.000000273 30 6 0.000000385 0.000000313 0.000000072 31 6 0.000000218 0.000000094 -0.000000021 32 1 -0.000001116 0.000000985 0.000001339 33 1 -0.000000703 0.000000417 0.000000760 34 1 0.000000183 0.000000197 0.000000069 35 1 0.000000187 -0.000000576 -0.000000534 36 1 -0.000000398 -0.000001402 -0.000000916 37 1 -0.000000662 -0.000001099 -0.000000544 38 1 -0.000000696 -0.000000819 -0.000000299 39 1 0.000000310 0.000000395 0.000000182 40 1 0.000000367 0.000000103 -0.000000052 41 1 0.000000655 0.000000916 0.000000400 42 1 0.000000816 0.000000932 0.000000345 43 1 0.000000311 0.000000132 -0.000000042 44 1 -0.000000596 -0.000000293 0.000000075 45 1 -0.000000615 -0.000000266 0.000000073 46 1 0.000001029 0.000000023 -0.000000470 47 1 0.000001033 -0.000000511 -0.000000887 48 1 0.000001048 -0.000000074 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001402 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 0.000000131 RMS 0.000000029 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 43 DE= -3.32D-11 DEPred=-2.56D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00228 0.00273 0.00318 0.00361 0.00767 Eigenvalues --- 0.00974 0.01045 0.01302 0.01409 0.01631 Eigenvalues --- 0.01804 0.01884 0.02029 0.02062 0.02078 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02200 0.02213 0.02214 0.02234 0.02238 Eigenvalues --- 0.02250 0.02263 0.02272 0.02297 0.02370 Eigenvalues --- 0.02445 0.02493 0.02708 0.03203 0.04402 Eigenvalues --- 0.04749 0.04871 0.05109 0.05383 0.05540 Eigenvalues --- 0.05624 0.05988 0.06309 0.06591 0.07279 Eigenvalues --- 0.07487 0.08318 0.08473 0.09555 0.12610 Eigenvalues --- 0.14932 0.15527 0.15692 0.15917 0.15951 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16013 0.16034 0.16163 0.16635 0.18675 Eigenvalues --- 0.19075 0.19348 0.20644 0.21952 0.22159 Eigenvalues --- 0.22266 0.22980 0.23352 0.23503 0.23792 Eigenvalues --- 0.24107 0.24676 0.24712 0.24941 0.24977 Eigenvalues --- 0.25030 0.25253 0.25742 0.25879 0.26784 Eigenvalues --- 0.27145 0.28987 0.29290 0.30419 0.31439 Eigenvalues --- 0.31893 0.33725 0.34142 0.34389 0.34509 Eigenvalues --- 0.34558 0.34637 0.34710 0.34821 0.35345 Eigenvalues --- 0.35421 0.35454 0.35466 0.35496 0.35537 Eigenvalues --- 0.35669 0.35869 0.35969 0.36276 0.37017 Eigenvalues --- 0.39228 0.40422 0.41043 0.42243 0.42469 Eigenvalues --- 0.43063 0.43932 0.45535 0.45879 0.46666 Eigenvalues --- 0.46826 0.46886 0.47017 0.47287 0.47812 Eigenvalues --- 0.47879 0.48194 0.49268 0.51992 0.52587 Eigenvalues --- 0.53095 0.53920 0.54503 0.56293 0.59511 Eigenvalues --- 0.63987 0.67719 1.26928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.46049572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27927699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 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D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.360385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972146 6.683888 2 9 0 -2.022718 10.800282 2.799956 3 9 0 2.363364 9.401679 -0.057874 4 8 0 1.083671 8.433647 4.451400 5 7 0 1.115799 11.188037 5.100697 6 7 0 2.092484 10.915207 5.989031 7 7 0 2.736808 12.567197 4.584383 8 7 0 -0.483742 7.382290 6.488683 9 7 0 3.757604 4.217030 11.984184 10 6 0 3.038563 11.767004 5.638114 11 6 0 1.518604 12.169528 4.271783 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333688 4.370284 15 6 0 -1.349777 7.107164 3.450945 16 6 0 -1.467935 7.888966 5.800947 17 6 0 -2.181497 7.280204 8.044549 18 6 0 -0.860939 7.037300 7.767576 19 6 0 2.977489 4.699675 11.271012 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110903 6.377419 10.061344 22 6 0 0.818117 5.803928 10.912879 23 6 0 2.015367 5.291656 10.394971 24 6 0 2.267370 5.364754 9.019359 25 6 0 1.329195 5.937562 8.175648 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172048 9.309958 1.960959 28 6 0 1.278450 9.746385 0.649448 29 6 0 0.303699 10.525245 0.045850 30 6 0 -0.815978 10.874530 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979971 11.816141 6.168291 33 1 0 0.898764 12.558110 3.475570 34 1 0 0.937439 8.020064 5.322184 35 1 0 -2.212718 8.960729 4.132438 36 1 0 -2.731541 7.071933 8.950879 37 1 0 -1.022412 6.792084 10.479770 38 1 0 0.628996 5.756750 11.979933 39 1 0 3.195405 4.970023 8.619768 40 1 0 1.519386 5.989272 7.109468 41 1 0 1.954083 8.706428 2.404513 42 1 0 0.422941 10.848265 -0.982148 43 1 0 -1.610940 11.481366 0.373715 44 1 0 -0.936753 11.089832 4.817266 45 1 0 -0.268736 10.108204 6.135431 46 1 0 -0.459624 6.501012 3.633322 47 1 0 -2.235844 6.493271 3.632623 48 1 0 -1.352883 7.413207 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786257 0.000000 5 N 5.428726 3.910761 5.599853 2.830067 0.000000 6 N 5.889399 5.207523 6.239327 3.088713 1.348142 7 N 7.615162 5.381380 5.631209 4.453850 2.190053 8 N 2.554263 5.259071 7.418985 2.777167 4.355312 9 N 9.345454 12.692572 13.184675 9.037290 10.146747 10 C 7.175847 5.882708 6.204428 4.042419 2.078711 11 C 6.595883 4.072108 5.207738 3.765399 1.346356 12 C 4.081846 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714442 3.809956 5.600359 2.946546 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529201 4.990237 5.899964 18 C 2.541608 6.339323 8.787723 4.090026 5.314918 19 C 8.186564 11.574898 12.281272 8.002263 9.145355 20 C 3.981020 7.626404 9.492823 4.770565 6.023317 21 C 4.698409 8.714615 10.847429 6.093156 7.018181 22 C 6.072019 9.942505 11.648563 6.981164 7.928348 23 C 6.761970 10.214467 11.237231 6.787209 7.975328 24 C 6.292199 9.307567 9.934895 5.628987 7.112851 25 C 4.977259 7.986203 8.992247 4.490072 6.088378 26 C 5.254870 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825727 3.615655 2.348484 4.938827 5.162391 30 C 6.908506 2.342898 3.605784 4.790582 4.731318 31 C 5.588268 1.354314 4.064524 3.680152 3.700751 32 H 7.951302 6.957724 6.870821 4.772582 3.120538 33 H 6.798849 3.475840 4.959167 4.242361 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180711 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449983 7.227508 10.608648 6.054372 6.824093 37 H 4.422725 8.720424 11.371693 6.593296 7.268478 38 H 6.770982 10.804665 12.696548 8.003207 8.778368 39 H 7.117950 9.751458 9.779230 5.816477 7.441258 40 H 4.918265 7.366425 7.982957 3.637327 5.587952 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131599 43 H 7.345499 2.553446 4.506269 5.759951 5.464935 44 H 4.159685 2.309264 6.124346 3.357273 2.074354 45 H 3.480428 3.831556 6.766399 2.732966 2.038050 46 H 4.210522 4.649891 5.477961 2.605013 5.157843 47 H 3.467500 4.391936 6.575053 3.931239 5.952275 48 H 4.608119 3.475543 4.880063 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400920 6.393869 0.000000 9 N 9.142213 11.203767 7.629444 0.000000 10 C 1.320518 1.357098 5.688217 9.888971 0.000000 11 C 2.202635 1.319045 5.642843 11.302057 2.083065 12 C 2.424727 3.598270 3.370557 10.047383 3.463701 13 C 3.299930 4.399373 2.972981 10.018962 4.284465 14 C 4.596136 5.887071 2.477994 10.049374 5.713208 15 C 5.726450 6.913524 3.170735 10.356369 6.764269 16 C 4.676547 6.406695 1.303203 8.889420 5.947622 17 C 5.975392 8.007170 2.305106 7.757363 7.291867 18 C 5.188843 7.325044 1.377267 6.860368 6.489285 19 C 8.204596 10.327965 6.484382 1.161955 9.037722 20 C 5.575141 7.814138 2.460772 5.391484 6.785916 21 C 6.483067 8.741849 3.729971 4.830108 7.650603 22 C 7.210649 9.459020 4.874379 3.508066 8.265095 23 C 7.144409 9.339000 5.086785 2.591488 8.099676 24 C 6.326215 8.471397 4.247751 3.511161 7.281233 25 C 5.490069 7.670113 2.867024 4.833461 6.583571 26 C 4.052578 4.377410 4.430649 11.359820 4.677858 27 C 4.432764 4.465471 5.192093 11.536380 4.800252 28 C 5.526296 5.056432 6.541478 12.852868 5.662834 29 C 6.218780 5.539663 7.211680 13.937247 6.347823 30 C 5.954697 5.464537 6.689222 13.801454 6.255243 31 C 4.940240 4.905887 5.362568 12.578088 5.471465 32 H 2.099149 2.149025 6.299716 9.571863 1.081551 33 H 3.231344 2.146615 6.146486 12.253289 3.143435 34 H 3.187580 4.945554 1.946081 8.173043 4.307446 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842113 8.897588 3.348333 7.711058 8.143231 37 H 6.846126 9.068586 4.070293 5.634068 8.042573 38 H 8.040049 10.272256 5.833901 3.486967 9.063545 39 H 6.594120 8.614621 4.888422 3.493188 7.423867 40 H 5.084157 7.150334 2.517616 5.649188 6.152639 41 H 4.212675 4.502225 4.937284 10.732077 4.582509 42 H 7.168626 6.268570 8.285432 14.940517 7.177286 43 H 6.750383 6.149119 7.447539 14.710366 7.029464 44 H 3.252660 3.966345 4.092031 10.983492 4.115275 45 H 2.499608 4.181589 2.757105 9.226335 3.733251 46 H 5.616737 6.922449 2.988363 9.630082 6.632282 47 H 6.621223 7.907319 3.466597 10.528593 7.723575 48 H 6.082929 6.931983 4.178291 11.320455 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368280 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876131 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520202 1.502948 2.479452 17 C 7.199305 4.781301 4.814825 3.912039 4.671498 18 C 6.650004 4.379664 4.270399 3.668768 4.344783 19 C 10.340032 8.969275 8.934654 8.918502 9.256062 20 C 7.357551 5.361035 5.284903 4.931625 5.474770 21 C 8.350020 6.404388 6.529782 6.143828 6.764962 22 C 9.225817 7.485375 7.597304 7.341604 7.879000 23 C 9.222002 7.678032 7.633459 7.540951 7.927153 24 C 8.330971 6.832307 6.601565 6.595641 6.864909 25 C 7.356184 5.632202 5.345049 5.233726 5.555869 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692851 3.577504 2.531399 3.620878 3.664964 28 C 4.364700 4.718062 3.806380 4.768735 4.660628 29 C 4.694483 5.077069 4.349244 5.121834 5.100190 30 C 4.385027 4.390930 3.847890 4.419906 4.641346 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867867 5.896555 34 H 4.319624 2.641008 1.922198 2.495931 3.092940 35 H 4.923268 2.742591 2.168247 1.093959 2.155181 36 H 8.120539 5.739803 5.874169 4.948421 5.670960 37 H 8.597253 6.555443 6.819584 6.309409 7.043494 38 H 10.066315 8.347859 8.559959 8.273910 8.859052 39 H 8.576101 7.290329 6.944122 7.072396 7.207134 40 H 6.800590 5.141318 4.625558 4.606927 4.781900 41 H 3.958459 3.814230 2.720998 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065533 43 H 5.046043 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177098 2.725874 4.169096 46 H 6.037639 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756233 10.303393 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881652 8.759517 29 C 6.573416 8.982520 8.552614 12.926357 9.551940 30 C 5.866607 8.207752 7.960499 12.739925 9.094976 31 C 4.524246 6.845503 6.606870 11.496180 7.764935 32 H 6.725870 7.877738 6.987808 8.814013 7.070918 33 H 5.727962 7.630194 7.210909 11.262549 8.065110 34 H 2.456059 4.205523 3.190600 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774275 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049648 9.629615 13.945280 10.622947 43 H 6.510041 8.764530 8.659181 13.630705 9.868274 44 H 3.390476 5.145678 5.013291 9.889703 6.133421 45 H 2.544598 3.911645 3.527755 8.134148 4.477007 46 H 2.764362 4.799052 4.188163 8.566964 5.082368 47 H 2.690590 4.481887 4.391375 9.420235 5.574247 48 H 3.434104 5.704711 5.401273 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038589 9.082111 9.040807 7.933344 6.720664 27 C 8.709879 9.620519 9.380325 8.159987 7.072490 28 C 10.092771 11.004221 10.740711 9.499056 8.435248 29 C 10.848340 11.859502 11.722823 10.536154 9.391065 30 C 10.325760 11.436390 11.462145 10.369950 9.136592 31 C 8.970653 10.104605 10.190681 9.150123 7.885586 32 H 7.840333 8.285840 8.018317 7.258236 6.753799 33 H 9.088057 10.046842 10.095854 9.184283 8.130662 34 H 5.124152 6.015094 5.859974 4.742203 3.554229 35 H 6.800224 8.070051 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061303 8.689755 7.417622 6.431416 42 H 11.926113 12.926452 12.761292 11.554262 10.430798 43 H 11.052174 12.215056 12.324293 11.278360 10.012409 44 H 7.098536 8.256927 8.569985 7.791053 6.554322 45 H 5.418160 6.521660 6.823484 6.103212 4.910206 46 H 6.438660 7.423644 7.301234 6.143043 4.914273 47 H 6.771799 7.924898 8.077502 7.111218 5.801500 48 H 7.828307 8.929709 8.929457 7.816207 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645089 6.483806 7.257112 7.265008 33 H 3.118539 3.594332 4.004613 4.031082 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338109 9.150163 10.519367 11.160723 10.513818 38 H 10.060614 10.644249 12.029916 12.855610 12.386471 39 H 8.159306 8.201753 9.487589 10.617652 10.592969 40 H 5.900369 6.136346 7.477019 8.482196 8.319620 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962246 4.031722 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653674 4.738866 5.444913 5.226994 47 H 4.006636 4.726724 5.642016 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240287 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937925 4.899525 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842283 8.677253 8.558987 5.246694 5.201356 37 H 9.136139 8.297821 9.273445 5.652401 6.812376 38 H 11.039069 9.039936 10.892909 7.038704 8.940023 39 H 9.449553 7.314001 9.450735 5.027446 8.081439 40 H 7.127326 6.394740 7.532597 2.767157 5.623243 41 H 3.368335 5.285884 4.134769 3.165038 4.518033 42 H 3.389608 8.044752 4.798045 6.928784 6.055451 43 H 2.134963 8.059000 4.132735 6.554556 4.565496 44 H 2.791910 5.150434 2.706494 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017905 46 H 4.248065 7.374732 6.209552 2.666751 3.061480 47 H 4.429977 8.567317 6.828814 3.905822 2.517677 48 H 3.069206 7.874695 5.717752 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310182 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816689 10.106687 7.357377 5.450551 42 H 11.084966 12.244069 13.927726 11.594701 9.501908 43 H 9.709099 11.156526 13.133654 11.554044 9.237555 44 H 6.037511 7.109284 9.066264 8.305769 6.107579 45 H 4.817790 5.517060 7.341613 6.676309 4.594750 46 H 5.810677 6.875703 8.450144 6.369286 4.032610 47 H 5.372561 6.960253 8.855923 7.529301 5.142395 48 H 6.701212 8.108447 9.920198 8.081949 5.695496 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401570 6.062549 4.763049 4.394181 47 H 4.895080 6.879769 5.991000 4.921320 4.816774 48 H 3.550838 5.138578 4.553028 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433748575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000013 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1739 1628. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 -0.000001172 -0.000000798 2 9 -0.000000065 -0.000000324 -0.000000214 3 9 0.000001027 0.000001373 0.000000600 4 8 0.000000317 0.000000379 0.000000131 5 7 -0.000000735 0.000000241 0.000000722 6 7 -0.000000891 0.000000521 0.000000621 7 7 -0.000000826 0.000000915 0.000001154 8 7 0.000000043 -0.000000371 -0.000000382 9 7 -0.000000325 0.000000161 0.000000128 10 6 -0.000001049 0.000000742 0.000001112 11 6 -0.000000893 0.000000352 0.000000798 12 6 -0.000000401 -0.000000030 0.000000142 13 6 0.000000045 0.000000054 0.000000020 14 6 0.000000362 -0.000000325 -0.000000478 15 6 0.000000870 -0.000000209 -0.000000582 16 6 0.000000242 -0.000000639 -0.000000414 17 6 -0.000000224 -0.000001127 -0.000000764 18 6 -0.000000099 -0.000000648 -0.000000538 19 6 0.000000050 -0.000000201 0.000000314 20 6 -0.000000187 -0.000000503 -0.000000331 21 6 -0.000000422 -0.000000811 -0.000000406 22 6 -0.000000663 -0.000000553 -0.000000266 23 6 -0.000000261 -0.000000151 -0.000000080 24 6 0.000000160 0.000000098 -0.000000100 25 6 0.000000080 -0.000000020 -0.000000191 26 6 0.000000320 0.000000274 0.000000107 27 6 0.000000596 0.000000723 0.000000323 28 6 0.000000744 0.000000978 0.000000368 29 6 0.000000706 0.000000732 0.000000262 30 6 0.000000389 0.000000316 0.000000078 31 6 0.000000198 0.000000121 -0.000000055 32 1 -0.000001142 0.000000996 0.000001306 33 1 -0.000000760 0.000000494 0.000000643 34 1 0.000000172 0.000000177 0.000000096 35 1 0.000000158 -0.000000548 -0.000000539 36 1 -0.000000402 -0.000001389 -0.000000943 37 1 -0.000000652 -0.000001162 -0.000000558 38 1 -0.000000699 -0.000000867 -0.000000300 39 1 0.000000388 0.000000418 0.000000167 40 1 0.000000407 0.000000140 -0.000000072 41 1 0.000000658 0.000000908 0.000000408 42 1 0.000000813 0.000000932 0.000000349 43 1 0.000000305 0.000000140 -0.000000039 44 1 -0.000000644 -0.000000281 0.000000063 45 1 -0.000000632 -0.000000290 0.000000052 46 1 0.000001043 0.000000026 -0.000000463 47 1 0.000001030 -0.000000516 -0.000000884 48 1 0.000001047 -0.000000073 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 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 0.000000276 RMS 0.000000055 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 44 DE= 1.46D-11 DEPred=-7.36D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00187 0.00240 0.00321 0.00346 0.00767 Eigenvalues --- 0.00967 0.01078 0.01283 0.01453 0.01630 Eigenvalues --- 0.01804 0.01885 0.02035 0.02062 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02203 0.02212 0.02215 0.02235 0.02240 Eigenvalues --- 0.02249 0.02263 0.02272 0.02299 0.02373 Eigenvalues --- 0.02441 0.02492 0.02704 0.03203 0.04379 Eigenvalues --- 0.04754 0.04772 0.05123 0.05419 0.05548 Eigenvalues --- 0.05625 0.05993 0.06345 0.06641 0.07332 Eigenvalues --- 0.07534 0.08345 0.08488 0.09559 0.12652 Eigenvalues --- 0.15280 0.15522 0.15762 0.15925 0.15957 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16014 0.16047 0.16184 0.16708 0.18710 Eigenvalues --- 0.19078 0.19363 0.20533 0.21910 0.22096 Eigenvalues --- 0.22244 0.22965 0.23403 0.23531 0.23819 Eigenvalues --- 0.24107 0.24662 0.24732 0.24939 0.24978 Eigenvalues --- 0.25037 0.25262 0.25783 0.25928 0.26785 Eigenvalues --- 0.27364 0.29014 0.29325 0.30427 0.31410 Eigenvalues --- 0.32005 0.33725 0.34118 0.34421 0.34511 Eigenvalues --- 0.34566 0.34689 0.34711 0.34825 0.35341 Eigenvalues --- 0.35420 0.35454 0.35482 0.35495 0.35537 Eigenvalues --- 0.35668 0.35892 0.35969 0.36281 0.37072 Eigenvalues --- 0.39233 0.40489 0.41330 0.42255 0.42509 Eigenvalues --- 0.43067 0.43968 0.45531 0.45902 0.46478 Eigenvalues --- 0.46834 0.46906 0.47066 0.47294 0.47827 Eigenvalues --- 0.47883 0.48208 0.49387 0.51997 0.52461 Eigenvalues --- 0.53283 0.53924 0.54496 0.56316 0.59553 Eigenvalues --- 0.64055 0.67861 1.26995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.40508310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29623 0.70377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 -0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 0.00000 -0.00000 2.19578 R16 2.04384 0.00000 -0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 0.00000 2.77604 R32 2.70143 0.00000 -0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 0.00000 -0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 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A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 -0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 0.00000 1.90983 A25 1.91248 -0.00000 -0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 -0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 -0.00000 -0.00000 1.91143 A31 1.90451 0.00000 -0.00000 0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 0.00000 -0.00000 1.89074 A39 1.98197 0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 -0.00000 -0.00000 -0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 -0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 0.00000 -0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09732 A53 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 0.00000 2.09132 A55 2.10137 0.00000 -0.00000 0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 0.00000 2.09070 A62 2.10059 0.00000 -0.00000 0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 -0.00000 -0.00000 0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 0.00000 2.04351 A69 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 -0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 -0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.120717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961291 7.972139 6.683887 2 9 0 -2.022716 10.800289 2.799959 3 9 0 2.363357 9.401669 -0.057878 4 8 0 1.083668 8.433645 4.451399 5 7 0 1.115806 11.188033 5.100697 6 7 0 2.092489 10.915200 5.989032 7 7 0 2.736823 12.567183 4.584379 8 7 0 -0.483743 7.382295 6.488685 9 7 0 3.757610 4.217044 11.984186 10 6 0 3.038573 11.766991 5.638113 11 6 0 1.518617 12.169519 4.271780 12 6 0 -0.113284 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348433 8.333693 4.370286 15 6 0 -1.349786 7.107169 3.450946 16 6 0 -1.467937 7.888968 5.800948 17 6 0 -2.181502 7.280197 8.044547 18 6 0 -0.860942 7.037299 7.767577 19 6 0 2.977494 4.699686 11.271014 20 6 0 0.126034 6.446914 8.681544 21 6 0 -0.110917 6.377394 10.061342 22 6 0 0.818105 5.803906 10.912876 23 6 0 2.015370 5.291664 10.394973 24 6 0 2.267385 5.364789 9.019364 25 6 0 1.329208 5.937593 8.175653 26 6 0 0.054295 9.652225 2.721912 27 6 0 1.172044 9.309954 1.960957 28 6 0 1.278446 9.746379 0.649446 29 6 0 0.303696 10.525243 0.045849 30 6 0 -0.815979 10.874532 0.793110 31 6 0 -0.919921 10.436969 2.102816 32 1 0 3.979981 11.816125 6.168291 33 1 0 0.898779 12.558102 3.475566 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960736 4.132442 36 1 0 -2.731547 7.071922 8.950876 37 1 0 -1.022438 6.792033 10.479765 38 1 0 0.628974 5.756706 11.979928 39 1 0 3.195431 4.970082 8.619776 40 1 0 1.519409 5.989324 7.109476 41 1 0 1.954077 8.706421 2.404510 42 1 0 0.422938 10.848262 -0.982150 43 1 0 -1.610940 11.481371 0.373716 44 1 0 -0.936746 11.089836 4.817266 45 1 0 -0.268733 10.108206 6.135431 46 1 0 -0.459634 6.501015 3.633320 47 1 0 -2.235854 6.493278 3.632626 48 1 0 -1.352894 7.413213 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895329 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643133 4.240033 4.786256 0.000000 5 N 5.428736 3.910762 5.599854 2.830066 0.000000 6 N 5.889407 5.207524 6.239332 3.088713 1.348142 7 N 7.615173 5.381383 5.631208 4.453846 2.190053 8 N 2.554263 5.259070 7.418985 2.777166 4.355308 9 N 9.345455 12.692569 13.184672 9.037288 10.146735 10 C 7.175855 5.882710 6.204432 4.042417 2.078711 11 C 6.595895 4.072111 5.207736 3.765395 1.346356 12 C 4.081856 3.015544 5.818298 2.420415 1.442326 13 C 4.030187 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840993 15 C 3.714435 3.809955 5.600358 2.946547 5.045222 16 C 1.736837 4.217760 7.161907 2.937455 4.248518 17 C 1.714133 6.318383 9.529201 4.990239 5.899972 18 C 2.541608 6.339324 8.787723 4.090027 5.314919 19 C 8.186565 11.574896 12.281270 8.002260 9.145345 20 C 3.981020 7.626404 9.492823 4.770565 6.023315 21 C 4.698408 8.714623 10.847436 6.093165 7.018197 22 C 6.072019 9.942511 11.648569 6.981170 7.928359 23 C 6.761971 10.214466 11.237229 6.787207 7.975320 24 C 6.292200 9.307558 9.934885 5.628976 7.112823 25 C 4.977260 7.986194 8.992237 4.490059 6.088350 26 C 5.254873 2.374472 3.622399 2.352801 3.023925 27 C 6.417186 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681715 29 C 7.825729 3.615655 2.348484 4.938827 5.162393 30 C 6.908510 2.342898 3.605784 4.790581 4.731319 31 C 5.588272 1.354314 4.064524 3.680152 3.700753 32 H 7.951309 6.957726 6.870826 4.772580 3.120538 33 H 6.798862 3.475843 4.959161 4.242356 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180708 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449982 7.227513 10.608648 6.054374 6.824102 37 H 4.422724 8.720441 11.371707 6.593313 7.268513 38 H 6.770982 10.804676 12.696559 8.003218 8.778391 39 H 7.117952 9.751443 9.779212 5.816458 7.441214 40 H 4.918267 7.366408 7.982939 3.637300 5.587903 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859639 4.504206 2.590779 5.982507 6.131601 43 H 7.345502 2.553446 4.506269 5.759951 5.464937 44 H 4.159698 2.309263 6.124346 3.357273 2.074354 45 H 3.480439 3.831555 6.766400 2.732967 2.038050 46 H 4.210517 4.649889 5.477957 2.605013 5.157843 47 H 3.467489 4.391936 6.575051 3.931239 5.952275 48 H 4.608113 3.475541 4.880063 3.343432 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400914 6.393863 0.000000 9 N 9.142198 11.203748 7.629444 0.000000 10 C 1.320518 1.357098 5.688211 9.888951 0.000000 11 C 2.202635 1.319045 5.642839 11.302042 2.083065 12 C 2.424727 3.598270 3.370554 10.047377 3.463701 13 C 3.299931 4.399371 2.972980 10.018959 4.284464 14 C 4.596135 5.887069 2.477995 10.049375 5.713207 15 C 5.726450 6.913522 3.170738 10.356375 6.764268 16 C 4.676546 6.406695 1.303203 8.889421 5.947621 17 C 5.975398 8.007178 2.305106 7.757365 7.291873 18 C 5.188842 7.325044 1.377267 6.860369 6.489284 19 C 8.204582 10.327948 6.484383 1.161955 9.037704 20 C 5.575136 7.814133 2.460772 5.391485 6.785910 21 C 6.483085 8.741866 3.729973 4.830108 7.650620 22 C 7.210660 9.459031 4.874381 3.508066 8.265107 23 C 7.144397 9.338986 5.086785 2.591488 8.099661 24 C 6.326180 8.471360 4.247749 3.511162 7.281193 25 C 5.490034 7.670077 2.867022 4.833462 6.583533 26 C 4.052580 4.377409 4.430649 11.359817 4.677859 27 C 4.432767 4.465470 5.192092 11.536377 4.800254 28 C 5.526300 5.056432 6.541477 12.852865 5.662837 29 C 6.218784 5.539665 7.211680 13.937245 6.347827 30 C 5.954700 5.464540 6.689221 13.801451 6.255247 31 C 4.940242 4.905889 5.362568 12.578086 5.471467 32 H 2.099149 2.149025 6.299709 9.571840 1.081551 33 H 3.231344 2.146615 6.146482 12.253277 3.143435 34 H 3.187577 4.945548 1.946080 8.173041 4.307441 35 H 5.079535 6.140739 3.321554 10.945197 6.141513 36 H 6.842121 8.897598 3.348333 7.711061 8.143239 37 H 6.846163 9.068625 4.070297 5.634067 8.042612 38 H 8.040073 10.272281 5.833903 3.486967 9.063570 39 H 6.594067 8.614562 4.888419 3.493189 7.423805 40 H 5.084100 7.150276 2.517612 5.649188 6.152577 41 H 4.212678 4.502222 4.937283 10.732075 4.582510 42 H 7.168630 6.268572 8.285431 14.940514 7.177290 43 H 6.750385 6.149123 7.447539 14.710363 7.029468 44 H 3.252660 3.966346 4.092031 10.983487 4.115275 45 H 2.499608 4.181590 2.757102 9.226330 3.733251 46 H 5.616737 6.922445 2.988368 9.630090 6.632280 47 H 6.621223 7.907317 3.466600 10.528600 7.723574 48 H 6.082931 6.931982 4.178295 11.320462 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502948 2.479451 17 C 7.199313 4.781309 4.814828 3.912039 4.671494 18 C 6.650005 4.379667 4.270401 3.668769 4.344784 19 C 10.340019 8.969270 8.934651 8.918502 9.256067 20 C 7.357548 5.361035 5.284903 4.931625 5.474773 21 C 8.350037 6.404403 6.529791 6.143831 6.764961 22 C 9.225828 7.485385 7.597311 7.341607 7.879000 23 C 9.221992 7.678028 7.633458 7.540951 7.927158 24 C 8.330940 6.832288 6.601554 6.595639 6.864918 25 C 7.356154 5.632183 5.345038 5.233724 5.555877 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692848 3.577505 2.531399 3.620878 3.664963 28 C 4.364699 4.718062 3.806380 4.768735 4.660626 29 C 4.694483 5.077069 4.349244 5.121834 5.100188 30 C 4.385028 4.390930 3.847890 4.419906 4.641344 31 C 3.694943 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565365 4.867866 5.896552 34 H 4.319618 2.641007 1.922198 2.495931 3.092943 35 H 4.923269 2.742590 2.168246 1.093959 2.155181 36 H 8.120549 5.739812 5.874173 4.948421 5.670955 37 H 8.597290 6.555472 6.819602 6.309415 7.043491 38 H 10.066339 8.347877 8.559971 8.273913 8.859050 39 H 8.576052 7.290299 6.944105 7.072393 7.207145 40 H 6.800539 5.141284 4.625536 4.606923 4.781913 41 H 3.958455 3.814231 2.720998 3.861318 3.816824 42 H 5.527206 6.124726 5.433032 6.173280 6.065531 43 H 5.046045 5.072062 4.696866 5.094051 5.354548 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037635 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172277 1.093154 48 H 5.862120 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719885 3.028173 2.501873 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940815 3.761741 2.452864 2.422912 25 C 4.155852 3.760964 2.484479 3.718940 1.401057 26 C 3.860923 6.241454 5.756234 10.303391 6.767302 27 C 4.871779 7.237143 6.558569 10.544732 7.379528 28 C 6.126220 8.528822 7.910998 11.881649 8.759517 29 C 6.573416 8.982522 8.552614 12.926354 9.551940 30 C 5.866608 8.207755 7.960500 12.739923 9.094976 31 C 4.524247 6.845506 6.606871 11.496178 7.764936 32 H 6.725869 7.877744 6.987805 8.813992 7.070910 33 H 5.727963 7.630203 7.210911 11.262538 8.065108 34 H 2.456059 4.205525 3.190601 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603309 2.937506 37 H 4.826289 2.740806 2.728040 4.582952 2.161410 38 H 6.864646 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880385 4.631824 2.673887 3.406765 40 H 3.774272 4.029572 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783465 6.917244 42 H 7.638275 10.049649 9.629616 13.945277 10.622947 43 H 6.510042 8.764533 8.659182 13.630703 9.868274 44 H 3.390479 5.145688 5.013296 9.889699 6.133423 45 H 2.544599 3.911655 3.527758 8.134143 4.477007 46 H 2.764363 4.799049 4.188165 8.566971 5.082372 47 H 2.690589 4.481879 4.391373 9.420241 5.574248 48 H 3.434104 5.704707 5.401273 10.236043 6.523406 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038597 9.082118 9.040805 7.933333 6.720653 27 C 8.709887 9.620525 9.380323 8.159976 7.072479 28 C 10.092779 11.004227 10.740709 9.499046 8.435237 29 C 10.848348 11.859508 11.722821 10.536144 9.391055 30 C 10.325768 11.436396 11.462143 10.369941 9.136583 31 C 8.970661 10.104611 10.190679 9.150113 7.885576 32 H 7.840350 8.285851 8.018299 7.258191 6.753757 33 H 9.088074 10.046854 10.095845 9.184255 8.130635 34 H 5.124161 6.015100 5.859973 4.742192 3.554216 35 H 6.800226 8.070053 8.399888 7.542161 6.167025 36 H 2.929711 4.249393 5.271428 5.282832 4.286887 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265328 9.061309 8.689753 7.417612 6.431404 42 H 11.926121 12.926459 12.761290 11.554252 10.430788 43 H 11.052182 12.215063 12.324291 11.278351 10.012400 44 H 7.098552 8.256938 8.569982 7.791036 6.554305 45 H 5.418177 6.521671 6.823481 6.103193 4.910186 46 H 6.438660 7.423646 7.301241 6.143054 4.914284 47 H 6.771792 7.924894 8.077507 7.111231 5.801513 48 H 7.828307 8.929710 8.929462 7.816216 6.535081 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257117 7.265012 33 H 3.118536 3.594327 4.004608 4.031079 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295126 8.312988 9.599297 10.021857 9.202086 37 H 8.338125 9.150179 10.519382 11.160739 10.513835 38 H 10.060625 10.644260 12.029927 12.855621 12.386482 39 H 8.159289 8.201735 9.487572 10.617635 10.592953 40 H 5.900349 6.136326 7.477000 8.482178 8.319602 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320379 3.653670 4.738862 5.444909 5.226990 47 H 4.006636 4.726723 5.642015 5.964145 5.410571 48 H 2.663787 3.188632 3.929215 4.240286 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937920 4.899520 0.000000 35 H 2.823115 7.116704 4.801454 3.496261 0.000000 36 H 7.842286 8.677260 8.558999 5.246696 5.201356 37 H 9.136156 8.297862 9.273480 5.652416 6.812382 38 H 11.039080 9.039963 10.892932 7.038714 8.940026 39 H 9.449537 7.313932 9.450691 5.027428 8.081435 40 H 7.127308 6.394674 7.532552 2.767129 5.623238 41 H 3.368335 5.285886 4.134762 3.165038 4.518033 42 H 3.389608 8.044757 4.798042 6.928784 6.055452 43 H 2.134963 8.059004 4.132736 6.554556 4.565497 44 H 2.791909 5.150434 2.706496 3.631943 2.574909 45 H 4.098063 4.579262 3.799995 2.544908 3.017903 46 H 4.248063 7.374731 6.209547 2.666754 3.061480 47 H 4.429977 8.567316 6.828813 3.905823 2.517678 48 H 3.069205 7.874697 5.717750 3.760573 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310171 0.000000 38 H 4.711481 2.459584 0.000000 39 H 6.297335 4.956762 4.300709 0.000000 40 H 4.757457 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816704 10.106698 7.357358 5.450528 42 H 11.084968 12.244084 13.927737 11.594684 9.501891 43 H 9.709102 11.156542 13.133665 11.554029 9.237539 44 H 6.037522 7.109314 9.066283 8.305742 6.107549 45 H 4.817801 5.517093 7.341633 6.676280 4.594715 46 H 5.810673 6.875700 8.450144 6.369302 4.032629 47 H 5.372553 6.960240 8.855915 7.529320 5.142417 48 H 6.701207 8.108445 9.920198 8.081959 5.695507 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492820 6.401566 6.062546 4.763049 4.394181 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550838 5.138576 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434730460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 857 40. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000088 -0.000001156 -0.000000853 2 9 -0.000000050 -0.000000333 -0.000000233 3 9 0.000001034 0.000001380 0.000000598 4 8 0.000000281 0.000000372 0.000000159 5 7 -0.000000805 0.000000290 0.000000514 6 7 -0.000000796 0.000000431 0.000000788 7 7 -0.000001018 0.000000794 0.000001176 8 7 0.000000107 -0.000000378 -0.000000405 9 7 -0.000000244 0.000000104 0.000000195 10 6 -0.000000982 0.000000851 0.000001031 11 6 -0.000000721 0.000000537 0.000000804 12 6 -0.000000490 -0.000000103 0.000000150 13 6 0.000000080 0.000000058 -0.000000008 14 6 0.000000307 -0.000000341 -0.000000406 15 6 0.000000886 -0.000000217 -0.000000592 16 6 0.000000075 -0.000000576 -0.000000545 17 6 -0.000000259 -0.000001110 -0.000000762 18 6 -0.000000100 -0.000000699 -0.000000419 19 6 -0.000000210 -0.000000036 0.000000099 20 6 -0.000000112 -0.000000523 -0.000000354 21 6 -0.000000447 -0.000000768 -0.000000434 22 6 -0.000000486 -0.000000613 -0.000000249 23 6 -0.000000174 -0.000000199 -0.000000084 24 6 0.000000106 0.000000075 -0.000000010 25 6 0.000000113 -0.000000078 -0.000000109 26 6 0.000000305 0.000000307 0.000000084 27 6 0.000000578 0.000000743 0.000000316 28 6 0.000000765 0.000000956 0.000000390 29 6 0.000000672 0.000000752 0.000000271 30 6 0.000000386 0.000000311 0.000000072 31 6 0.000000217 0.000000098 -0.000000020 32 1 -0.000001173 0.000000980 0.000001311 33 1 -0.000000749 0.000000444 0.000000699 34 1 0.000000183 0.000000192 0.000000079 35 1 0.000000188 -0.000000578 -0.000000533 36 1 -0.000000388 -0.000001400 -0.000000920 37 1 -0.000000656 -0.000001105 -0.000000552 38 1 -0.000000696 -0.000000824 -0.000000304 39 1 0.000000321 0.000000400 0.000000175 40 1 0.000000373 0.000000114 -0.000000083 41 1 0.000000665 0.000000912 0.000000406 42 1 0.000000817 0.000000932 0.000000346 43 1 0.000000310 0.000000134 -0.000000041 44 1 -0.000000616 -0.000000284 0.000000063 45 1 -0.000000630 -0.000000283 0.000000097 46 1 0.000001033 0.000000018 -0.000000470 47 1 0.000001040 -0.000000507 -0.000000889 48 1 0.000001048 -0.000000074 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001400 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 0.000000066 RMS 0.000000013 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 45 DE= -1.41D-11 DEPred=-2.12D-11 R= 6.65D-01 Trust test= 6.65D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00227 0.00264 0.00317 0.00358 0.00767 Eigenvalues --- 0.00975 0.01047 0.01306 0.01414 0.01632 Eigenvalues --- 0.01804 0.01885 0.02031 0.02063 0.02078 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02201 0.02212 0.02214 0.02234 0.02238 Eigenvalues --- 0.02251 0.02263 0.02273 0.02297 0.02370 Eigenvalues --- 0.02452 0.02492 0.02705 0.03204 0.04399 Eigenvalues --- 0.04752 0.04860 0.05104 0.05377 0.05540 Eigenvalues --- 0.05624 0.05990 0.06311 0.06598 0.07293 Eigenvalues --- 0.07507 0.08322 0.08460 0.09556 0.12609 Eigenvalues --- 0.14877 0.15529 0.15696 0.15917 0.15954 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16013 0.16040 0.16153 0.16627 0.18647 Eigenvalues --- 0.19066 0.19353 0.20682 0.21951 0.22167 Eigenvalues --- 0.22257 0.22977 0.23360 0.23527 0.23793 Eigenvalues --- 0.24110 0.24680 0.24731 0.24939 0.24982 Eigenvalues --- 0.25031 0.25250 0.25754 0.25900 0.26827 Eigenvalues --- 0.27167 0.28999 0.29288 0.30423 0.31442 Eigenvalues --- 0.31942 0.33745 0.34143 0.34384 0.34507 Eigenvalues --- 0.34561 0.34646 0.34712 0.34822 0.35343 Eigenvalues --- 0.35422 0.35454 0.35473 0.35495 0.35541 Eigenvalues --- 0.35668 0.35876 0.35968 0.36282 0.37029 Eigenvalues --- 0.39190 0.40424 0.41162 0.42297 0.42466 Eigenvalues --- 0.43074 0.43930 0.45531 0.45903 0.46554 Eigenvalues --- 0.46835 0.46890 0.47005 0.47269 0.47776 Eigenvalues --- 0.47882 0.48191 0.49231 0.51985 0.52638 Eigenvalues --- 0.53112 0.53910 0.54504 0.56295 0.59497 Eigenvalues --- 0.63987 0.67768 1.26967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.79064281D-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= 2.26823015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 -0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.223330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972144 6.683888 2 9 0 -2.022717 10.800284 2.799957 3 9 0 2.363361 9.401675 -0.057875 4 8 0 1.083669 8.433646 4.451400 5 7 0 1.115801 11.188035 5.100697 6 7 0 2.092485 10.915204 5.989032 7 7 0 2.736814 12.567191 4.584382 8 7 0 -0.483743 7.382291 6.488683 9 7 0 3.757607 4.217036 11.984185 10 6 0 3.038566 11.766998 5.638114 11 6 0 1.518609 12.169523 4.271782 12 6 0 -0.113287 10.433297 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348431 8.333690 4.370285 15 6 0 -1.349781 7.107166 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181499 7.280202 8.044548 18 6 0 -0.860941 7.037300 7.767576 19 6 0 2.977492 4.699680 11.271013 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110909 6.377409 10.061343 22 6 0 0.818112 5.803919 10.912878 23 6 0 2.015368 5.291660 10.394972 24 6 0 2.267377 5.364769 9.019361 25 6 0 1.329200 5.937575 8.175650 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278449 9.746383 0.649447 29 6 0 0.303698 10.525244 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979975 11.816134 6.168292 33 1 0 0.898771 12.558106 3.475568 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212719 8.960732 4.132440 36 1 0 -2.731543 7.071930 8.950878 37 1 0 -1.022423 6.792063 10.479768 38 1 0 0.628987 5.756732 11.979931 39 1 0 3.195416 4.970048 8.619771 40 1 0 1.519395 5.989293 7.109471 41 1 0 1.954081 8.706426 2.404512 42 1 0 0.422940 10.848264 -0.982149 43 1 0 -1.610940 11.481368 0.373715 44 1 0 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6.318380 9.529201 4.990238 5.899966 18 C 2.541608 6.339323 8.787723 4.090027 5.314918 19 C 8.186564 11.574897 12.281271 8.002261 9.145350 20 C 3.981020 7.626404 9.492823 4.770565 6.023316 21 C 4.698409 8.714618 10.847432 6.093160 7.018187 22 C 6.072019 9.942508 11.648565 6.981166 7.928352 23 C 6.761970 10.214466 11.237230 6.787208 7.975324 24 C 6.292199 9.307563 9.934890 5.628982 7.112839 25 C 4.977260 7.986199 8.992242 4.490067 6.088366 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908508 2.342898 3.605784 4.790581 4.731319 31 C 5.588270 1.354314 4.064524 3.680152 3.700752 32 H 7.951304 6.957726 6.870823 4.772581 3.120538 33 H 6.798854 3.475842 4.959163 4.242358 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227509 10.608648 6.054372 6.824095 37 H 4.422725 8.720431 11.371698 6.593303 7.268491 38 H 6.770982 10.804670 12.696553 8.003211 8.778377 39 H 7.117951 9.751452 9.779222 5.816469 7.441239 40 H 4.918266 7.366418 7.982949 3.637315 5.587931 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345500 2.553446 4.506269 5.759951 5.464936 44 H 4.159690 2.309263 6.124345 3.357273 2.074354 45 H 3.480431 3.831555 6.766399 2.732967 2.038050 46 H 4.210520 4.649890 5.477960 2.605013 5.157843 47 H 3.467496 4.391936 6.575052 3.931239 5.952275 48 H 4.608117 3.475542 4.880063 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393867 0.000000 9 N 9.142206 11.203758 7.629444 0.000000 10 C 1.320518 1.357098 5.688214 9.888961 0.000000 11 C 2.202635 1.319045 5.642841 11.302050 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463701 13 C 3.299931 4.399372 2.972981 10.018960 4.284465 14 C 4.596135 5.887070 2.477994 10.049375 5.713208 15 C 5.726450 6.913524 3.170736 10.356371 6.764269 16 C 4.676546 6.406694 1.303203 8.889421 5.947622 17 C 5.975393 8.007172 2.305106 7.757364 7.291868 18 C 5.188842 7.325043 1.377267 6.860369 6.489284 19 C 8.204590 10.327956 6.484383 1.161955 9.037713 20 C 5.575138 7.814135 2.460772 5.391485 6.785912 21 C 6.483073 8.741855 3.729972 4.830108 7.650609 22 C 7.210653 9.459023 4.874380 3.508066 8.265099 23 C 7.144403 9.338993 5.086785 2.591488 8.099668 24 C 6.326200 8.471381 4.247750 3.511162 7.281215 25 C 5.490054 7.670097 2.867023 4.833461 6.583555 26 C 4.052579 4.377410 4.430649 11.359819 4.677859 27 C 4.432765 4.465470 5.192093 11.536379 4.800253 28 C 5.526298 5.056432 6.541477 12.852867 5.662835 29 C 6.218782 5.539664 7.211680 13.937246 6.347825 30 C 5.954698 5.464539 6.689222 13.801453 6.255245 31 C 4.940241 4.905888 5.362568 12.578087 5.471466 32 H 2.099149 2.149025 6.299713 9.571852 1.081551 33 H 3.231344 2.146615 6.146484 12.253283 3.143435 34 H 3.187579 4.945551 1.946080 8.173042 4.307444 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842115 8.897591 3.348333 7.711059 8.143233 37 H 6.846141 9.068601 4.070295 5.634068 8.042587 38 H 8.040058 10.272265 5.833902 3.486967 9.063554 39 H 6.594098 8.614596 4.888421 3.493188 7.423841 40 H 5.084133 7.150309 2.517614 5.649188 6.152613 41 H 4.212676 4.502223 4.937284 10.732076 4.582510 42 H 7.168628 6.268571 8.285431 14.940515 7.177288 43 H 6.750384 6.149121 7.447539 14.710364 7.029466 44 H 3.252660 3.966345 4.092031 10.983491 4.115275 45 H 2.499608 4.181590 2.757104 9.226333 3.733251 46 H 5.616737 6.922447 2.988365 9.630085 6.632281 47 H 6.621223 7.907318 3.466598 10.528596 7.723575 48 H 6.082930 6.931983 4.178293 11.320458 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520203 1.502948 2.479452 17 C 7.199308 4.781303 4.814826 3.912039 4.671497 18 C 6.650004 4.379665 4.270400 3.668768 4.344784 19 C 10.340026 8.969273 8.934653 8.918502 9.256064 20 C 7.357549 5.361035 5.284903 4.931625 5.474771 21 C 8.350026 6.404394 6.529785 6.143829 6.764961 22 C 9.225821 7.485379 7.597307 7.341605 7.879000 23 C 9.221997 7.678030 7.633458 7.540951 7.927155 24 C 8.330957 6.832299 6.601560 6.595640 6.864912 25 C 7.356171 5.632194 5.345044 5.233725 5.555872 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664964 28 C 4.364699 4.718062 3.806380 4.768735 4.660628 29 C 4.694483 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614541 7.613452 33 H 1.081274 2.862498 3.565366 4.867867 5.896553 34 H 4.319621 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168246 1.093959 2.155181 36 H 8.120542 5.739806 5.874170 4.948421 5.670958 37 H 8.597268 6.555455 6.819591 6.309411 7.043493 38 H 10.066324 8.347866 8.559964 8.273911 8.859051 39 H 8.576080 7.290316 6.944115 7.072395 7.207138 40 H 6.800568 5.141304 4.625549 4.606926 4.781905 41 H 3.958456 3.814230 2.720998 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065532 43 H 5.046044 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037637 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772713 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544733 7.379528 28 C 6.126220 8.528822 7.910997 11.881650 8.759517 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866607 8.207753 7.960500 12.739924 9.094976 31 C 4.524246 6.845504 6.606870 11.496179 7.764935 32 H 6.725869 7.877739 6.987806 8.814003 7.070913 33 H 5.727962 7.630197 7.210910 11.262544 8.065109 34 H 2.456059 4.205523 3.190601 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783466 6.917245 42 H 7.638275 10.049648 9.629615 13.945278 10.622947 43 H 6.510042 8.764531 8.659181 13.630704 9.868274 44 H 3.390477 5.145682 5.013293 9.889702 6.133422 45 H 2.544598 3.911648 3.527756 8.134146 4.477007 46 H 2.764362 4.799052 4.188164 8.566967 5.082369 47 H 2.690590 4.481884 4.391374 9.420238 5.574247 48 H 3.434104 5.704710 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038592 9.082114 9.040806 7.933339 6.720659 27 C 8.709882 9.620521 9.380324 8.159982 7.072485 28 C 10.092774 11.004224 10.740710 9.499051 8.435243 29 C 10.848343 11.859504 11.722822 10.536150 9.391061 30 C 10.325763 11.436392 11.462144 10.369946 9.136588 31 C 8.970656 10.104607 10.190680 9.150118 7.885582 32 H 7.840338 8.285843 8.018308 7.258216 6.753780 33 H 9.088064 10.046846 10.095849 9.184270 8.130650 34 H 5.124156 6.015096 5.859973 4.742198 3.554223 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271426 5.282830 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061305 8.689754 7.417618 6.431411 42 H 11.926116 12.926455 12.761291 11.554257 10.430794 43 H 11.052177 12.215059 12.324292 11.278356 10.012405 44 H 7.098543 8.256932 8.569984 7.791046 6.554315 45 H 5.418167 6.521665 6.823483 6.103204 4.910198 46 H 6.438660 7.423645 7.301237 6.143047 4.914277 47 H 6.771796 7.924896 8.077504 7.111223 5.801505 48 H 7.828307 8.929710 8.929459 7.816211 6.535077 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645091 6.483808 7.257115 7.265011 33 H 3.118537 3.594329 4.004610 4.031080 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312987 9.599296 10.021856 9.202085 37 H 8.338116 9.150169 10.519373 11.160730 10.513825 38 H 10.060619 10.644254 12.029920 12.855615 12.386476 39 H 8.159299 8.201745 9.487582 10.617644 10.592962 40 H 5.900361 6.136338 7.477011 8.482188 8.319612 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653672 4.738865 5.444911 5.226992 47 H 4.006636 4.726723 5.642016 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937923 4.899522 0.000000 35 H 2.823114 7.116704 4.801453 3.496261 0.000000 36 H 7.842284 8.677254 8.558991 5.246694 5.201356 37 H 9.136146 8.297836 9.273459 5.652407 6.812379 38 H 11.039073 9.039946 10.892918 7.038707 8.940024 39 H 9.449546 7.313971 9.450716 5.027438 8.081437 40 H 7.127318 6.394712 7.532578 2.767146 5.623241 41 H 3.368335 5.285885 4.134765 3.165038 4.518034 42 H 3.389608 8.044755 4.798043 6.928784 6.055452 43 H 2.134963 8.059002 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706495 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017904 46 H 4.248064 7.374731 6.209550 2.666752 3.061480 47 H 4.429977 8.567317 6.828814 3.905822 2.517677 48 H 3.069206 7.874696 5.717751 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310178 0.000000 38 H 4.711483 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816695 10.106692 7.357369 5.450541 42 H 11.084967 12.244075 13.927730 11.594693 9.501901 43 H 9.709100 11.156533 13.133658 11.554038 9.237548 44 H 6.037515 7.109297 9.066272 8.305758 6.107566 45 H 4.817793 5.517074 7.341621 6.676297 4.594736 46 H 5.810676 6.875702 8.450144 6.369292 4.032618 47 H 5.372558 6.960248 8.855920 7.529309 5.142404 48 H 6.701210 8.108446 9.920198 8.081953 5.695500 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062548 4.763049 4.394181 47 H 4.895080 6.879769 5.991000 4.921320 4.816773 48 H 3.550838 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434465250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000006 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3474. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3116 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3474. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2409 2205. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000178 -0.000001154 -0.000000824 2 9 -0.000000064 -0.000000322 -0.000000227 3 9 0.000001024 0.000001377 0.000000603 4 8 0.000000268 0.000000375 0.000000165 5 7 -0.000000631 0.000000262 0.000000645 6 7 -0.000000896 0.000000499 0.000000678 7 7 -0.000000912 0.000000891 0.000001100 8 7 0.000000087 -0.000000387 -0.000000337 9 7 -0.000000251 0.000000112 0.000000191 10 6 -0.000001047 0.000000706 0.000001150 11 6 -0.000000934 0.000000448 0.000000775 12 6 -0.000000441 -0.000000023 0.000000170 13 6 0.000000095 0.000000046 0.000000008 14 6 0.000000334 -0.000000344 -0.000000451 15 6 0.000000886 -0.000000221 -0.000000598 16 6 0.000000176 -0.000000615 -0.000000442 17 6 -0.000000209 -0.000001127 -0.000000766 18 6 -0.000000103 -0.000000654 -0.000000546 19 6 -0.000000290 0.000000010 0.000000017 20 6 -0.000000157 -0.000000507 -0.000000347 21 6 -0.000000411 -0.000000811 -0.000000354 22 6 -0.000000440 -0.000000643 -0.000000301 23 6 -0.000000172 -0.000000202 -0.000000028 24 6 0.000000121 0.000000074 0.000000092 25 6 0.000000150 -0.000000076 -0.000000149 26 6 0.000000318 0.000000286 0.000000096 27 6 0.000000586 0.000000735 0.000000314 28 6 0.000000761 0.000000965 0.000000376 29 6 0.000000684 0.000000742 0.000000277 30 6 0.000000390 0.000000317 0.000000063 31 6 0.000000214 0.000000101 -0.000000044 32 1 -0.000001126 0.000000993 0.000001319 33 1 -0.000000739 0.000000470 0.000000678 34 1 0.000000176 0.000000195 0.000000063 35 1 0.000000173 -0.000000564 -0.000000536 36 1 -0.000000398 -0.000001399 -0.000000931 37 1 -0.000000665 -0.000001132 -0.000000565 38 1 -0.000000712 -0.000000838 -0.000000352 39 1 0.000000313 0.000000433 0.000000165 40 1 0.000000379 0.000000133 -0.000000073 41 1 0.000000655 0.000000911 0.000000403 42 1 0.000000814 0.000000932 0.000000347 43 1 0.000000309 0.000000137 -0.000000041 44 1 -0.000000622 -0.000000293 0.000000074 45 1 -0.000000625 -0.000000277 0.000000052 46 1 0.000001034 0.000000024 -0.000000466 47 1 0.000001031 -0.000000512 -0.000000885 48 1 0.000001046 -0.000000073 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 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 0.000000118 RMS 0.000000029 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 46 DE= 1.36D-12 DEPred=-1.22D-12 R=-1.12D+00 Trust test=-1.12D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00240 0.00320 0.00347 0.00767 Eigenvalues --- 0.00970 0.01065 0.01289 0.01438 0.01632 Eigenvalues --- 0.01804 0.01885 0.02033 0.02062 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02202 0.02212 0.02215 0.02235 0.02239 Eigenvalues --- 0.02250 0.02263 0.02273 0.02298 0.02372 Eigenvalues --- 0.02442 0.02492 0.02705 0.03205 0.04391 Eigenvalues --- 0.04756 0.04809 0.05119 0.05397 0.05546 Eigenvalues --- 0.05624 0.05991 0.06338 0.06618 0.07302 Eigenvalues --- 0.07531 0.08337 0.08487 0.09556 0.12639 Eigenvalues --- 0.15200 0.15530 0.15748 0.15925 0.15957 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16013 0.16038 0.16163 0.16698 0.18681 Eigenvalues --- 0.19082 0.19346 0.20564 0.21940 0.22130 Eigenvalues --- 0.22245 0.22964 0.23394 0.23504 0.23807 Eigenvalues --- 0.24105 0.24671 0.24736 0.24938 0.24978 Eigenvalues --- 0.25040 0.25256 0.25774 0.25936 0.26821 Eigenvalues --- 0.27271 0.29018 0.29302 0.30431 0.31429 Eigenvalues --- 0.31949 0.33727 0.34107 0.34402 0.34509 Eigenvalues --- 0.34565 0.34669 0.34708 0.34823 0.35343 Eigenvalues --- 0.35421 0.35454 0.35482 0.35496 0.35537 Eigenvalues --- 0.35667 0.35881 0.35968 0.36268 0.37070 Eigenvalues --- 0.39247 0.40441 0.41052 0.42237 0.42500 Eigenvalues --- 0.43102 0.43966 0.45530 0.45913 0.46654 Eigenvalues --- 0.46838 0.46916 0.47040 0.47286 0.47820 Eigenvalues --- 0.47885 0.48204 0.49292 0.51988 0.52549 Eigenvalues --- 0.53196 0.53915 0.54502 0.56303 0.59550 Eigenvalues --- 0.64017 0.67785 1.26939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.97881508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17244629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 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-3.12425 D102 0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.416668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972126 6.683884 2 9 0 -2.022712 10.800300 2.799965 3 9 0 2.363342 9.401653 -0.057887 4 8 0 1.083663 8.433640 4.451396 5 7 0 1.115820 11.188024 5.100696 6 7 0 2.092498 10.915187 5.989035 7 7 0 2.736850 12.567158 4.584375 8 7 0 -0.483746 7.382303 6.488689 9 7 0 3.757621 4.217073 11.984190 10 6 0 3.038590 11.766968 5.638114 11 6 0 1.518641 12.169503 4.271775 12 6 0 -0.113276 10.433299 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348438 8.333700 4.370289 15 6 0 -1.349802 7.107178 3.450946 16 6 0 -1.467941 7.888972 5.800950 17 6 0 -2.181510 7.280181 8.044543 18 6 0 -0.860947 7.037297 7.767577 19 6 0 2.977501 4.699709 11.271018 20 6 0 0.126031 6.446916 8.681545 21 6 0 -0.110942 6.377350 10.061337 22 6 0 0.818083 5.803868 10.912872 23 6 0 2.015374 5.291680 10.394976 24 6 0 2.267411 5.364850 9.019374 25 6 0 1.329230 5.937647 8.175662 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172036 9.309946 1.960952 28 6 0 1.278436 9.746370 0.649440 29 6 0 0.303689 10.525240 0.045847 30 6 0 -0.815982 10.874536 0.793111 31 6 0 -0.919922 10.436974 2.102818 32 1 0 3.979997 11.816097 6.168295 33 1 0 0.898809 12.558087 3.475557 34 1 0 0.937433 8.020061 5.322183 35 1 0 -2.212723 8.960749 4.132450 36 1 0 -2.731558 7.071900 8.950868 37 1 0 -1.022484 6.791947 10.479757 38 1 0 0.628934 5.756632 11.979919 39 1 0 3.195477 4.970184 8.619791 40 1 0 1.519449 5.989411 7.109489 41 1 0 1.954067 8.706408 2.404503 42 1 0 0.422929 10.848258 -0.982152 43 1 0 -1.610940 11.481379 0.373720 44 1 0 -0.936734 11.089843 4.817267 45 1 0 -0.268726 10.108208 6.135431 46 1 0 -0.459652 6.501020 3.633314 47 1 0 -2.235872 6.493291 3.632629 48 1 0 -1.352914 7.413225 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895339 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643136 4.240033 4.786257 0.000000 5 N 5.428755 3.910764 5.599857 2.830063 0.000000 6 N 5.889421 5.207525 6.239343 3.088715 1.348142 7 N 7.615192 5.381388 5.631210 4.453839 2.190053 8 N 2.554263 5.259069 7.418985 2.777164 4.355301 9 N 9.345456 12.692562 13.184669 9.037283 10.146712 10 C 7.175871 5.882713 6.204442 4.042415 2.078711 11 C 6.595916 4.072115 5.207732 3.765387 1.346356 12 C 4.081874 3.015543 5.818300 2.420415 1.442326 13 C 4.030194 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875932 2.435504 3.840993 15 C 3.714424 3.809952 5.600354 2.946549 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248520 17 C 1.714132 6.318390 9.529201 4.990243 5.899987 18 C 2.541608 6.339327 8.787724 4.090029 5.314922 19 C 8.186565 11.574891 12.281268 8.002256 9.145325 20 C 3.981020 7.626404 9.492824 4.770565 6.023310 21 C 4.698407 8.714636 10.847450 6.093181 7.018226 22 C 6.072018 9.942521 11.648581 6.981182 7.928378 23 C 6.761972 10.214462 11.237228 6.787204 7.975304 24 C 6.292202 9.307542 9.934870 5.628957 7.112774 25 C 4.977262 7.986178 8.992222 4.490038 6.088302 26 C 5.254878 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641597 3.659006 28 C 7.585368 4.078370 1.340210 4.026918 4.681718 29 C 7.825731 3.615655 2.348485 4.938827 5.162396 30 C 6.908515 2.342898 3.605784 4.790582 4.731323 31 C 5.588279 1.354314 4.064524 3.680152 3.700755 32 H 7.951323 6.957730 6.870840 4.772579 3.120538 33 H 6.798885 3.475849 4.959149 4.242346 2.136643 34 H 4.129968 4.780562 5.734733 0.975039 3.180703 35 H 2.836822 2.279380 6.220425 3.353466 4.120370 36 H 2.449981 7.227520 10.608648 6.054379 6.824121 37 H 4.422722 8.720468 11.371733 6.593341 7.268572 38 H 6.770980 10.804693 12.696579 8.003237 8.778428 39 H 7.117954 9.751417 9.779185 5.816425 7.441138 40 H 4.918271 7.366380 7.982909 3.637255 5.587821 41 H 6.558437 4.511712 2.591184 2.240932 3.759060 42 H 8.859641 4.504206 2.590779 5.982508 6.131605 43 H 7.345508 2.553446 4.506269 5.759952 5.464940 44 H 4.159721 2.309262 6.124346 3.357273 2.074355 45 H 3.480459 3.831553 6.766401 2.732967 2.038050 46 H 4.210507 4.649886 5.477950 2.605014 5.157841 47 H 3.467471 4.391935 6.575047 3.931240 5.952274 48 H 4.608102 3.475537 4.880060 3.343436 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400904 6.393853 0.000000 9 N 9.142170 11.203712 7.629444 0.000000 10 C 1.320518 1.357098 5.688200 9.888914 0.000000 11 C 2.202635 1.319045 5.642831 11.302014 2.083065 12 C 2.424726 3.598270 3.370551 10.047365 3.463700 13 C 3.299933 4.399370 2.972979 10.018953 4.284465 14 C 4.596134 5.887068 2.477996 10.049375 5.713206 15 C 5.726452 6.913520 3.170745 10.356386 6.764269 16 C 4.676546 6.406695 1.303203 8.889420 5.947621 17 C 5.975410 8.007193 2.305106 7.757366 7.291885 18 C 5.188842 7.325044 1.377267 6.860369 6.489283 19 C 8.204557 10.327916 6.484382 1.161955 9.037671 20 C 5.575128 7.814124 2.460772 5.391485 6.785899 21 C 6.483113 8.741896 3.729977 4.830108 7.650649 22 C 7.210679 9.459050 4.874383 3.508066 8.265125 23 C 7.144375 9.338960 5.086785 2.591488 8.099634 24 C 6.326120 8.471294 4.247746 3.511161 7.281123 25 C 5.489975 7.670016 2.867018 4.833461 6.583468 26 C 4.052586 4.377410 4.430648 11.359812 4.677864 27 C 4.432776 4.465470 5.192092 11.536374 4.800261 28 C 5.526310 5.056434 6.541477 12.852862 5.662846 29 C 6.218793 5.539670 7.211679 13.937240 6.347837 30 C 5.954706 5.464546 6.689221 13.801446 6.255255 31 C 4.940247 4.905893 5.362567 12.578080 5.471473 32 H 2.099149 2.149025 6.299697 9.571795 1.081551 33 H 3.231344 2.146615 6.146476 12.253252 3.143435 34 H 3.187573 4.945538 1.946078 8.173037 4.307434 35 H 5.079533 6.140740 3.321553 10.945195 6.141513 36 H 6.842136 8.897618 3.348334 7.711065 8.143256 37 H 6.846226 9.068692 4.070305 5.634066 8.042678 38 H 8.040112 10.272324 5.833907 3.486968 9.063613 39 H 6.593975 8.614460 4.888414 3.493189 7.423698 40 H 5.084002 7.150176 2.517604 5.649187 6.152471 41 H 4.212688 4.502219 4.937283 10.732071 4.582517 42 H 7.168639 6.268579 8.285431 14.940510 7.177300 43 H 6.750391 6.149131 7.447539 14.710357 7.029476 44 H 3.252659 3.966348 4.092029 10.983475 4.115275 45 H 2.499605 4.181590 2.757096 9.226317 3.733249 46 H 5.616739 6.922439 2.988378 9.630106 6.632280 47 H 6.621223 7.907315 3.466607 10.528614 7.723573 48 H 6.082935 6.931981 4.178301 11.320474 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876126 3.915066 2.558298 1.532824 0.000000 16 C 5.438841 2.965327 2.520204 1.502949 2.479451 17 C 7.199330 4.781324 4.814834 3.912039 4.671488 18 C 6.650008 4.379672 4.270403 3.668770 4.344786 19 C 10.339995 8.969259 8.934646 8.918503 9.256078 20 C 7.357543 5.361035 5.284903 4.931626 5.474778 21 C 8.350066 6.404428 6.529806 6.143836 6.764960 22 C 9.225847 7.485403 7.597322 7.341611 7.879002 23 C 9.221973 7.678020 7.633454 7.540952 7.927168 24 C 8.330886 6.832256 6.601536 6.595637 6.864934 25 C 7.356102 5.632150 5.345018 5.233721 5.555894 26 C 3.298952 2.513351 1.523504 2.534425 2.996704 27 C 3.692845 3.577506 2.531400 3.620877 3.664960 28 C 4.364697 4.718064 3.806380 4.768734 4.660623 29 C 4.694484 5.077070 4.349244 5.121833 5.100184 30 C 4.385032 4.390930 3.847890 4.419905 4.641340 31 C 3.694945 3.108596 2.562016 3.122309 3.617981 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862499 3.565361 4.867865 5.896547 34 H 4.319610 2.641005 1.922197 2.495932 3.092947 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120570 5.739830 5.874179 4.948420 5.670947 37 H 8.597352 6.555522 6.819631 6.309425 7.043485 38 H 10.066379 8.347908 8.559989 8.273919 8.859049 39 H 8.575967 7.290248 6.944075 7.072387 7.207167 40 H 6.800453 5.141225 4.625498 4.606916 4.781939 41 H 3.958449 3.814232 2.720999 3.861316 3.816822 42 H 5.527208 6.124727 5.433032 6.173279 6.065527 43 H 5.046050 5.072062 4.696866 5.094051 5.354545 44 H 2.737169 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037630 4.212891 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862117 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719888 3.028170 2.501874 3.717027 1.401721 22 C 5.975392 4.405039 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539160 4.940819 3.761741 2.452864 2.422912 25 C 4.155850 3.760968 2.484479 3.718940 1.401057 26 C 3.860924 6.241458 5.756236 10.303387 6.767303 27 C 4.871779 7.237146 6.558570 10.544729 7.379528 28 C 6.126220 8.528825 7.910999 11.881647 8.759518 29 C 6.573416 8.982525 8.552616 12.926351 9.551941 30 C 5.866609 8.207759 7.960502 12.739919 9.094977 31 C 4.524248 6.845512 6.606873 11.496173 7.764936 32 H 6.725867 7.877754 6.987802 8.813953 7.070897 33 H 5.727966 7.630222 7.210915 11.262517 8.065105 34 H 2.456059 4.205528 3.190603 7.111628 3.797167 35 H 2.118325 4.257904 4.329101 9.800716 5.699420 36 H 3.490891 1.080445 2.213721 6.603313 2.937508 37 H 4.826295 2.740799 2.728041 4.582951 2.161411 38 H 6.864649 5.070206 4.647975 2.671216 3.407150 39 H 6.181638 5.880389 4.631824 2.673888 3.406765 40 H 3.774268 4.029579 2.682802 4.594297 2.149949 41 H 4.890214 7.137728 6.282738 9.783463 6.917245 42 H 7.638275 10.049651 9.629617 13.945274 10.622947 43 H 6.510044 8.764538 8.659184 13.630698 9.868275 44 H 3.390485 5.145707 5.013303 9.889689 6.133424 45 H 2.544602 3.911673 3.527764 8.134132 4.477007 46 H 2.764363 4.799044 4.188169 8.566987 5.082380 47 H 2.690587 4.481867 4.391373 9.420254 5.574253 48 H 3.434104 5.704701 5.401275 10.236054 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411103 1.385688 0.000000 26 C 8.038612 9.082129 9.040803 7.933317 6.720636 27 C 8.709902 9.620537 9.380322 8.159960 7.072463 28 C 10.092793 11.004239 10.740708 9.499031 8.435222 29 C 10.848362 11.859519 11.722819 10.536129 9.391040 30 C 10.325782 11.436407 11.462140 10.369925 9.136568 31 C 8.970676 10.104622 10.190677 9.150097 7.885560 32 H 7.840378 8.285868 8.018267 7.258112 6.753686 33 H 9.088103 10.046873 10.095828 9.184206 8.130589 34 H 5.124175 6.015111 5.859970 4.742174 3.554195 35 H 6.800230 8.070056 8.399887 7.542156 6.167020 36 H 2.929705 4.249390 5.271432 5.282841 4.286895 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265342 9.061322 8.689752 7.417595 6.431387 42 H 11.926135 12.926470 12.761289 11.554238 10.430774 43 H 11.052196 12.215073 12.324289 11.278336 10.012386 44 H 7.098577 8.256956 8.569975 7.791007 6.554276 45 H 5.418204 6.521690 6.823472 6.103160 4.910151 46 H 6.438662 7.423651 7.301255 6.143077 4.914307 47 H 6.771784 7.924890 8.077518 7.111256 5.801538 48 H 7.828308 8.929714 8.929472 7.816232 6.535096 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645102 6.483823 7.257129 7.265022 33 H 3.118529 3.594315 4.004598 4.031073 3.601439 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295131 8.312991 9.599299 10.021860 9.202091 37 H 8.338153 9.150206 10.519409 11.160765 10.513861 38 H 10.060644 10.644280 12.029947 12.855640 12.386501 39 H 8.159260 8.201706 9.487544 10.617608 10.592926 40 H 5.900316 6.136292 7.476969 8.482150 8.319574 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962245 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653664 4.738856 5.444902 5.226985 47 H 4.006634 4.726720 5.642012 5.964142 5.410569 48 H 2.663785 3.188630 3.929212 4.240281 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113088 4.158739 0.000000 34 H 4.433457 4.937914 4.899510 0.000000 35 H 2.823115 7.116703 4.801456 3.496260 0.000000 36 H 7.842292 8.677275 8.559022 5.246700 5.201355 37 H 9.136183 8.297928 9.273541 5.652443 6.812391 38 H 11.039098 9.040007 10.892970 7.038731 8.940031 39 H 9.449509 7.313811 9.450614 5.027398 8.081427 40 H 7.127278 6.394561 7.532474 2.767083 5.623230 41 H 3.368335 5.285895 4.134750 3.165039 4.518033 42 H 3.389608 8.044771 4.798036 6.928784 6.055453 43 H 2.134963 8.059014 4.132739 6.554556 4.565498 44 H 2.791909 5.150433 2.706500 3.631942 2.574911 45 H 4.098062 4.579259 3.799997 2.544906 3.017900 46 H 4.248058 7.374731 6.209538 2.666760 3.061480 47 H 4.429975 8.567315 6.828810 3.905826 2.517678 48 H 3.069200 7.874700 5.717743 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310153 0.000000 38 H 4.711474 2.459583 0.000000 39 H 6.297345 4.956762 4.300710 0.000000 40 H 4.757469 4.296997 4.956641 2.475662 0.000000 41 H 8.214718 8.816731 10.106718 7.357328 5.450492 42 H 11.084970 12.244110 13.927756 11.594658 9.501864 43 H 9.709107 11.156569 13.133683 11.554003 9.237512 44 H 6.037543 7.109364 9.066314 8.305696 6.107497 45 H 4.817821 5.517147 7.341665 6.676229 4.594654 46 H 5.810666 6.875696 8.450145 6.369331 4.032664 47 H 5.372537 6.960220 8.855904 7.529355 5.142459 48 H 6.701199 8.108442 9.920199 8.081980 5.695529 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961570 4.511426 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492814 6.401559 6.062541 4.763051 4.394183 47 H 4.895076 6.879765 5.990997 4.921322 4.816773 48 H 3.550838 5.138572 4.553020 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435582317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000023 -0.000014 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2574 450. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000157 -0.000001212 -0.000000960 2 9 -0.000000015 -0.000000363 -0.000000281 3 9 0.000001124 0.000001355 0.000000520 4 8 0.000000400 0.000000313 0.000000003 5 7 -0.000000893 0.000000509 0.000000427 6 7 -0.000000668 0.000000415 0.000000831 7 7 -0.000001022 0.000000901 0.000001186 8 7 -0.000000064 -0.000000364 -0.000000373 9 7 -0.000000365 0.000000144 0.000000141 10 6 -0.000000998 0.000000760 0.000001019 11 6 -0.000000788 0.000000314 0.000000919 12 6 -0.000000489 -0.000000430 0.000000032 13 6 -0.000000018 0.000000448 0.000000049 14 6 0.000000352 -0.000000433 -0.000000380 15 6 0.000000887 -0.000000189 -0.000000493 16 6 0.000000134 -0.000000505 -0.000000528 17 6 -0.000000278 -0.000000958 -0.000000817 18 6 -0.000000028 -0.000000809 -0.000000475 19 6 0.000000014 -0.000000119 0.000000172 20 6 -0.000000074 -0.000000544 -0.000000236 21 6 -0.000000451 -0.000000757 -0.000000514 22 6 -0.000000296 -0.000000669 -0.000000356 23 6 -0.000000370 -0.000000127 -0.000000003 24 6 0.000000013 0.000000086 0.000000012 25 6 0.000000166 -0.000000128 -0.000000116 26 6 0.000000345 0.000000196 0.000000109 27 6 0.000000648 0.000000701 0.000000305 28 6 0.000000560 0.000001024 0.000000579 29 6 0.000000765 0.000000727 0.000000144 30 6 0.000000424 0.000000285 0.000000112 31 6 0.000000103 0.000000216 0.000000044 32 1 -0.000001138 0.000001018 0.000001302 33 1 -0.000000715 0.000000470 0.000000697 34 1 0.000000147 0.000000179 0.000000187 35 1 0.000000131 -0.000000538 -0.000000545 36 1 -0.000000318 -0.000001419 -0.000000905 37 1 -0.000000661 -0.000001054 -0.000000567 38 1 -0.000000678 -0.000000816 -0.000000301 39 1 0.000000322 0.000000380 0.000000195 40 1 0.000000341 0.000000117 -0.000000083 41 1 0.000000668 0.000000937 0.000000412 42 1 0.000000806 0.000000925 0.000000380 43 1 0.000000288 0.000000135 -0.000000030 44 1 -0.000000623 -0.000000263 -0.000000005 45 1 -0.000000641 -0.000000240 0.000000149 46 1 0.000001028 0.000000019 -0.000000499 47 1 0.000001016 -0.000000540 -0.000000904 48 1 0.000001065 -0.000000095 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001419 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000060 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 47 DE= 2.27D-11 DEPred=-1.42D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00270 0.00319 0.00361 0.00765 Eigenvalues --- 0.00975 0.01045 0.01301 0.01412 0.01631 Eigenvalues --- 0.01804 0.01885 0.02030 0.02063 0.02078 Eigenvalues --- 0.02139 0.02150 0.02182 0.02186 0.02193 Eigenvalues --- 0.02201 0.02213 0.02214 0.02235 0.02239 Eigenvalues --- 0.02252 0.02263 0.02273 0.02297 0.02370 Eigenvalues --- 0.02447 0.02492 0.02706 0.03206 0.04399 Eigenvalues --- 0.04749 0.04866 0.05113 0.05391 0.05541 Eigenvalues --- 0.05624 0.05991 0.06321 0.06588 0.07278 Eigenvalues --- 0.07515 0.08318 0.08485 0.09552 0.12622 Eigenvalues --- 0.15053 0.15520 0.15726 0.15919 0.15950 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16012 0.16039 0.16160 0.16660 0.18683 Eigenvalues --- 0.19088 0.19331 0.20653 0.21954 0.22141 Eigenvalues --- 0.22265 0.22975 0.23357 0.23501 0.23800 Eigenvalues --- 0.24108 0.24677 0.24717 0.24936 0.24980 Eigenvalues --- 0.25030 0.25247 0.25738 0.25899 0.26799 Eigenvalues --- 0.27179 0.29005 0.29289 0.30423 0.31441 Eigenvalues --- 0.31871 0.33733 0.34103 0.34396 0.34506 Eigenvalues --- 0.34556 0.34611 0.34709 0.34822 0.35344 Eigenvalues --- 0.35421 0.35454 0.35477 0.35496 0.35537 Eigenvalues --- 0.35667 0.35880 0.35968 0.36272 0.37049 Eigenvalues --- 0.39272 0.40430 0.41045 0.42243 0.42490 Eigenvalues --- 0.43061 0.43938 0.45533 0.45859 0.46672 Eigenvalues --- 0.46833 0.46895 0.47030 0.47272 0.47786 Eigenvalues --- 0.47882 0.48198 0.49276 0.51991 0.52546 Eigenvalues --- 0.53098 0.53902 0.54507 0.56289 0.59513 Eigenvalues --- 0.63973 0.67714 1.26929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.30053788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28741810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11005 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00386 0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 0.00000 0.00000 -0.00000 -0.00000 0.04571 D14 -1.58682 -0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55025 0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 -0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01282 D29 3.13882 0.00000 0.00000 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3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.699856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972144 6.683888 2 9 0 -2.022718 10.800283 2.799956 3 9 0 2.363363 9.401678 -0.057874 4 8 0 1.083670 8.433648 4.451400 5 7 0 1.115799 11.188036 5.100698 6 7 0 2.092483 10.915205 5.989033 7 7 0 2.736810 12.567195 4.584385 8 7 0 -0.483742 7.382290 6.488682 9 7 0 3.757605 4.217032 11.984184 10 6 0 3.038563 11.767001 5.638117 11 6 0 1.518606 12.169526 4.271784 12 6 0 -0.113288 10.433297 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333688 4.370284 15 6 0 -1.349777 7.107164 3.450945 16 6 0 -1.467935 7.888965 5.800946 17 6 0 -2.181497 7.280203 8.044548 18 6 0 -0.860940 7.037300 7.767575 19 6 0 2.977490 4.699677 11.271012 20 6 0 0.126036 6.446913 8.681543 21 6 0 -0.110903 6.377420 10.061344 22 6 0 0.818117 5.803930 10.912879 23 6 0 2.015368 5.291658 10.394971 24 6 0 2.267371 5.364755 9.019359 25 6 0 1.329195 5.937562 8.175648 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172048 9.309958 1.960958 28 6 0 1.278450 9.746385 0.649447 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979971 11.816139 6.168295 33 1 0 0.898767 12.558109 3.475570 34 1 0 0.937439 8.020064 5.322184 35 1 0 -2.212719 8.960729 4.132438 36 1 0 -2.731541 7.071931 8.950878 37 1 0 -1.022412 6.792085 10.479769 38 1 0 0.628997 5.756752 11.979933 39 1 0 3.195405 4.970024 8.619768 40 1 0 1.519386 5.989272 7.109468 41 1 0 1.954082 8.706428 2.404513 42 1 0 0.422941 10.848265 -0.982149 43 1 0 -1.610941 11.481367 0.373715 44 1 0 -0.936752 11.089832 4.817265 45 1 0 -0.268737 10.108204 6.135431 46 1 0 -0.459625 6.501012 3.633322 47 1 0 -2.235845 6.493272 3.632622 48 1 0 -1.352883 7.413208 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428727 3.910762 5.599853 2.830066 0.000000 6 N 5.889399 5.207523 6.239329 3.088713 1.348142 7 N 7.615163 5.381382 5.631210 4.453849 2.190054 8 N 2.554263 5.259070 7.418985 2.777166 4.355311 9 N 9.345454 12.692571 13.184675 9.037290 10.146744 10 C 7.175847 5.882709 6.204431 4.042419 2.078711 11 C 6.595885 4.072110 5.207738 3.765398 1.346356 12 C 4.081847 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714441 3.809956 5.600359 2.946547 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529201 4.990237 5.899964 18 C 2.541608 6.339322 8.787723 4.090026 5.314917 19 C 8.186564 11.574898 12.281272 8.002262 9.145353 20 C 3.981020 7.626404 9.492823 4.770565 6.023316 21 C 4.698409 8.714614 10.847429 6.093156 7.018178 22 C 6.072019 9.942505 11.648562 6.981163 7.928345 23 C 6.761970 10.214467 11.237230 6.787208 7.975326 24 C 6.292199 9.307566 9.934895 5.628987 7.112849 25 C 4.977259 7.986203 8.992246 4.490072 6.088377 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790582 4.731319 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951301 6.957726 6.870824 4.772581 3.120538 33 H 6.798852 3.475842 4.959166 4.242359 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449983 7.227509 10.608647 6.054372 6.824093 37 H 4.422725 8.720423 11.371692 6.593295 7.268475 38 H 6.770982 10.804665 12.696548 8.003206 8.778366 39 H 7.117950 9.751458 9.779230 5.816477 7.441256 40 H 4.918265 7.366425 7.982957 3.637326 5.587950 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131600 43 H 7.345499 2.553446 4.506269 5.759951 5.464936 44 H 4.159687 2.309263 6.124346 3.357273 2.074354 45 H 3.480428 3.831555 6.766399 2.732966 2.038050 46 H 4.210522 4.649891 5.477960 2.605013 5.157843 47 H 3.467499 4.391936 6.575052 3.931239 5.952275 48 H 4.608118 3.475543 4.880062 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393868 0.000000 9 N 9.142210 11.203762 7.629444 0.000000 10 C 1.320518 1.357098 5.688215 9.888965 0.000000 11 C 2.202635 1.319045 5.642842 11.302053 2.083065 12 C 2.424727 3.598270 3.370556 10.047383 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284465 14 C 4.596135 5.887071 2.477994 10.049374 5.713208 15 C 5.726450 6.913525 3.170735 10.356370 6.764269 16 C 4.676546 6.406695 1.303203 8.889420 5.947622 17 C 5.975391 8.007169 2.305106 7.757363 7.291866 18 C 5.188841 7.325042 1.377267 6.860368 6.489283 19 C 8.204592 10.327960 6.484383 1.161955 9.037717 20 C 5.575138 7.814135 2.460772 5.391484 6.785912 21 C 6.483064 8.741845 3.729971 4.830108 7.650599 22 C 7.210645 9.459015 4.874379 3.508066 8.265090 23 C 7.144405 9.338995 5.086785 2.591488 8.099671 24 C 6.326212 8.471394 4.247751 3.511161 7.281229 25 C 5.490066 7.670110 2.867025 4.833461 6.583568 26 C 4.052579 4.377411 4.430649 11.359820 4.677859 27 C 4.432765 4.465472 5.192093 11.536380 4.800254 28 C 5.526298 5.056434 6.541477 12.852868 5.662836 29 C 6.218782 5.539666 7.211680 13.937247 6.347826 30 C 5.954698 5.464540 6.689221 13.801454 6.255246 31 C 4.940241 4.905889 5.362568 12.578088 5.471467 32 H 2.099149 2.149025 6.299714 9.571857 1.081551 33 H 3.231344 2.146615 6.146485 12.253286 3.143435 34 H 3.187579 4.945552 1.946080 8.173043 4.307445 35 H 5.079536 6.140740 3.321554 10.945198 6.141514 36 H 6.842112 8.897587 3.348333 7.711057 8.143229 37 H 6.846123 9.068583 4.070292 5.634068 8.042568 38 H 8.040045 10.272252 5.833901 3.486967 9.063540 39 H 6.594117 8.614617 4.888423 3.493188 7.423863 40 H 5.084155 7.150331 2.517617 5.649188 6.152636 41 H 4.212676 4.502225 4.937284 10.732077 4.582511 42 H 7.168628 6.268573 8.285431 14.940516 7.177289 43 H 6.750384 6.149122 7.447539 14.710365 7.029467 44 H 3.252660 3.966345 4.092032 10.983492 4.115275 45 H 2.499608 4.181589 2.757104 9.226335 3.733251 46 H 5.616737 6.922448 2.988364 9.630083 6.632282 47 H 6.621223 7.907319 3.466598 10.528594 7.723575 48 H 6.082929 6.931984 4.178292 11.320456 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368280 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876131 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520202 1.502948 2.479452 17 C 7.199305 4.781301 4.814825 3.912039 4.671498 18 C 6.650003 4.379664 4.270399 3.668768 4.344784 19 C 10.340029 8.969274 8.934653 8.918502 9.256062 20 C 7.357549 5.361035 5.284903 4.931625 5.474771 21 C 8.350018 6.404387 6.529781 6.143828 6.764962 22 C 9.225814 7.485374 7.597304 7.341604 7.879000 23 C 9.221999 7.678031 7.633459 7.540951 7.927154 24 C 8.330968 6.832306 6.601564 6.595641 6.864910 25 C 7.356182 5.632202 5.345049 5.233726 5.555869 26 C 3.298955 2.513351 1.523503 2.534426 2.996707 27 C 3.692851 3.577505 2.531400 3.620878 3.664964 28 C 4.364701 4.718062 3.806380 4.768735 4.660628 29 C 4.694484 5.077069 4.349244 5.121834 5.100189 30 C 4.385029 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319622 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120539 5.739804 5.874169 4.948421 5.670960 37 H 8.597251 6.555442 6.819584 6.309408 7.043495 38 H 10.066313 8.347858 8.559959 8.273910 8.859052 39 H 8.576098 7.290328 6.944122 7.072396 7.207134 40 H 6.800588 5.141318 4.625558 4.606928 4.781900 41 H 3.958458 3.814230 2.720999 3.861318 3.816825 42 H 5.527208 6.124726 5.433032 6.173280 6.065532 43 H 5.046045 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037639 4.212890 2.775800 2.166054 1.092269 47 H 6.835517 4.711342 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756232 10.303393 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573416 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207753 7.960499 12.739925 9.094976 31 C 4.524246 6.845504 6.606869 11.496180 7.764935 32 H 6.725869 7.877736 6.987805 8.814007 7.070914 33 H 5.727962 7.630195 7.210909 11.262547 8.065109 34 H 2.456059 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181644 5.880382 4.631824 2.673887 3.406765 40 H 3.774275 4.029568 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510041 8.764530 8.659181 13.630705 9.868274 44 H 3.390477 5.145680 5.013292 9.889703 6.133422 45 H 2.544598 3.911646 3.527755 8.134147 4.477007 46 H 2.764362 4.799052 4.188164 8.566965 5.082368 47 H 2.690590 4.481886 4.391375 9.420236 5.574247 48 H 3.434104 5.704711 5.401273 10.236038 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082111 9.040806 7.933343 6.720664 27 C 8.709879 9.620519 9.380325 8.159986 7.072490 28 C 10.092771 11.004221 10.740711 9.499056 8.435247 29 C 10.848340 11.859501 11.722822 10.536154 9.391065 30 C 10.325760 11.436390 11.462144 10.369950 9.136592 31 C 8.970653 10.104604 10.190681 9.150122 7.885586 32 H 7.840327 8.285834 8.018311 7.258231 6.753794 33 H 9.088056 10.046840 10.095851 9.184280 8.130660 34 H 5.124152 6.015094 5.859974 4.742202 3.554228 35 H 6.800224 8.070051 8.399888 7.542164 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061303 8.689755 7.417622 6.431415 42 H 11.926113 12.926452 12.761291 11.554262 10.430798 43 H 11.052174 12.215056 12.324293 11.278360 10.012409 44 H 7.098536 8.256927 8.569985 7.791053 6.554322 45 H 5.418160 6.521659 6.823484 6.103212 4.910206 46 H 6.438661 7.423645 7.301235 6.143044 4.914273 47 H 6.771799 7.924898 8.077503 7.111219 5.801501 48 H 7.828307 8.929709 8.929457 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645091 6.483809 7.257115 7.265011 33 H 3.118539 3.594331 4.004612 4.031082 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338108 9.150162 10.519367 11.160722 10.513818 38 H 10.060614 10.644249 12.029916 12.855610 12.386471 39 H 8.159306 8.201753 9.487589 10.617652 10.592969 40 H 5.900369 6.136346 7.477019 8.482196 8.319620 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653673 4.738866 5.444912 5.226993 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663787 3.188631 3.929215 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937924 4.899524 0.000000 35 H 2.823114 7.116705 4.801454 3.496261 0.000000 36 H 7.842283 8.677251 8.558989 5.246694 5.201356 37 H 9.136138 8.297816 9.273444 5.652400 6.812376 38 H 11.039068 9.039930 10.892907 7.038703 8.940023 39 H 9.449553 7.313996 9.450732 5.027446 8.081440 40 H 7.127326 6.394737 7.532596 2.767157 5.623244 41 H 3.368335 5.285885 4.134767 3.165038 4.518033 42 H 3.389608 8.044756 4.798045 6.928784 6.055451 43 H 2.134963 8.059003 4.132737 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017905 46 H 4.248065 7.374732 6.209551 2.666751 3.061480 47 H 4.429977 8.567317 6.828814 3.905822 2.517677 48 H 3.069206 7.874696 5.717752 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816688 10.106687 7.357377 5.450550 42 H 11.084967 12.244068 13.927725 11.594701 9.501908 43 H 9.709099 11.156526 13.133653 11.554044 9.237555 44 H 6.037513 7.109284 9.066264 8.305769 6.107579 45 H 4.817791 5.517059 7.341612 6.676309 4.594751 46 H 5.810677 6.875703 8.450145 6.369287 4.032611 47 H 5.372561 6.960254 8.855924 7.529302 5.142395 48 H 6.701211 8.108447 9.920199 8.081950 5.695496 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401569 6.062548 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921320 4.816774 48 H 3.550837 5.138577 4.553027 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433942884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000028 0.000016 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1110 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000161 -0.000001178 -0.000000791 2 9 -0.000000056 -0.000000327 -0.000000230 3 9 0.000001048 0.000001368 0.000000587 4 8 0.000000364 0.000000372 0.000000091 5 7 -0.000000726 0.000000259 0.000000680 6 7 -0.000000880 0.000000491 0.000000706 7 7 -0.000000821 0.000000805 0.000001203 8 7 0.000000058 -0.000000372 -0.000000462 9 7 -0.000000279 0.000000139 0.000000168 10 6 -0.000001033 0.000000842 0.000001033 11 6 -0.000000916 0.000000412 0.000000796 12 6 -0.000000387 -0.000000047 0.000000114 13 6 -0.000000013 0.000000011 -0.000000009 14 6 0.000000348 -0.000000333 -0.000000469 15 6 0.000000834 -0.000000191 -0.000000572 16 6 0.000000228 -0.000000609 -0.000000433 17 6 -0.000000313 -0.000001096 -0.000000792 18 6 -0.000000085 -0.000000665 -0.000000447 19 6 -0.000000231 -0.000000032 0.000000058 20 6 -0.000000145 -0.000000516 -0.000000331 21 6 -0.000000448 -0.000000818 -0.000000368 22 6 -0.000000476 -0.000000639 -0.000000317 23 6 -0.000000140 -0.000000226 -0.000000003 24 6 0.000000143 0.000000078 0.000000111 25 6 0.000000138 -0.000000031 -0.000000186 26 6 0.000000318 0.000000288 0.000000086 27 6 0.000000592 0.000000723 0.000000337 28 6 0.000000725 0.000000985 0.000000398 29 6 0.000000706 0.000000737 0.000000256 30 6 0.000000381 0.000000309 0.000000107 31 6 0.000000200 0.000000130 -0.000000062 32 1 -0.000001162 0.000000982 0.000001306 33 1 -0.000000765 0.000000496 0.000000652 34 1 0.000000164 0.000000168 0.000000127 35 1 0.000000180 -0.000000553 -0.000000529 36 1 -0.000000394 -0.000001388 -0.000000942 37 1 -0.000000653 -0.000001148 -0.000000558 38 1 -0.000000715 -0.000000837 -0.000000329 39 1 0.000000328 0.000000428 0.000000154 40 1 0.000000390 0.000000129 -0.000000084 41 1 0.000000658 0.000000909 0.000000407 42 1 0.000000813 0.000000933 0.000000346 43 1 0.000000307 0.000000137 -0.000000041 44 1 -0.000000653 -0.000000269 0.000000063 45 1 -0.000000631 -0.000000286 0.000000087 46 1 0.000001056 0.000000018 -0.000000464 47 1 0.000001051 -0.000000506 -0.000000891 48 1 0.000001049 -0.000000080 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 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 0.000000161 RMS 0.000000038 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 48 DE= -1.23D-11 DEPred=-2.70D-11 R= 4.55D-01 Trust test= 4.55D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00239 0.00320 0.00347 0.00767 Eigenvalues --- 0.00970 0.01068 0.01294 0.01443 0.01632 Eigenvalues --- 0.01804 0.01886 0.02034 0.02062 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02203 0.02212 0.02215 0.02236 0.02241 Eigenvalues --- 0.02251 0.02263 0.02273 0.02298 0.02372 Eigenvalues --- 0.02444 0.02492 0.02706 0.03207 0.04383 Eigenvalues --- 0.04757 0.04789 0.05119 0.05413 0.05545 Eigenvalues --- 0.05625 0.05993 0.06343 0.06624 0.07312 Eigenvalues --- 0.07542 0.08335 0.08483 0.09557 0.12647 Eigenvalues --- 0.15215 0.15526 0.15758 0.15928 0.15960 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16015 0.16037 0.16173 0.16702 0.18710 Eigenvalues --- 0.19076 0.19362 0.20582 0.21927 0.22106 Eigenvalues --- 0.22244 0.22975 0.23393 0.23527 0.23813 Eigenvalues --- 0.24111 0.24671 0.24739 0.24939 0.24983 Eigenvalues --- 0.25034 0.25257 0.25767 0.25930 0.26831 Eigenvalues --- 0.27260 0.29032 0.29311 0.30432 0.31418 Eigenvalues --- 0.31944 0.33710 0.34095 0.34403 0.34507 Eigenvalues --- 0.34564 0.34656 0.34712 0.34821 0.35342 Eigenvalues --- 0.35421 0.35455 0.35480 0.35496 0.35536 Eigenvalues --- 0.35667 0.35907 0.35968 0.36276 0.37113 Eigenvalues --- 0.39283 0.40406 0.41036 0.42252 0.42519 Eigenvalues --- 0.43104 0.43970 0.45531 0.45925 0.46642 Eigenvalues --- 0.46849 0.46914 0.47061 0.47282 0.47747 Eigenvalues --- 0.47887 0.48206 0.49395 0.52001 0.52511 Eigenvalues --- 0.53244 0.53934 0.54511 0.56304 0.59532 Eigenvalues --- 0.64029 0.67826 1.26960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.90508377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52949 0.47051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 -0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 -0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 -0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 -0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 -0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.832337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961293 7.972137 6.683886 2 9 0 -2.022716 10.800290 2.799959 3 9 0 2.363355 9.401667 -0.057879 4 8 0 1.083666 8.433644 4.451398 5 7 0 1.115808 11.188030 5.100698 6 7 0 2.092489 10.915196 5.989035 7 7 0 2.736829 12.567176 4.584381 8 7 0 -0.483744 7.382296 6.488685 9 7 0 3.757613 4.217051 11.984186 10 6 0 3.038575 11.766984 5.638116 11 6 0 1.518622 12.169515 4.271780 12 6 0 -0.113284 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348434 8.333694 4.370286 15 6 0 -1.349789 7.107170 3.450946 16 6 0 -1.467938 7.888969 5.800948 17 6 0 -2.181503 7.280195 8.044546 18 6 0 -0.860943 7.037299 7.767576 19 6 0 2.977496 4.699692 11.271014 20 6 0 0.126034 6.446915 8.681544 21 6 0 -0.110920 6.377388 10.061341 22 6 0 0.818102 5.803901 10.912875 23 6 0 2.015371 5.291668 10.394973 24 6 0 2.267390 5.364800 9.019365 25 6 0 1.329211 5.937602 8.175654 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172043 9.309953 1.960956 28 6 0 1.278444 9.746378 0.649445 29 6 0 0.303695 10.525243 0.045849 30 6 0 -0.815979 10.874533 0.793110 31 6 0 -0.919921 10.436969 2.102816 32 1 0 3.979983 11.816117 6.168295 33 1 0 0.898787 12.558099 3.475565 34 1 0 0.937435 8.020062 5.322184 35 1 0 -2.212721 8.960738 4.132443 36 1 0 -2.731549 7.071919 8.950875 37 1 0 -1.022445 6.792021 10.479763 38 1 0 0.628969 5.756696 11.979926 39 1 0 3.195439 4.970099 8.619778 40 1 0 1.519415 5.989337 7.109477 41 1 0 1.954075 8.706420 2.404509 42 1 0 0.422937 10.848262 -0.982150 43 1 0 -1.610940 11.481372 0.373717 44 1 0 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6.318384 9.529201 4.990239 5.899973 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574895 12.281268 8.002259 9.145339 20 C 3.981020 7.626404 9.492822 4.770564 6.023312 21 C 4.698409 8.714625 10.847438 6.093167 7.018199 22 C 6.072019 9.942513 11.648569 6.981171 7.928359 23 C 6.761971 10.214465 11.237228 6.787206 7.975315 24 C 6.292201 9.307555 9.934881 5.628972 7.112813 25 C 4.977261 7.986191 8.992233 4.490055 6.088341 26 C 5.254874 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585366 4.078370 1.340210 4.026917 4.681716 29 C 7.825729 3.615655 2.348484 4.938827 5.162394 30 C 6.908511 2.342898 3.605784 4.790581 4.731321 31 C 5.588274 1.354314 4.064524 3.680152 3.700754 32 H 7.951309 6.957728 6.870829 4.772579 3.120538 33 H 6.798866 3.475847 4.959157 4.242353 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180706 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227514 10.608648 6.054374 6.824103 37 H 4.422724 8.720445 11.371710 6.593316 7.268519 38 H 6.770982 10.804678 12.696561 8.003220 8.778393 39 H 7.117952 9.751439 9.779207 5.816452 7.441200 40 H 4.918268 7.366404 7.982933 3.637292 5.587889 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345504 2.553446 4.506269 5.759951 5.464939 44 H 4.159703 2.309263 6.124344 3.357273 2.074354 45 H 3.480441 3.831554 6.766400 2.732968 2.038050 46 H 4.210515 4.649888 5.477956 2.605013 5.157842 47 H 3.467487 4.391936 6.575051 3.931239 5.952275 48 H 4.608111 3.475540 4.880063 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400910 6.393860 0.000000 9 N 9.142189 11.203736 7.629444 0.000000 10 C 1.320518 1.357098 5.688207 9.888939 0.000000 11 C 2.202635 1.319046 5.642836 11.302033 2.083065 12 C 2.424727 3.598270 3.370554 10.047374 3.463701 13 C 3.299931 4.399371 2.972980 10.018957 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913522 3.170739 10.356377 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975397 8.007178 2.305106 7.757365 7.291872 18 C 5.188839 7.325042 1.377267 6.860369 6.489281 19 C 8.204574 10.327937 6.484383 1.161955 9.037693 20 C 5.575131 7.814128 2.460772 5.391485 6.785904 21 C 6.483085 8.741867 3.729974 4.830108 7.650620 22 C 7.210659 9.459029 4.874381 3.508066 8.265104 23 C 7.144389 9.338977 5.086785 2.591488 8.099651 24 C 6.326167 8.471345 4.247749 3.511162 7.281177 25 C 5.490022 7.670064 2.867022 4.833461 6.583519 26 C 4.052582 4.377410 4.430648 11.359816 4.677861 27 C 4.432769 4.465470 5.192092 11.536375 4.800255 28 C 5.526303 5.056432 6.541477 12.852863 5.662839 29 C 6.218787 5.539667 7.211679 13.937243 6.347830 30 C 5.954702 5.464543 6.689221 13.801450 6.255250 31 C 4.940244 4.905891 5.362567 12.578084 5.471470 32 H 2.099149 2.149025 6.299705 9.571825 1.081551 33 H 3.231344 2.146615 6.146480 12.253269 3.143435 34 H 3.187575 4.945545 1.946079 8.173040 4.307438 35 H 5.079535 6.140740 3.321553 10.945197 6.141513 36 H 6.842120 8.897599 3.348333 7.711061 8.143239 37 H 6.846169 9.068632 4.070299 5.634067 8.042617 38 H 8.040074 10.272283 5.833904 3.486967 9.063571 39 H 6.594049 8.614542 4.888419 3.493188 7.423783 40 H 5.084082 7.150256 2.517611 5.649187 6.152557 41 H 4.212680 4.502220 4.937283 10.732073 4.582511 42 H 7.168633 6.268575 8.285431 14.940512 7.177293 43 H 6.750388 6.149127 7.447539 14.710361 7.029471 44 H 3.252660 3.966346 4.092031 10.983485 4.115275 45 H 2.499607 4.181590 2.757101 9.226327 3.733251 46 H 5.616737 6.922443 2.988370 9.630093 6.632279 47 H 6.621222 7.907317 3.466601 10.528603 7.723573 48 H 6.082932 6.931982 4.178296 11.320464 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479451 17 C 7.199315 4.781311 4.814828 3.912039 4.671493 18 C 6.650004 4.379668 4.270401 3.668769 4.344784 19 C 10.340011 8.969267 8.934650 8.918502 9.256069 20 C 7.357545 5.361035 5.284903 4.931626 5.474774 21 C 8.350039 6.404406 6.529793 6.143832 6.764961 22 C 9.225828 7.485387 7.597312 7.341607 7.879001 23 C 9.221985 7.678026 7.633456 7.540951 7.927160 24 C 8.330928 6.832283 6.601551 6.595639 6.864921 25 C 7.356143 5.632177 5.345034 5.233724 5.555880 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100188 30 C 4.385031 4.390930 3.847890 4.419906 4.641343 31 C 3.694944 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565364 4.867867 5.896552 34 H 4.319615 2.641007 1.922198 2.495931 3.092944 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120551 5.739814 5.874173 4.948421 5.670954 37 H 8.597297 6.555479 6.819606 6.309416 7.043490 38 H 10.066342 8.347881 8.559973 8.273914 8.859050 39 H 8.576035 7.290291 6.944100 7.072392 7.207149 40 H 6.800523 5.141274 4.625530 4.606922 4.781917 41 H 3.958453 3.814231 2.720998 3.861318 3.816824 42 H 5.527207 6.124726 5.433032 6.173280 6.065531 43 H 5.046048 5.072062 4.696866 5.094051 5.354548 44 H 2.737166 1.091734 2.187177 2.822341 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037634 4.212890 2.775799 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719885 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760965 2.484479 3.718940 1.401057 26 C 3.860923 6.241454 5.756234 10.303390 6.767302 27 C 4.871779 7.237144 6.558568 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982522 8.552614 12.926353 9.551940 30 C 5.866608 8.207756 7.960501 12.739921 9.094976 31 C 4.524247 6.845507 6.606871 11.496176 7.764935 32 H 6.725867 7.877742 6.987801 8.813979 7.070903 33 H 5.727964 7.630206 7.210911 11.262532 8.065106 34 H 2.456059 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937507 37 H 4.826290 2.740805 2.728040 4.582952 2.161410 38 H 6.864647 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880386 4.631824 2.673887 3.406765 40 H 3.774272 4.029573 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783464 6.917244 42 H 7.638275 10.049649 9.629616 13.945276 10.622946 43 H 6.510043 8.764534 8.659182 13.630701 9.868274 44 H 3.390481 5.145692 5.013297 9.889697 6.133423 45 H 2.544599 3.911657 3.527759 8.134141 4.477007 46 H 2.764363 4.799049 4.188166 8.566974 5.082373 47 H 2.690589 4.481878 4.391374 9.420244 5.574249 48 H 3.434104 5.704706 5.401274 10.236045 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038599 9.082119 9.040804 7.933330 6.720650 27 C 8.709888 9.620526 9.380322 8.159973 7.072476 28 C 10.092780 11.004228 10.740708 9.499043 8.435234 29 C 10.848350 11.859509 11.722820 10.536141 9.391052 30 C 10.325770 11.436397 11.462142 10.369938 9.136580 31 C 8.970663 10.104612 10.190679 9.150110 7.885573 32 H 7.840349 8.285847 8.018287 7.258172 6.753741 33 H 9.088077 10.046854 10.095840 9.184245 8.130626 34 H 5.124162 6.015101 5.859972 4.742188 3.554212 35 H 6.800227 8.070054 8.399888 7.542160 6.167025 36 H 2.929710 4.249392 5.271428 5.282834 4.286888 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265329 9.061310 8.689752 7.417608 6.431401 42 H 11.926123 12.926460 12.761289 11.554249 10.430786 43 H 11.052184 12.215064 12.324290 11.278348 10.012397 44 H 7.098556 8.256941 8.569981 7.791032 6.554301 45 H 5.418181 6.521674 6.823479 6.103188 4.910181 46 H 6.438661 7.423647 7.301243 6.143058 4.914288 47 H 6.771792 7.924894 8.077509 7.111236 5.801517 48 H 7.828307 8.929711 8.929464 7.816218 6.535084 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645094 6.483813 7.257121 7.265016 33 H 3.118535 3.594324 4.004605 4.031078 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295127 8.312988 9.599297 10.021858 9.202087 37 H 8.338129 9.150182 10.519386 11.160743 10.513838 38 H 10.060628 10.644262 12.029929 12.855623 12.386485 39 H 8.159284 8.201729 9.487566 10.617630 10.592948 40 H 5.900344 6.136320 7.476994 8.482173 8.319598 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320378 3.653670 4.738861 5.444908 5.226989 47 H 4.006636 4.726723 5.642015 5.964145 5.410571 48 H 2.663787 3.188632 3.929215 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937917 4.899517 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842287 8.677259 8.559002 5.246696 5.201356 37 H 9.136160 8.297866 9.273488 5.652419 6.812383 38 H 11.039082 9.039963 10.892936 7.038715 8.940027 39 H 9.449532 7.313907 9.450676 5.027423 8.081433 40 H 7.127303 6.394652 7.532538 2.767122 5.623237 41 H 3.368335 5.285887 4.134758 3.165038 4.518034 42 H 3.389608 8.044762 4.798041 6.928784 6.055453 43 H 2.134963 8.059008 4.132739 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799995 2.544909 3.017901 46 H 4.248062 7.374729 6.209546 2.666755 3.061480 47 H 4.429976 8.567315 6.828813 3.905824 2.517678 48 H 3.069204 7.874697 5.717749 3.760574 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310169 0.000000 38 H 4.711480 2.459584 0.000000 39 H 6.297337 4.956762 4.300709 0.000000 40 H 4.757459 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816707 10.106700 7.357352 5.450522 42 H 11.084968 12.244088 13.927739 11.594679 9.501886 43 H 9.709103 11.156546 13.133667 11.554024 9.237534 44 H 6.037526 7.109322 9.066288 8.305735 6.107541 45 H 4.817803 5.517100 7.341637 6.676273 4.594706 46 H 5.810672 6.875699 8.450144 6.369306 4.032635 47 H 5.372551 6.960238 8.855914 7.529326 5.142424 48 H 6.701206 8.108445 9.920199 8.081963 5.695511 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492820 6.401565 6.062545 4.763050 4.394182 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550839 5.138576 4.553025 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435735350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2282 199. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000116 -0.000001147 -0.000000877 2 9 -0.000000045 -0.000000334 -0.000000237 3 9 0.000001036 0.000001380 0.000000596 4 8 0.000000256 0.000000367 0.000000151 5 7 -0.000000697 0.000000368 0.000000488 6 7 -0.000000801 0.000000392 0.000000819 7 7 -0.000001110 0.000000845 0.000001076 8 7 0.000000092 -0.000000415 -0.000000286 9 7 -0.000000206 0.000000076 0.000000232 10 6 -0.000001000 0.000000764 0.000001115 11 6 -0.000000787 0.000000548 0.000000756 12 6 -0.000000535 -0.000000115 0.000000159 13 6 0.000000114 0.000000081 0.000000002 14 6 0.000000319 -0.000000354 -0.000000409 15 6 0.000000893 -0.000000225 -0.000000602 16 6 0.000000061 -0.000000554 -0.000000540 17 6 -0.000000147 -0.000001121 -0.000000788 18 6 -0.000000091 -0.000000704 -0.000000425 19 6 -0.000000229 -0.000000021 0.000000078 20 6 -0.000000128 -0.000000504 -0.000000414 21 6 -0.000000436 -0.000000765 -0.000000450 22 6 -0.000000472 -0.000000613 -0.000000244 23 6 -0.000000202 -0.000000183 -0.000000101 24 6 0.000000076 0.000000089 -0.000000045 25 6 0.000000116 -0.000000093 -0.000000079 26 6 0.000000308 0.000000297 0.000000092 27 6 0.000000585 0.000000744 0.000000306 28 6 0.000000750 0.000000962 0.000000400 29 6 0.000000678 0.000000749 0.000000273 30 6 0.000000395 0.000000313 0.000000057 31 6 0.000000205 0.000000097 -0.000000014 32 1 -0.000001130 0.000000987 0.000001329 33 1 -0.000000709 0.000000425 0.000000744 34 1 0.000000183 0.000000194 0.000000078 35 1 0.000000184 -0.000000574 -0.000000535 36 1 -0.000000391 -0.000001405 -0.000000917 37 1 -0.000000665 -0.000001098 -0.000000550 38 1 -0.000000699 -0.000000820 -0.000000309 39 1 0.000000309 0.000000400 0.000000178 40 1 0.000000365 0.000000110 -0.000000066 41 1 0.000000659 0.000000914 0.000000403 42 1 0.000000815 0.000000931 0.000000350 43 1 0.000000310 0.000000133 -0.000000040 44 1 -0.000000602 -0.000000293 0.000000069 45 1 -0.000000623 -0.000000268 0.000000082 46 1 0.000001032 0.000000020 -0.000000470 47 1 0.000001033 -0.000000510 -0.000000887 48 1 0.000001048 -0.000000073 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 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 0.000000083 RMS 0.000000021 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 49 DE= -8.19D-12 DEPred=-1.83D-11 R= 4.47D-01 Trust test= 4.47D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00230 0.00270 0.00318 0.00359 0.00767 Eigenvalues --- 0.00975 0.01046 0.01309 0.01416 0.01632 Eigenvalues --- 0.01804 0.01885 0.02030 0.02062 0.02078 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02192 Eigenvalues --- 0.02201 0.02213 0.02214 0.02235 0.02239 Eigenvalues --- 0.02253 0.02263 0.02273 0.02297 0.02370 Eigenvalues --- 0.02449 0.02493 0.02707 0.03205 0.04400 Eigenvalues --- 0.04750 0.04866 0.05111 0.05388 0.05541 Eigenvalues --- 0.05624 0.05992 0.06320 0.06593 0.07279 Eigenvalues --- 0.07524 0.08319 0.08480 0.09554 0.12616 Eigenvalues --- 0.14995 0.15528 0.15714 0.15920 0.15955 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16012 0.16037 0.16157 0.16654 0.18677 Eigenvalues --- 0.19084 0.19347 0.20663 0.21954 0.22154 Eigenvalues --- 0.22265 0.22982 0.23358 0.23514 0.23802 Eigenvalues --- 0.24109 0.24682 0.24733 0.24941 0.24983 Eigenvalues --- 0.25033 0.25248 0.25755 0.25917 0.26847 Eigenvalues --- 0.27179 0.29014 0.29288 0.30426 0.31445 Eigenvalues --- 0.31922 0.33737 0.34130 0.34391 0.34508 Eigenvalues --- 0.34561 0.34631 0.34711 0.34822 0.35344 Eigenvalues --- 0.35421 0.35454 0.35470 0.35496 0.35537 Eigenvalues --- 0.35668 0.35882 0.35969 0.36272 0.37049 Eigenvalues --- 0.39236 0.40439 0.41064 0.42260 0.42478 Eigenvalues --- 0.43077 0.43939 0.45534 0.45874 0.46664 Eigenvalues --- 0.46826 0.46900 0.47015 0.47287 0.47812 Eigenvalues --- 0.47883 0.48196 0.49242 0.51990 0.52599 Eigenvalues --- 0.53097 0.53917 0.54513 0.56291 0.59514 Eigenvalues --- 0.63965 0.67720 1.26911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.61360536D-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= 2.30000195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 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0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.058281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972145 6.683888 2 9 0 -2.022718 10.800283 2.799956 3 9 0 2.363363 9.401677 -0.057874 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115800 11.188036 5.100697 6 7 0 2.092484 10.915206 5.989032 7 7 0 2.736811 12.567194 4.584382 8 7 0 -0.483742 7.382291 6.488683 9 7 0 3.757605 4.217032 11.984184 10 6 0 3.038564 11.767001 5.638114 11 6 0 1.518607 12.169525 4.271782 12 6 0 -0.113288 10.433297 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333689 4.370285 15 6 0 -1.349778 7.107165 3.450946 16 6 0 -1.467935 7.888966 5.800947 17 6 0 -2.181498 7.280203 8.044548 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977490 4.699677 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110906 6.377414 10.061344 22 6 0 0.818115 5.803924 10.912878 23 6 0 2.015368 5.291658 10.394971 24 6 0 2.267373 5.364761 9.019360 25 6 0 1.329197 5.937568 8.175649 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172047 9.309957 1.960959 28 6 0 1.278450 9.746384 0.649447 29 6 0 0.303699 10.525244 0.045850 30 6 0 -0.815979 10.874530 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979973 11.816138 6.168292 33 1 0 0.898767 12.558108 3.475568 34 1 0 0.937439 8.020064 5.322185 35 1 0 -2.212719 8.960730 4.132439 36 1 0 -2.731542 7.071931 8.950879 37 1 0 -1.022417 6.792074 10.479769 38 1 0 0.628992 5.756741 11.979932 39 1 0 3.195410 4.970035 8.619770 40 1 0 1.519390 5.989282 7.109469 41 1 0 1.954082 8.706427 2.404513 42 1 0 0.422941 10.848264 -0.982149 43 1 0 -1.610940 11.481367 0.373715 44 1 0 -0.936751 11.089833 4.817265 45 1 0 -0.268736 10.108205 6.135431 46 1 0 -0.459626 6.501013 3.633322 47 1 0 -2.235846 6.493272 3.632624 48 1 0 -1.352885 7.413208 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428728 3.910761 5.599853 2.830067 0.000000 6 N 5.889400 5.207523 6.239329 3.088713 1.348142 7 N 7.615164 5.381381 5.631209 4.453849 2.190053 8 N 2.554263 5.259071 7.418985 2.777166 4.355312 9 N 9.345455 12.692571 13.184674 9.037290 10.146744 10 C 7.175848 5.882709 6.204429 4.042419 2.078711 11 C 6.595885 4.072109 5.207737 3.765398 1.346356 12 C 4.081847 3.015544 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714440 3.809955 5.600359 2.946547 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529201 4.990237 5.899965 18 C 2.541608 6.339323 8.787723 4.090027 5.314918 19 C 8.186564 11.574898 12.281271 8.002262 9.145353 20 C 3.981020 7.626404 9.492823 4.770565 6.023317 21 C 4.698409 8.714616 10.847430 6.093158 7.018184 22 C 6.072019 9.942507 11.648564 6.981165 7.928350 23 C 6.761970 10.214467 11.237230 6.787208 7.975327 24 C 6.292199 9.307565 9.934892 5.628985 7.112846 25 C 4.977259 7.986201 8.992244 4.490070 6.088373 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790582 4.731318 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951302 6.957725 6.870823 4.772581 3.120538 33 H 6.798852 3.475841 4.959165 4.242359 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180711 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227509 10.608648 6.054372 6.824094 37 H 4.422725 8.720428 11.371695 6.593299 7.268484 38 H 6.770982 10.804668 12.696550 8.003209 8.778373 39 H 7.117950 9.751455 9.779226 5.816473 7.441249 40 H 4.918265 7.366421 7.982953 3.637321 5.587942 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345499 2.553446 4.506269 5.759951 5.464936 44 H 4.159688 2.309263 6.124346 3.357273 2.074354 45 H 3.480429 3.831555 6.766399 2.732966 2.038050 46 H 4.210522 4.649890 5.477960 2.605013 5.157843 47 H 3.467498 4.391936 6.575052 3.931239 5.952275 48 H 4.608118 3.475543 4.880063 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400918 6.393868 0.000000 9 N 9.142210 11.203762 7.629444 0.000000 10 C 1.320518 1.357098 5.688215 9.888966 0.000000 11 C 2.202635 1.319045 5.642842 11.302053 2.083065 12 C 2.424727 3.598270 3.370556 10.047383 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284465 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913524 3.170735 10.356370 6.764269 16 C 4.676546 6.406695 1.303203 8.889420 5.947622 17 C 5.975392 8.007171 2.305106 7.757364 7.291867 18 C 5.188842 7.325043 1.377267 6.860368 6.489284 19 C 8.204593 10.327961 6.484383 1.161955 9.037718 20 C 5.575139 7.814136 2.460772 5.391484 6.785914 21 C 6.483070 8.741852 3.729971 4.830108 7.650606 22 C 7.210651 9.459021 4.874379 3.508066 8.265097 23 C 7.144406 9.338996 5.086785 2.591488 8.099672 24 C 6.326208 8.471389 4.247751 3.511162 7.281225 25 C 5.490062 7.670105 2.867024 4.833461 6.583563 26 C 4.052579 4.377410 4.430649 11.359819 4.677859 27 C 4.432765 4.465471 5.192093 11.536379 4.800253 28 C 5.526297 5.056432 6.541478 12.852867 5.662835 29 C 6.218781 5.539664 7.211680 13.937247 6.347825 30 C 5.954698 5.464538 6.689222 13.801453 6.255244 31 C 4.940241 4.905888 5.362568 12.578088 5.471466 32 H 2.099149 2.149025 6.299715 9.571858 1.081551 33 H 3.231344 2.146615 6.146485 12.253287 3.143435 34 H 3.187579 4.945552 1.946080 8.173043 4.307445 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842114 8.897589 3.348333 7.711058 8.143231 37 H 6.846133 9.068594 4.070294 5.634068 8.042580 38 H 8.040053 10.272260 5.833901 3.486967 9.063549 39 H 6.594110 8.614609 4.888422 3.493188 7.423855 40 H 5.084146 7.150322 2.517615 5.649188 6.152626 41 H 4.212676 4.502224 4.937284 10.732077 4.582510 42 H 7.168628 6.268571 8.285432 14.940516 7.177287 43 H 6.750384 6.149121 7.447539 14.710365 7.029466 44 H 3.252660 3.966345 4.092032 10.983492 4.115275 45 H 2.499608 4.181589 2.757104 9.226335 3.733251 46 H 5.616737 6.922447 2.988364 9.630083 6.632282 47 H 6.621223 7.907319 3.466598 10.528594 7.723575 48 H 6.082930 6.931983 4.178292 11.320456 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199306 4.781302 4.814825 3.912039 4.671497 18 C 6.650004 4.379665 4.270399 3.668768 4.344783 19 C 10.340029 8.969274 8.934653 8.918502 9.256062 20 C 7.357550 5.361035 5.284903 4.931625 5.474771 21 C 8.350023 6.404391 6.529784 6.143829 6.764961 22 C 9.225819 7.485377 7.597306 7.341605 7.879000 23 C 9.222000 7.678031 7.633459 7.540951 7.927154 24 C 8.330964 6.832303 6.601562 6.595640 6.864910 25 C 7.356177 5.632198 5.345047 5.233726 5.555870 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692850 3.577505 2.531399 3.620878 3.664964 28 C 4.364699 4.718062 3.806380 4.768735 4.660628 29 C 4.694483 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319622 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120540 5.739805 5.874170 4.948421 5.670959 37 H 8.597260 6.555449 6.819588 6.309410 7.043494 38 H 10.066320 8.347863 8.559962 8.273910 8.859051 39 H 8.576091 7.290323 6.944119 7.072395 7.207135 40 H 6.800579 5.141312 4.625554 4.606926 4.781902 41 H 3.958457 3.814230 2.720998 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065533 43 H 5.046044 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237143 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573416 8.982521 8.552614 12.926356 9.551940 30 C 5.866607 8.207753 7.960500 12.739925 9.094976 31 C 4.524246 6.845504 6.606870 11.496180 7.764935 32 H 6.725870 7.877738 6.987806 8.814008 7.070916 33 H 5.727962 7.630196 7.210910 11.262547 8.065110 34 H 2.456059 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826286 2.740809 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510041 8.764531 8.659181 13.630705 9.868274 44 H 3.390477 5.145680 5.013292 9.889703 6.133422 45 H 2.544598 3.911647 3.527756 8.134147 4.477007 46 H 2.764362 4.799052 4.188164 8.566965 5.082368 47 H 2.690590 4.481885 4.391374 9.420236 5.574247 48 H 3.434104 5.704710 5.401273 10.236038 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038590 9.082112 9.040806 7.933341 6.720662 27 C 8.709880 9.620520 9.380325 8.159984 7.072488 28 C 10.092772 11.004222 10.740711 9.499054 8.435245 29 C 10.848342 11.859503 11.722822 10.536152 9.391063 30 C 10.325762 11.436391 11.462144 10.369948 9.136590 31 C 8.970655 10.104606 10.190681 9.150121 7.885584 32 H 7.840335 8.285841 8.018312 7.258226 6.753790 33 H 9.088061 10.046844 10.095852 9.184277 8.130656 34 H 5.124154 6.015095 5.859974 4.742200 3.554226 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929713 4.249394 5.271426 5.282828 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265321 9.061304 8.689754 7.417620 6.431413 42 H 11.926115 12.926454 12.761291 11.554260 10.430796 43 H 11.052176 12.215058 12.324293 11.278358 10.012407 44 H 7.098540 8.256930 8.569985 7.791050 6.554319 45 H 5.418164 6.521662 6.823484 6.103209 4.910203 46 H 6.438660 7.423644 7.301235 6.143045 4.914274 47 H 6.771797 7.924897 8.077502 7.111220 5.801502 48 H 7.828307 8.929709 8.929458 7.816209 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645090 6.483808 7.257114 7.265010 33 H 3.118538 3.594330 4.004611 4.031081 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338112 9.150166 10.519370 11.160726 10.513822 38 H 10.060617 10.644251 12.029918 12.855612 12.386474 39 H 8.159303 8.201749 9.487585 10.617648 10.592966 40 H 5.900365 6.136342 7.477015 8.482192 8.319616 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653673 4.738865 5.444912 5.226993 47 H 4.006636 4.726723 5.642016 5.964146 5.410572 48 H 2.663788 3.188632 3.929215 4.240287 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937924 4.899523 0.000000 35 H 2.823114 7.116704 4.801453 3.496261 0.000000 36 H 7.842283 8.677253 8.558989 5.246694 5.201356 37 H 9.136142 8.297828 9.273452 5.652404 6.812377 38 H 11.039071 9.039941 10.892914 7.038705 8.940024 39 H 9.449549 7.313987 9.450726 5.027442 8.081438 40 H 7.127322 6.394727 7.532588 2.767152 5.623242 41 H 3.368335 5.285884 4.134766 3.165038 4.518033 42 H 3.389608 8.044754 4.798043 6.928784 6.055451 43 H 2.134963 8.059002 4.132735 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017905 46 H 4.248065 7.374732 6.209550 2.666751 3.061480 47 H 4.429977 8.567317 6.828814 3.905822 2.517677 48 H 3.069206 7.874696 5.717751 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310180 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297330 4.956762 4.300709 0.000000 40 H 4.757451 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816692 10.106689 7.357373 5.450546 42 H 11.084967 12.244072 13.927728 11.594697 9.501905 43 H 9.709099 11.156530 13.133656 11.554041 9.237551 44 H 6.037513 7.109291 9.066268 8.305764 6.107573 45 H 4.817792 5.517067 7.341617 6.676304 4.594744 46 H 5.810676 6.875702 8.450144 6.369289 4.032614 47 H 5.372560 6.960251 8.855921 7.529304 5.142399 48 H 6.701211 8.108446 9.920198 8.081950 5.695498 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062548 4.763049 4.394181 47 H 4.895080 6.879769 5.991000 4.921320 4.816774 48 H 3.550838 5.138578 4.553028 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434100245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000009 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3061 2961. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000180 -0.000001163 -0.000000810 2 9 -0.000000062 -0.000000323 -0.000000222 3 9 0.000001029 0.000001374 0.000000600 4 8 0.000000295 0.000000376 0.000000148 5 7 -0.000000703 0.000000228 0.000000660 6 7 -0.000000891 0.000000519 0.000000673 7 7 -0.000000870 0.000000869 0.000001129 8 7 0.000000062 -0.000000374 -0.000000374 9 7 -0.000000297 0.000000143 0.000000150 10 6 -0.000001037 0.000000754 0.000001107 11 6 -0.000000883 0.000000442 0.000000811 12 6 -0.000000428 -0.000000039 0.000000149 13 6 0.000000064 0.000000037 0.000000011 14 6 0.000000338 -0.000000329 -0.000000461 15 6 0.000000880 -0.000000214 -0.000000588 16 6 0.000000212 -0.000000633 -0.000000439 17 6 -0.000000234 -0.000001128 -0.000000760 18 6 -0.000000090 -0.000000653 -0.000000537 19 6 -0.000000022 -0.000000157 0.000000257 20 6 -0.000000172 -0.000000507 -0.000000330 21 6 -0.000000434 -0.000000799 -0.000000414 22 6 -0.000000626 -0.000000566 -0.000000257 23 6 -0.000000234 -0.000000165 -0.000000077 24 6 0.000000152 0.000000092 -0.000000087 25 6 0.000000088 -0.000000031 -0.000000178 26 6 0.000000311 0.000000290 0.000000099 27 6 0.000000587 0.000000731 0.000000321 28 6 0.000000759 0.000000967 0.000000372 29 6 0.000000685 0.000000742 0.000000272 30 6 0.000000387 0.000000315 0.000000077 31 6 0.000000213 0.000000109 -0.000000051 32 1 -0.000001143 0.000000991 0.000001309 33 1 -0.000000754 0.000000479 0.000000662 34 1 0.000000177 0.000000187 0.000000080 35 1 0.000000169 -0.000000559 -0.000000536 36 1 -0.000000400 -0.000001393 -0.000000935 37 1 -0.000000653 -0.000001151 -0.000000559 38 1 -0.000000702 -0.000000858 -0.000000300 39 1 0.000000373 0.000000416 0.000000168 40 1 0.000000396 0.000000135 -0.000000070 41 1 0.000000660 0.000000907 0.000000407 42 1 0.000000815 0.000000933 0.000000345 43 1 0.000000309 0.000000138 -0.000000040 44 1 -0.000000632 -0.000000284 0.000000067 45 1 -0.000000630 -0.000000286 0.000000058 46 1 0.000001037 0.000000025 -0.000000465 47 1 0.000001032 -0.000000513 -0.000000885 48 1 0.000001046 -0.000000072 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000214 RMS 0.000000042 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 50 DE= 3.23D-11 DEPred=-4.06D-12 R=-7.96D+00 Trust test=-7.96D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00200 0.00239 0.00321 0.00347 0.00767 Eigenvalues --- 0.00969 0.01072 0.01295 0.01449 0.01632 Eigenvalues --- 0.01804 0.01886 0.02035 0.02062 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02203 0.02212 0.02215 0.02236 0.02241 Eigenvalues --- 0.02252 0.02263 0.02273 0.02298 0.02373 Eigenvalues --- 0.02444 0.02492 0.02706 0.03205 0.04386 Eigenvalues --- 0.04759 0.04785 0.05121 0.05417 0.05547 Eigenvalues --- 0.05625 0.05995 0.06349 0.06631 0.07318 Eigenvalues --- 0.07557 0.08341 0.08489 0.09560 0.12647 Eigenvalues --- 0.15250 0.15527 0.15766 0.15927 0.15963 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16013 0.16046 0.16177 0.16716 0.18711 Eigenvalues --- 0.19086 0.19361 0.20581 0.21930 0.22110 Eigenvalues --- 0.22244 0.22971 0.23398 0.23531 0.23816 Eigenvalues --- 0.24110 0.24674 0.24741 0.24941 0.24983 Eigenvalues --- 0.25039 0.25255 0.25783 0.25957 0.26851 Eigenvalues --- 0.27345 0.29037 0.29319 0.30434 0.31429 Eigenvalues --- 0.32003 0.33743 0.34114 0.34418 0.34511 Eigenvalues --- 0.34567 0.34674 0.34708 0.34825 0.35342 Eigenvalues --- 0.35421 0.35454 0.35482 0.35496 0.35537 Eigenvalues --- 0.35667 0.35897 0.35968 0.36276 0.37095 Eigenvalues --- 0.39249 0.40515 0.41284 0.42265 0.42505 Eigenvalues --- 0.43073 0.43966 0.45532 0.45906 0.46536 Eigenvalues --- 0.46832 0.46911 0.47057 0.47291 0.47824 Eigenvalues --- 0.47884 0.48206 0.49355 0.52002 0.52530 Eigenvalues --- 0.53236 0.53922 0.54508 0.56309 0.59547 Eigenvalues --- 0.64022 0.67819 1.26959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.51390655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99719286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54425 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87901 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24681 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D2 3.11795 -0.00000 0.00000 -0.00001 -0.00001 3.11794 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D4 -3.11004 0.00000 0.00000 -0.00001 -0.00001 -3.11005 D5 1.22780 0.00000 0.00000 -0.00001 -0.00001 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00001 -0.00001 -0.88148 D7 -2.97792 0.00000 0.00000 -0.00001 -0.00001 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 -0.00000 -0.00000 0.04571 D14 -1.58682 0.00000 0.00000 -0.00001 -0.00001 -1.58683 D15 2.55026 0.00000 0.00000 -0.00002 -0.00002 2.55025 D16 0.50799 -0.00000 0.00000 -0.00002 -0.00002 0.50797 D17 1.50695 -0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00001 -0.00001 -0.63917 D19 -2.68143 -0.00000 0.00000 -0.00002 -0.00002 -2.68145 D20 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00701 D27 -3.12471 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01282 0.00000 0.00000 0.00000 0.00000 0.01282 D29 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89636 -0.00000 0.00000 -0.00001 -0.00001 0.89635 D31 3.01551 -0.00000 0.00000 -0.00001 -0.00001 3.01551 D32 -1.15455 -0.00000 0.00000 -0.00001 -0.00001 -1.15456 D33 3.02986 -0.00000 0.00000 -0.00000 -0.00000 3.02986 D34 -1.13416 -0.00000 0.00000 -0.00000 -0.00000 -1.13417 D35 0.97896 -0.00000 0.00000 -0.00000 -0.00000 0.97895 D36 -1.16442 -0.00000 0.00000 -0.00000 -0.00000 -1.16443 D37 0.95474 0.00000 0.00000 -0.00000 -0.00000 0.95473 D38 3.06786 -0.00000 0.00000 -0.00000 -0.00000 3.06785 D39 -1.04156 0.00000 0.00000 -0.00001 -0.00001 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00001 -0.00001 1.08681 D41 -3.13241 0.00000 0.00000 -0.00001 -0.00001 -3.13242 D42 3.12619 0.00000 0.00000 -0.00001 -0.00001 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00001 -0.00001 -1.02863 D44 1.03534 0.00000 0.00000 -0.00001 -0.00001 1.03533 D45 1.02089 -0.00000 0.00000 -0.00001 -0.00001 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13393 D47 -1.06997 0.00000 0.00000 -0.00001 -0.00001 -1.06997 D48 -0.02020 0.00000 0.00000 0.00000 0.00000 -0.02019 D49 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D50 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 D51 -1.06029 -0.00000 0.00000 0.00000 0.00000 -1.06029 D52 -2.11725 0.00000 0.00000 0.00000 0.00000 -2.11725 D53 1.04342 0.00000 0.00000 0.00000 0.00000 1.04342 D54 1.00218 0.00000 0.00000 -0.00000 -0.00000 1.00218 D55 3.09864 0.00000 0.00000 -0.00000 -0.00000 3.09864 D56 -1.09100 0.00000 0.00000 -0.00000 -0.00000 -1.09101 D57 -1.13589 -0.00000 0.00000 -0.00001 -0.00001 -1.13589 D58 0.96057 -0.00000 0.00000 -0.00001 -0.00001 0.96056 D59 3.05411 -0.00000 0.00000 -0.00001 -0.00001 3.05411 D60 3.08133 0.00000 0.00000 -0.00000 -0.00000 3.08133 D61 -1.10540 0.00000 0.00000 -0.00000 -0.00000 -1.10540 D62 0.98814 0.00000 0.00000 -0.00000 -0.00000 0.98814 D63 2.35878 0.00000 0.00000 0.00004 0.00004 2.35882 D64 -0.80881 0.00000 0.00000 0.00003 0.00003 -0.80878 D65 -1.77704 0.00000 0.00000 0.00004 0.00004 -1.77700 D66 1.33855 0.00000 0.00000 0.00003 0.00003 1.33858 D67 0.29797 0.00000 0.00000 0.00004 0.00004 0.29801 D68 -2.86962 0.00000 0.00000 0.00003 0.00003 -2.86959 D69 -0.01263 -0.00000 0.00000 -0.00000 -0.00000 -0.01263 D70 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10205 0.00000 0.00000 0.00001 0.00001 3.10206 D72 -0.02270 0.00000 0.00000 0.00001 0.00001 -0.02270 D73 2.87204 0.00000 0.00000 0.00008 0.00008 2.87212 D74 -0.27222 0.00000 0.00000 0.00008 0.00008 -0.27215 D75 -0.28724 0.00000 0.00000 0.00008 0.00008 -0.28717 D76 2.85167 0.00000 0.00000 0.00008 0.00008 2.85175 D77 3.12732 -0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00001 0.00001 -0.03456 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00001 0.00001 3.10968 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D82 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 0.00000 0.00000 0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13621 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000435 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.688141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961304 7.972115 6.683882 2 9 0 -2.022708 10.800310 2.799970 3 9 0 2.363330 9.401640 -0.057895 4 8 0 1.083660 8.433635 4.451393 5 7 0 1.115832 11.188017 5.100694 6 7 0 2.092505 10.915178 5.989037 7 7 0 2.736872 12.567138 4.584373 8 7 0 -0.483747 7.382309 6.488692 9 7 0 3.757630 4.217096 11.984195 10 6 0 3.038604 11.766952 5.638116 11 6 0 1.518661 12.169490 4.271770 12 6 0 -0.113269 10.433300 5.104930 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348442 8.333706 4.370292 15 6 0 -1.349815 7.107186 3.450946 16 6 0 -1.467943 7.888974 5.800952 17 6 0 -2.181516 7.280168 8.044539 18 6 0 -0.860950 7.037295 7.767577 19 6 0 2.977507 4.699727 11.271022 20 6 0 0.126029 6.446918 8.681547 21 6 0 -0.110962 6.377315 10.061334 22 6 0 0.818065 5.803838 10.912869 23 6 0 2.015377 5.291692 10.394979 24 6 0 2.267432 5.364899 9.019382 25 6 0 1.329248 5.937690 8.175669 26 6 0 0.054290 9.652224 2.721910 27 6 0 1.172029 9.309939 1.960947 28 6 0 1.278427 9.746363 0.649435 29 6 0 0.303682 10.525237 0.045845 30 6 0 -0.815984 10.874540 0.793112 31 6 0 -0.919922 10.436978 2.102820 32 1 0 3.980010 11.816076 6.168299 33 1 0 0.898833 12.558075 3.475549 34 1 0 0.937430 8.020059 5.322181 35 1 0 -2.212724 8.960759 4.132456 36 1 0 -2.731567 7.071881 8.950862 37 1 0 -1.022521 6.791877 10.479750 38 1 0 0.628902 5.756573 11.979913 39 1 0 3.195513 4.970265 8.619803 40 1 0 1.519481 5.989481 7.109501 41 1 0 1.954058 8.706397 2.404496 42 1 0 0.422921 10.848255 -0.982155 43 1 0 -1.610940 11.481387 0.373724 44 1 0 -0.936723 11.089849 4.817269 45 1 0 -0.268719 10.108208 6.135431 46 1 0 -0.459666 6.501023 3.633308 47 1 0 -2.235887 6.493303 3.632631 48 1 0 -1.352931 7.413235 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895347 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643139 4.240032 4.786258 0.000000 5 N 5.428770 3.910765 5.599860 2.830061 0.000000 6 N 5.889433 5.207526 6.239354 3.088717 1.348141 7 N 7.615208 5.381392 5.631213 4.453835 2.190053 8 N 2.554263 5.259068 7.418985 2.777163 4.355295 9 N 9.345457 12.692557 13.184669 9.037279 10.146695 10 C 7.175884 5.882716 6.204453 4.042415 2.078711 11 C 6.595933 4.072119 5.207731 3.765382 1.346357 12 C 4.081890 3.015542 5.818301 2.420415 1.442326 13 C 4.030200 2.884441 4.876901 1.399903 2.493155 14 C 2.843373 3.000781 5.875931 2.435504 3.840993 15 C 3.714415 3.809951 5.600350 2.946551 5.045222 16 C 1.736837 4.217765 7.161906 2.937456 4.248522 17 C 1.714132 6.318396 9.529203 4.990246 5.900001 18 C 2.541608 6.339329 8.787726 4.090031 5.314925 19 C 8.186566 11.574887 12.281269 8.002254 9.145309 20 C 3.981020 7.626404 9.492825 4.770566 6.023307 21 C 4.698406 8.714647 10.847463 6.093193 7.018249 22 C 6.072018 9.942528 11.648592 6.981192 7.928394 23 C 6.761972 10.214459 11.237229 6.787202 7.975292 24 C 6.292204 9.307529 9.934859 5.628942 7.112735 25 C 4.977264 7.986165 8.992211 4.490021 6.088264 26 C 5.254883 2.374471 3.622399 2.352801 3.023928 27 C 6.417190 3.623743 2.345918 2.641598 3.659009 28 C 7.585369 4.078370 1.340210 4.026919 4.681721 29 C 7.825734 3.615655 2.348485 4.938828 5.162399 30 C 6.908519 2.342898 3.605785 4.790582 4.731325 31 C 5.588284 1.354314 4.064524 3.680152 3.700758 32 H 7.951334 6.957733 6.870855 4.772580 3.120537 33 H 6.798903 3.475852 4.959139 4.242338 2.136643 34 H 4.129971 4.780561 5.734734 0.975038 3.180698 35 H 2.836822 2.279380 6.220425 3.353465 4.120370 36 H 2.449980 7.227527 10.608650 6.054383 6.824137 37 H 4.422721 8.720489 11.371755 6.593364 7.268620 38 H 6.770978 10.804706 12.696596 8.003254 8.778458 39 H 7.117956 9.751396 9.779164 5.816399 7.441078 40 H 4.918274 7.366358 7.982886 3.637219 5.587755 41 H 6.558437 4.511712 2.591184 2.240933 3.759062 42 H 8.859643 4.504206 2.590779 5.982508 6.131608 43 H 7.345513 2.553446 4.506269 5.759952 5.464943 44 H 4.159740 2.309262 6.124347 3.357273 2.074356 45 H 3.480475 3.831551 6.766402 2.732966 2.038050 46 H 4.210499 4.649884 5.477943 2.605016 5.157841 47 H 3.467456 4.391934 6.575044 3.931240 5.952274 48 H 4.608093 3.475533 4.880058 3.343440 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400897 6.393846 0.000000 9 N 9.142147 11.203683 7.629444 0.000000 10 C 1.320518 1.357098 5.688192 9.888885 0.000000 11 C 2.202635 1.319045 5.642825 11.301993 2.083066 12 C 2.424725 3.598270 3.370548 10.047355 3.463700 13 C 3.299935 4.399369 2.972977 10.018949 4.284466 14 C 4.596135 5.887068 2.477997 10.049376 5.713206 15 C 5.726455 6.913519 3.170752 10.356397 6.764270 16 C 4.676546 6.406696 1.303203 8.889421 5.947621 17 C 5.975420 8.007206 2.305106 7.757368 7.291896 18 C 5.188842 7.325045 1.377267 6.860370 6.489282 19 C 8.204537 10.327892 6.484382 1.161955 9.037645 20 C 5.575122 7.814118 2.460772 5.391486 6.785892 21 C 6.483137 8.741921 3.729980 4.830108 7.650674 22 C 7.210695 9.459065 4.874386 3.508067 8.265140 23 C 7.144359 9.338941 5.086785 2.591488 8.099613 24 C 6.326072 8.471242 4.247744 3.511161 7.281068 25 C 5.489929 7.669968 2.867014 4.833461 6.583417 26 C 4.052591 4.377412 4.430648 11.359809 4.677869 27 C 4.432784 4.465472 5.192092 11.536371 4.800269 28 C 5.526319 5.056439 6.541477 12.852860 5.662856 29 C 6.218800 5.539675 7.211679 13.937238 6.347846 30 C 5.954712 5.464552 6.689221 13.801443 6.255262 31 C 4.940251 4.905898 5.362567 12.578076 5.471479 32 H 2.099149 2.149025 6.299688 9.571760 1.081551 33 H 3.231344 2.146615 6.146471 12.253232 3.143436 34 H 3.187571 4.945532 1.946077 8.173034 4.307430 35 H 5.079532 6.140741 3.321552 10.945194 6.141512 36 H 6.842150 8.897635 3.348334 7.711069 8.143270 37 H 6.846277 9.068746 4.070311 5.634066 8.042732 38 H 8.040145 10.272358 5.833911 3.486969 9.063647 39 H 6.593902 8.614379 4.888410 3.493189 7.423613 40 H 5.083924 7.150097 2.517597 5.649186 6.152388 41 H 4.212697 4.502220 4.937282 10.732070 4.582525 42 H 7.168647 6.268585 8.285431 14.940508 7.177310 43 H 6.750396 6.149137 7.447539 14.710354 7.029483 44 H 3.252657 3.966349 4.092028 10.983465 4.115275 45 H 2.499602 4.181590 2.757092 9.226307 3.733247 46 H 5.616743 6.922437 2.988387 9.630120 6.632281 47 H 6.621224 7.907314 3.466613 10.528626 7.723574 48 H 6.082939 6.931981 4.178307 11.320485 6.979504 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368274 1.552634 0.000000 14 C 4.789909 2.544335 1.564404 0.000000 15 C 5.876124 3.915067 2.558298 1.532824 0.000000 16 C 5.438844 2.965330 2.520205 1.502949 2.479451 17 C 7.199345 4.781338 4.814839 3.912039 4.671483 18 C 6.650011 4.379677 4.270405 3.668770 4.344788 19 C 10.339977 8.969250 8.934643 8.918504 9.256088 20 C 7.357539 5.361035 5.284903 4.931628 5.474784 21 C 8.350090 6.404448 6.529819 6.143841 6.764961 22 C 9.225863 7.485417 7.597331 7.341615 7.879005 23 C 9.221958 7.678013 7.633452 7.540953 7.927177 24 C 8.330843 6.832230 6.601521 6.595635 6.864949 25 C 7.356062 5.632123 5.345003 5.233719 5.555908 26 C 3.298951 2.513352 1.523504 2.534425 2.996702 27 C 3.692843 3.577507 2.531400 3.620876 3.664957 28 C 4.364696 4.718065 3.806381 4.768733 4.660619 29 C 4.694485 5.077070 4.349244 5.121832 5.100180 30 C 4.385034 4.390930 3.847891 4.419905 4.641337 31 C 3.694947 3.108596 2.562016 3.122309 3.617978 32 H 3.127292 4.449467 5.211950 6.614539 7.613455 33 H 1.081274 2.862499 3.565357 4.867864 5.896542 34 H 4.319603 2.641004 1.922196 2.495932 3.092951 35 H 4.923272 2.742589 2.168245 1.093959 2.155181 36 H 8.120589 5.739845 5.874185 4.948420 5.670940 37 H 8.597403 6.555562 6.819655 6.309432 7.043481 38 H 10.066411 8.347933 8.560005 8.273925 8.859049 39 H 8.575900 7.290208 6.944051 7.072383 7.207186 40 H 6.800384 5.141177 4.625468 4.606911 4.781960 41 H 3.958446 3.814234 2.720999 3.861315 3.816819 42 H 5.527209 6.124728 5.433033 6.173279 6.065523 43 H 5.046054 5.072062 4.696867 5.094051 5.354542 44 H 2.737172 1.091733 2.187180 2.822344 4.230731 45 H 3.304064 1.091687 2.177098 2.725872 4.169096 46 H 6.037626 4.212892 2.775798 2.166054 1.092270 47 H 6.835513 4.711343 3.511588 2.172277 1.093154 48 H 5.862115 4.238383 2.824821 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609417 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229538 0.000000 21 C 4.719890 3.028168 2.501874 3.717027 1.401721 22 C 5.975393 4.405038 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539159 4.940821 3.761742 2.452864 2.422913 25 C 4.155848 3.760971 2.484480 3.718941 1.401057 26 C 3.860925 6.241463 5.756238 10.303385 6.767304 27 C 4.871779 7.237149 6.558572 10.544728 7.379530 28 C 6.126220 8.528827 7.911001 11.881646 8.759519 29 C 6.573416 8.982527 8.552617 12.926349 9.551942 30 C 5.866610 8.207763 7.960504 12.739917 9.094978 31 C 4.524249 6.845516 6.606875 11.496170 7.764936 32 H 6.725866 7.877763 6.987800 8.813922 7.070887 33 H 5.727969 7.630237 7.210919 11.262500 8.065102 34 H 2.456059 4.205532 3.190605 7.111626 3.797168 35 H 2.118325 4.257905 4.329100 9.800715 5.699420 36 H 3.490891 1.080445 2.213722 6.603316 2.937510 37 H 4.826300 2.740793 2.728042 4.582950 2.161411 38 H 6.864652 5.070203 4.647976 2.671216 3.407151 39 H 6.181635 5.880393 4.631825 2.673888 3.406765 40 H 3.774265 4.029584 2.682803 4.594297 2.149950 41 H 4.890214 7.137730 6.282740 9.783463 6.917247 42 H 7.638275 10.049654 9.629618 13.945273 10.622949 43 H 6.510045 8.764542 8.659186 13.630696 9.868275 44 H 3.390490 5.145721 5.013308 9.889681 6.133424 45 H 2.544605 3.911688 3.527769 8.134123 4.477006 46 H 2.764364 4.799040 4.188173 8.567001 5.082389 47 H 2.690586 4.481857 4.391373 9.420266 5.574257 48 H 3.434104 5.704697 5.401278 10.236065 6.523417 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401450 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038624 9.082138 9.040801 7.933304 6.720623 27 C 8.709914 9.620548 9.380321 8.159948 7.072450 28 C 10.092806 11.004250 10.740708 9.499020 8.435211 29 C 10.848373 11.859529 11.722818 10.536118 9.391029 30 C 10.325794 11.436416 11.462139 10.369914 9.136556 31 C 8.970687 10.104630 10.190675 9.150085 7.885548 32 H 7.840402 8.285883 8.018242 7.258050 6.753629 33 H 9.088126 10.046888 10.095816 9.184167 8.130553 34 H 5.124188 6.015121 5.859969 4.742160 3.554178 35 H 6.800234 8.070058 8.399886 7.542152 6.167016 36 H 2.929700 4.249388 5.271435 5.282847 4.286902 37 H 1.085299 2.133441 3.389184 3.872045 3.401359 38 H 2.147944 1.084711 2.156489 3.406308 3.872409 39 H 3.871767 3.406649 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395171 2.144104 1.084245 41 H 8.265355 9.061333 8.689752 7.417583 6.431374 42 H 11.926147 12.926480 12.761288 11.554227 10.430763 43 H 11.052207 12.215081 12.324287 11.278325 10.012374 44 H 7.098597 8.256969 8.569969 7.790983 6.554252 45 H 5.418226 6.521704 6.823465 6.103133 4.910122 46 H 6.438665 7.423656 7.301268 6.143097 4.914326 47 H 6.771778 7.924888 8.077528 7.111277 5.801559 48 H 7.828311 8.929719 8.929482 7.816246 6.535110 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386309 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654302 5.645112 6.483835 7.257141 7.265031 33 H 3.118524 3.594307 4.004590 4.031067 3.601438 34 H 3.194575 3.607869 4.993091 5.875141 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094467 36 H 7.295136 8.312994 9.599302 10.021863 9.202095 37 H 8.338176 9.150229 10.519432 11.160787 10.513883 38 H 10.060660 10.644297 12.029964 12.855656 12.386516 39 H 8.159238 8.201684 9.487523 10.617587 10.592906 40 H 5.900290 6.136266 7.476946 8.482127 8.319552 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962245 4.031721 45 H 3.458956 4.487683 5.711457 6.130629 5.424677 46 H 3.320371 3.653659 4.738850 5.444896 5.226980 47 H 4.006633 4.726717 5.642009 5.964138 5.410567 48 H 2.663784 3.188629 3.929209 4.240277 3.854498 31 32 33 34 35 31 C 0.000000 32 H 6.514551 0.000000 33 H 3.113087 4.158739 0.000000 34 H 4.433457 4.937910 4.899502 0.000000 35 H 2.823116 7.116702 4.801458 3.496260 0.000000 36 H 7.842297 8.677287 8.559041 5.246704 5.201355 37 H 9.136205 8.297982 9.273590 5.652465 6.812398 38 H 11.039113 9.040042 10.893001 7.038746 8.940034 39 H 9.449488 7.313716 9.450552 5.027374 8.081420 40 H 7.127255 6.394472 7.532412 2.767045 5.623223 41 H 3.368335 5.285906 4.134740 3.165040 4.518033 42 H 3.389608 8.044784 4.798031 6.928785 6.055453 43 H 2.134963 8.059022 4.132740 6.554556 4.565499 44 H 2.791909 5.150433 2.706505 3.631941 2.574912 45 H 4.098061 4.579256 3.799999 2.544904 3.017897 46 H 4.248054 7.374733 6.209531 2.666765 3.061480 47 H 4.429973 8.567316 6.828807 3.905829 2.517678 48 H 3.069196 7.874705 5.717738 3.760584 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310138 0.000000 38 H 4.711468 2.459581 0.000000 39 H 6.297354 4.956762 4.300710 0.000000 40 H 4.757479 4.296998 4.956641 2.475662 0.000000 41 H 8.214720 8.816753 10.106736 7.357305 5.450464 42 H 11.084972 12.244132 13.927772 11.594638 9.501843 43 H 9.709111 11.156590 13.133697 11.553983 9.237492 44 H 6.037559 7.109403 9.066337 8.305658 6.107456 45 H 4.817838 5.517190 7.341691 6.676187 4.594604 46 H 5.810661 6.875694 8.450147 6.369355 4.032693 47 H 5.372525 6.960204 8.855896 7.529384 5.142494 48 H 6.701192 8.108441 9.920201 8.081998 5.695548 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456336 5.961570 4.511426 0.000000 45 H 4.563517 7.189301 6.073256 1.774091 0.000000 46 H 3.492809 6.401553 6.062536 4.763052 4.394185 47 H 4.895073 6.879762 5.990995 4.921324 4.816773 48 H 3.550838 5.138568 4.553016 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312742 0.0724253 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434628990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000038 -0.000023 0.000032 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2139 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2813 2691. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 5 cycles NFock= 5 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 -0.000000299 -0.000001311 -0.000001066 2 9 0.000000016 -0.000000404 -0.000000336 3 9 0.000001245 0.000001317 0.000000416 4 8 0.000000578 0.000000242 -0.000000200 5 7 -0.000001013 0.000000744 0.000000419 6 7 -0.000000532 0.000000458 0.000000798 7 7 -0.000000855 0.000001033 0.000001278 8 7 -0.000000288 -0.000000340 -0.000000396 9 7 -0.000000552 0.000000227 0.000000043 10 6 -0.000001062 0.000000633 0.000001002 11 6 -0.000000990 -0.000000094 0.000001085 12 6 -0.000000389 -0.000000800 -0.000000131 13 6 -0.000000201 0.000000942 0.000000060 14 6 0.000000425 -0.000000572 -0.000000378 15 6 0.000000900 -0.000000119 -0.000000345 16 6 0.000000329 -0.000000412 -0.000000432 17 6 -0.000000344 -0.000000752 -0.000000888 18 6 0.000000088 -0.000000943 -0.000000545 19 6 0.000000225 -0.000000185 0.000000194 20 6 0.000000014 -0.000000605 -0.000000061 21 6 -0.000000424 -0.000000754 -0.000000700 22 6 0.000000029 -0.000000808 -0.000000539 23 6 -0.000000599 -0.000000045 0.000000102 24 6 -0.000000075 0.000000092 0.000000211 25 6 0.000000128 -0.000000136 -0.000000093 26 6 0.000000387 0.000000047 0.000000134 27 6 0.000000736 0.000000640 0.000000309 28 6 0.000000284 0.000001116 0.000000844 29 6 0.000000905 0.000000686 -0.000000033 30 6 0.000000460 0.000000249 0.000000184 31 6 -0.000000024 0.000000381 0.000000134 32 1 -0.000001110 0.000001065 0.000001278 33 1 -0.000000725 0.000000549 0.000000614 34 1 0.000000100 0.000000130 0.000000352 35 1 0.000000045 -0.000000468 -0.000000567 36 1 -0.000000239 -0.000001430 -0.000000909 37 1 -0.000000668 -0.000001015 -0.000000580 38 1 -0.000000641 -0.000000821 -0.000000322 39 1 0.000000302 0.000000378 0.000000240 40 1 0.000000316 0.000000135 -0.000000088 41 1 0.000000669 0.000000971 0.000000408 42 1 0.000000791 0.000000917 0.000000420 43 1 0.000000263 0.000000138 -0.000000022 44 1 -0.000000658 -0.000000204 -0.000000109 45 1 -0.000000633 -0.000000194 0.000000231 46 1 0.000001021 0.000000024 -0.000000533 47 1 0.000000981 -0.000000590 -0.000000921 48 1 0.000001088 -0.000000113 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 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 0.000000525 RMS 0.000000118 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 51 DE= -3.18D-12 DEPred=-3.69D-11 R= 8.63D-02 Trust test= 8.63D-02 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00218 0.00251 0.00319 0.00358 0.00766 Eigenvalues --- 0.00976 0.01047 0.01308 0.01413 0.01631 Eigenvalues --- 0.01805 0.01885 0.02031 0.02063 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02186 0.02193 Eigenvalues --- 0.02202 0.02213 0.02215 0.02236 0.02240 Eigenvalues --- 0.02254 0.02263 0.02274 0.02297 0.02370 Eigenvalues --- 0.02451 0.02493 0.02709 0.03208 0.04399 Eigenvalues --- 0.04750 0.04864 0.05116 0.05406 0.05541 Eigenvalues --- 0.05625 0.05996 0.06332 0.06595 0.07303 Eigenvalues --- 0.07541 0.08324 0.08490 0.09557 0.12632 Eigenvalues --- 0.15041 0.15523 0.15755 0.15920 0.15950 Eigenvalues --- 0.15997 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16013 0.16050 0.16167 0.16663 0.18692 Eigenvalues --- 0.19085 0.19348 0.20717 0.21944 0.22123 Eigenvalues --- 0.22252 0.22984 0.23363 0.23531 0.23797 Eigenvalues --- 0.24109 0.24685 0.24716 0.24938 0.24989 Eigenvalues --- 0.25024 0.25245 0.25736 0.25916 0.26808 Eigenvalues --- 0.27237 0.29036 0.29304 0.30428 0.31441 Eigenvalues --- 0.31898 0.33750 0.34129 0.34415 0.34508 Eigenvalues --- 0.34550 0.34606 0.34712 0.34822 0.35343 Eigenvalues --- 0.35421 0.35454 0.35478 0.35496 0.35540 Eigenvalues --- 0.35667 0.35905 0.35968 0.36277 0.37057 Eigenvalues --- 0.39286 0.40434 0.41173 0.42323 0.42514 Eigenvalues --- 0.43055 0.43931 0.45531 0.45872 0.46671 Eigenvalues --- 0.46845 0.46900 0.47064 0.47283 0.47791 Eigenvalues --- 0.47883 0.48196 0.49354 0.52025 0.52416 Eigenvalues --- 0.53137 0.53912 0.54512 0.56303 0.59526 Eigenvalues --- 0.63975 0.67762 1.26985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.76486569D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43506 0.56494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54425 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87901 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 -0.00000 0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 -0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 -0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 -0.00000 -0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 -0.00000 0.00000 1.91142 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 -0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 -0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13898 A41 2.16198 -0.00000 -0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 -0.00000 0.00000 0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24681 -0.00000 -0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 -0.00000 0.00000 -0.00000 2.20516 A48 2.11623 0.00000 -0.00000 0.00000 -0.00000 2.11623 A49 2.09257 0.00000 -0.00000 0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 0.00000 2.07438 A51 2.10890 0.00000 -0.00000 0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 -0.00000 -0.00000 -0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A54 2.09132 0.00000 -0.00000 0.00000 0.00000 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D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 0.00000 -0.00412 D124 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.715688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972132 6.683885 2 9 0 -2.022715 10.800294 2.799961 3 9 0 2.363350 9.401661 -0.057881 4 8 0 1.083665 8.433642 4.451397 5 7 0 1.115812 11.188027 5.100698 6 7 0 2.092492 10.915191 5.989036 7 7 0 2.736838 12.567167 4.584380 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757617 4.217061 11.984188 10 6 0 3.038581 11.766975 5.638116 11 6 0 1.518631 12.169509 4.271779 12 6 0 -0.113282 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348436 8.333696 4.370288 15 6 0 -1.349795 7.107174 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181506 7.280189 8.044544 18 6 0 -0.860945 7.037298 7.767576 19 6 0 2.977499 4.699700 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110929 6.377372 10.061339 22 6 0 0.818095 5.803888 10.912874 23 6 0 2.015373 5.291674 10.394974 24 6 0 2.267399 5.364822 9.019368 25 6 0 1.329219 5.937622 8.175657 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278441 9.746375 0.649443 29 6 0 0.303693 10.525241 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102817 32 1 0 3.979989 11.816105 6.168296 33 1 0 0.898797 12.558094 3.475562 34 1 0 0.937434 8.020062 5.322183 35 1 0 -2.212722 8.960743 4.132446 36 1 0 -2.731552 7.071911 8.950872 37 1 0 -1.022461 6.791990 10.479760 38 1 0 0.628955 5.756670 11.979923 39 1 0 3.195455 4.970136 8.619783 40 1 0 1.519429 5.989369 7.109482 41 1 0 1.954072 8.706415 2.404507 42 1 0 0.422934 10.848260 -0.982151 43 1 0 -1.610940 11.481375 0.373718 44 1 0 -0.936740 11.089840 4.817265 45 1 0 -0.268732 10.108207 6.135431 46 1 0 -0.459644 6.501018 3.633317 47 1 0 -2.235864 6.493285 3.632627 48 1 0 -1.352905 7.413219 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428745 3.910764 5.599856 2.830064 0.000000 6 N 5.889413 5.207526 6.239338 3.088713 1.348142 7 N 7.615182 5.381388 5.631208 4.453840 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355303 9 N 9.345456 12.692566 13.184669 9.037285 10.146721 10 C 7.175862 5.882713 6.204437 4.042414 2.078711 11 C 6.595905 4.072115 5.207734 3.765389 1.346356 12 C 4.081865 3.015544 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714429 3.809953 5.600356 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318387 9.529201 4.990240 5.899978 18 C 2.541609 6.339326 8.787723 4.090028 5.314919 19 C 8.186566 11.574893 12.281267 8.002258 9.145332 20 C 3.981020 7.626405 9.492822 4.770564 6.023310 21 C 4.698408 8.714630 10.847442 6.093172 7.018209 22 C 6.072019 9.942516 11.648573 6.981176 7.928366 23 C 6.761972 10.214464 11.237227 6.787205 7.975309 24 C 6.292201 9.307549 9.934875 5.628965 7.112795 25 C 4.977262 7.986186 8.992228 4.490048 6.088323 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825731 3.615655 2.348484 4.938827 5.162396 30 C 6.908513 2.342898 3.605784 4.790581 4.731322 31 C 5.588276 1.354314 4.064524 3.680152 3.700755 32 H 7.951314 6.957730 6.870833 4.772577 3.120538 33 H 6.798875 3.475849 4.959154 4.242350 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180704 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227517 10.608648 6.054376 6.824109 37 H 4.422723 8.720455 11.371719 6.593326 7.268540 38 H 6.770981 10.804685 12.696568 8.003227 8.778406 39 H 7.117953 9.751430 9.779196 5.816440 7.441173 40 H 4.918270 7.366394 7.982922 3.637276 5.587859 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345506 2.553446 4.506269 5.759951 5.464940 44 H 4.159712 2.309262 6.124344 3.357273 2.074354 45 H 3.480448 3.831553 6.766401 2.732968 2.038050 46 H 4.210511 4.649887 5.477953 2.605013 5.157841 47 H 3.467480 4.391936 6.575050 3.931239 5.952275 48 H 4.608107 3.475539 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400906 6.393856 0.000000 9 N 9.142179 11.203723 7.629445 0.000000 10 C 1.320518 1.357098 5.688202 9.888925 0.000000 11 C 2.202635 1.319046 5.642833 11.302024 2.083065 12 C 2.424727 3.598270 3.370552 10.047371 3.463700 13 C 3.299931 4.399370 2.972979 10.018956 4.284464 14 C 4.596134 5.887068 2.477995 10.049376 5.713206 15 C 5.726450 6.913521 3.170742 10.356381 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975400 8.007183 2.305106 7.757366 7.291876 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204564 10.327925 6.484383 1.161955 9.037680 20 C 5.575127 7.814124 2.460772 5.391485 6.785899 21 C 6.483095 8.741877 3.729975 4.830108 7.650630 22 C 7.210665 9.459035 4.874382 3.508066 8.265110 23 C 7.144381 9.338967 5.086785 2.591488 8.099641 24 C 6.326145 8.471320 4.247748 3.511162 7.281151 25 C 5.490000 7.670041 2.867020 4.833462 6.583494 26 C 4.052584 4.377410 4.430648 11.359814 4.677862 27 C 4.432772 4.465469 5.192091 11.536374 4.800257 28 C 5.526306 5.056433 6.541476 12.852862 5.662842 29 C 6.218790 5.539669 7.211679 13.937242 6.347833 30 C 5.954704 5.464545 6.689221 13.801448 6.255252 31 C 4.940246 4.905893 5.362567 12.578082 5.471472 32 H 2.099149 2.149025 6.299699 9.571809 1.081551 33 H 3.231344 2.146615 6.146478 12.253261 3.143435 34 H 3.187573 4.945540 1.946078 8.173039 4.307435 35 H 5.079534 6.140740 3.321553 10.945196 6.141513 36 H 6.842125 8.897606 3.348333 7.711063 8.143244 37 H 6.846191 9.068655 4.070301 5.634067 8.042640 38 H 8.040088 10.272298 5.833905 3.486967 9.063586 39 H 6.594016 8.614504 4.888417 3.493189 7.423744 40 H 5.084046 7.150220 2.517608 5.649188 6.152518 41 H 4.212683 4.502218 4.937282 10.732072 4.582512 42 H 7.168636 6.268577 8.285431 14.940511 7.177297 43 H 6.750390 6.149129 7.447539 14.710360 7.029474 44 H 3.252660 3.966347 4.092031 10.983482 4.115275 45 H 2.499607 4.181590 2.757099 9.226324 3.733250 46 H 5.616737 6.922440 2.988373 9.630099 6.632278 47 H 6.621222 7.907316 3.466604 10.528608 7.723573 48 H 6.082933 6.931982 4.178298 11.320468 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965324 2.520204 1.502949 2.479451 17 C 7.199320 4.781316 4.814830 3.912039 4.671491 18 C 6.650005 4.379669 4.270401 3.668769 4.344785 19 C 10.340003 8.969264 8.934649 8.918503 9.256073 20 C 7.357542 5.361034 5.284903 4.931626 5.474776 21 C 8.350049 6.404415 6.529798 6.143834 6.764961 22 C 9.225834 7.485393 7.597316 7.341609 7.879001 23 C 9.221978 7.678023 7.633455 7.540952 7.927163 24 C 8.330908 6.832271 6.601544 6.595638 6.864926 25 C 7.356124 5.632165 5.345027 5.233723 5.555886 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660625 29 C 4.694484 5.077069 4.349244 5.121834 5.100186 30 C 4.385032 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862498 3.565363 4.867867 5.896550 34 H 4.319612 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120558 5.739820 5.874176 4.948420 5.670951 37 H 8.597319 6.555497 6.819616 6.309420 7.043488 38 H 10.066355 8.347892 8.559980 8.273916 8.859050 39 H 8.576004 7.290273 6.944089 7.072390 7.207157 40 H 6.800492 5.141253 4.625516 4.606920 4.781926 41 H 3.958450 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065529 43 H 5.046050 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960501 12.739920 9.094976 31 C 4.524248 6.845509 6.606872 11.496175 7.764935 32 H 6.725865 7.877745 6.987799 8.813964 7.070898 33 H 5.727965 7.630212 7.210913 11.262524 8.065104 34 H 2.456059 4.205526 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826292 2.740803 2.728041 4.582952 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764536 8.659183 13.630700 9.868274 44 H 3.390483 5.145699 5.013300 9.889695 6.133424 45 H 2.544600 3.911663 3.527761 8.134138 4.477007 46 H 2.764363 4.799046 4.188167 8.566980 5.082376 47 H 2.690588 4.481873 4.391373 9.420248 5.574251 48 H 3.434104 5.704704 5.401274 10.236049 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038604 9.082123 9.040803 7.933324 6.720644 27 C 8.709893 9.620530 9.380321 8.159966 7.072470 28 C 10.092785 11.004232 10.740707 9.499037 8.435228 29 C 10.848354 11.859513 11.722819 10.536135 9.391047 30 C 10.325775 11.436401 11.462141 10.369932 9.136574 31 C 8.970668 10.104616 10.190678 9.150104 7.885568 32 H 7.840358 8.285853 8.018275 7.258143 6.753714 33 H 9.088087 10.046861 10.095834 9.184227 8.130609 34 H 5.124167 6.015105 5.859971 4.742182 3.554204 35 H 6.800229 8.070055 8.399888 7.542158 6.167023 36 H 2.929707 4.249391 5.271430 5.282837 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265334 9.061314 8.689751 7.417601 6.431394 42 H 11.926127 12.926463 12.761288 11.554243 10.430780 43 H 11.052189 12.215068 12.324290 11.278343 10.012392 44 H 7.098565 8.256948 8.569979 7.791022 6.554291 45 H 5.418190 6.521681 6.823477 6.103177 4.910169 46 H 6.438661 7.423648 7.301248 6.143066 4.914296 47 H 6.771788 7.924892 8.077513 7.111244 5.801526 48 H 7.828308 8.929712 8.929467 7.816224 6.535089 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645097 6.483817 7.257125 7.265019 33 H 3.118533 3.594320 4.004603 4.031077 3.601442 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295129 8.312989 9.599298 10.021859 9.202089 37 H 8.338139 9.150191 10.519395 11.160752 10.513848 38 H 10.060634 10.644269 12.029936 12.855630 12.386491 39 H 8.159274 8.201719 9.487556 10.617620 10.592939 40 H 5.900332 6.136307 7.476983 8.482163 8.319587 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320376 3.653667 4.738859 5.444905 5.226987 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937914 4.899514 0.000000 35 H 2.823115 7.116703 4.801457 3.496261 0.000000 36 H 7.842289 8.677263 8.559010 5.246697 5.201355 37 H 9.136169 8.297889 9.273509 5.652429 6.812387 38 H 11.039088 9.039978 10.892949 7.038722 8.940029 39 H 9.449522 7.313862 9.450648 5.027412 8.081431 40 H 7.127293 6.394610 7.532510 2.767105 5.623234 41 H 3.368335 5.285889 4.134754 3.165038 4.518034 42 H 3.389608 8.044766 4.798040 6.928784 6.055453 43 H 2.134963 8.059011 4.132740 6.554556 4.565498 44 H 2.791908 5.150434 2.706498 3.631943 2.574911 45 H 4.098062 4.579261 3.799996 2.544908 3.017900 46 H 4.248060 7.374728 6.209543 2.666757 3.061480 47 H 4.429976 8.567314 6.828812 3.905825 2.517678 48 H 3.069203 7.874698 5.717748 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310162 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297340 4.956762 4.300709 0.000000 40 H 4.757463 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816716 10.106707 7.357341 5.450508 42 H 11.084969 12.244097 13.927746 11.594669 9.501876 43 H 9.709105 11.156556 13.133673 11.554015 9.237525 44 H 6.037534 7.109341 9.066299 8.305719 6.107523 45 H 4.817809 5.517119 7.341649 6.676255 4.594685 46 H 5.810669 6.875698 8.450144 6.369317 4.032647 47 H 5.372545 6.960230 8.855910 7.529338 5.142439 48 H 6.701203 8.108443 9.920199 8.081970 5.695519 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492817 6.401562 6.062543 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816772 48 H 3.550839 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436256224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000023 0.000013 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3436 1986. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000063 -0.000001176 -0.000000842 2 9 -0.000000060 -0.000000324 -0.000000236 3 9 0.000001020 0.000001384 0.000000603 4 8 0.000000279 0.000000355 0.000000167 5 7 -0.000000816 0.000000227 0.000000528 6 7 -0.000000773 0.000000419 0.000000853 7 7 -0.000001032 0.000000673 0.000001274 8 7 0.000000158 -0.000000382 -0.000000401 9 7 -0.000000251 0.000000120 0.000000182 10 6 -0.000000984 0.000000953 0.000000911 11 6 -0.000000640 0.000000665 0.000000765 12 6 -0.000000494 -0.000000093 0.000000167 13 6 0.000000099 -0.000000024 -0.000000016 14 6 0.000000280 -0.000000365 -0.000000403 15 6 0.000000890 -0.000000192 -0.000000577 16 6 0.000000055 -0.000000538 -0.000000564 17 6 -0.000000321 -0.000001102 -0.000000768 18 6 -0.000000100 -0.000000697 -0.000000423 19 6 -0.000000037 -0.000000151 0.000000258 20 6 -0.000000117 -0.000000535 -0.000000284 21 6 -0.000000513 -0.000000742 -0.000000505 22 6 -0.000000647 -0.000000564 -0.000000206 23 6 -0.000000187 -0.000000190 -0.000000098 24 6 0.000000162 0.000000099 -0.000000164 25 6 0.000000065 -0.000000036 -0.000000162 26 6 0.000000269 0.000000354 0.000000065 27 6 0.000000586 0.000000737 0.000000311 28 6 0.000000820 0.000000927 0.000000388 29 6 0.000000629 0.000000779 0.000000278 30 6 0.000000377 0.000000309 0.000000094 31 6 0.000000235 0.000000100 -0.000000053 32 1 -0.000001202 0.000000964 0.000001309 33 1 -0.000000775 0.000000436 0.000000680 34 1 0.000000181 0.000000208 0.000000074 35 1 0.000000196 -0.000000579 -0.000000532 36 1 -0.000000364 -0.000001414 -0.000000933 37 1 -0.000000645 -0.000001133 -0.000000561 38 1 -0.000000696 -0.000000857 -0.000000254 39 1 0.000000369 0.000000401 0.000000180 40 1 0.000000382 0.000000133 -0.000000082 41 1 0.000000667 0.000000906 0.000000409 42 1 0.000000822 0.000000932 0.000000336 43 1 0.000000319 0.000000133 -0.000000041 44 1 -0.000000637 -0.000000269 0.000000048 45 1 -0.000000638 -0.000000283 0.000000137 46 1 0.000001037 0.000000011 -0.000000473 47 1 0.000001045 -0.000000503 -0.000000891 48 1 0.000001050 -0.000000075 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001414 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 0.000000262 RMS 0.000000040 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 52 DE= -2.64D-11 DEPred=-4.72D-11 R= 5.59D-01 Trust test= 5.59D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00165 0.00239 0.00319 0.00346 0.00769 Eigenvalues --- 0.00970 0.01084 0.01305 0.01448 0.01633 Eigenvalues --- 0.01804 0.01886 0.02035 0.02061 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02204 0.02212 0.02215 0.02236 0.02241 Eigenvalues --- 0.02253 0.02263 0.02274 0.02298 0.02373 Eigenvalues --- 0.02447 0.02493 0.02708 0.03210 0.04400 Eigenvalues --- 0.04763 0.04832 0.05118 0.05419 0.05548 Eigenvalues --- 0.05627 0.05998 0.06352 0.06635 0.07334 Eigenvalues --- 0.07568 0.08361 0.08484 0.09566 0.12654 Eigenvalues --- 0.15237 0.15527 0.15800 0.15928 0.15967 Eigenvalues --- 0.15997 0.16001 0.16003 0.16009 0.16009 Eigenvalues --- 0.16013 0.16060 0.16180 0.16732 0.18712 Eigenvalues --- 0.19076 0.19388 0.20621 0.21953 0.22169 Eigenvalues --- 0.22250 0.22980 0.23395 0.23568 0.23826 Eigenvalues --- 0.24109 0.24679 0.24752 0.24945 0.24988 Eigenvalues --- 0.25039 0.25254 0.25809 0.25976 0.26950 Eigenvalues --- 0.27362 0.29059 0.29324 0.30445 0.31462 Eigenvalues --- 0.32027 0.33767 0.34115 0.34415 0.34509 Eigenvalues --- 0.34566 0.34683 0.34752 0.34823 0.35341 Eigenvalues --- 0.35422 0.35454 0.35483 0.35496 0.35541 Eigenvalues --- 0.35667 0.35917 0.35968 0.36285 0.37188 Eigenvalues --- 0.39305 0.40617 0.41460 0.42299 0.42521 Eigenvalues --- 0.43081 0.43974 0.45534 0.45945 0.46497 Eigenvalues --- 0.46829 0.46915 0.47034 0.47299 0.47742 Eigenvalues --- 0.47899 0.48209 0.49465 0.52036 0.52777 Eigenvalues --- 0.53280 0.53947 0.54512 0.56308 0.59519 Eigenvalues --- 0.64010 0.67849 1.27082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.15016374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72280 0.27720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 0.00000 -0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 -0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 -0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R44 2.63764 -0.00000 -0.00000 0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R48 2.62806 0.00000 -0.00000 0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 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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=-6.320756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972126 6.683884 2 9 0 -2.022713 10.800299 2.799963 3 9 0 2.363345 9.401656 -0.057884 4 8 0 1.083663 8.433640 4.451396 5 7 0 1.115817 11.188024 5.100697 6 7 0 2.092496 10.915185 5.989036 7 7 0 2.736848 12.567157 4.584378 8 7 0 -0.483746 7.382302 6.488688 9 7 0 3.757622 4.217073 11.984190 10 6 0 3.038588 11.766966 5.638115 11 6 0 1.518639 12.169503 4.271777 12 6 0 -0.113279 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348438 8.333699 4.370289 15 6 0 -1.349801 7.107177 3.450946 16 6 0 -1.467941 7.888971 5.800950 17 6 0 -2.181509 7.280183 8.044543 18 6 0 -0.860947 7.037297 7.767576 19 6 0 2.977503 4.699709 11.271017 20 6 0 0.126032 6.446917 8.681545 21 6 0 -0.110938 6.377356 10.061337 22 6 0 0.818087 5.803875 10.912872 23 6 0 2.015375 5.291680 10.394975 24 6 0 2.267409 5.364844 9.019372 25 6 0 1.329227 5.937641 8.175660 26 6 0 0.054292 9.652225 2.721912 27 6 0 1.172037 9.309947 1.960953 28 6 0 1.278438 9.746372 0.649442 29 6 0 0.303691 10.525241 0.045848 30 6 0 -0.815981 10.874537 0.793111 31 6 0 -0.919922 10.436974 2.102818 32 1 0 3.979996 11.816094 6.168295 33 1 0 0.898807 12.558089 3.475560 34 1 0 0.937432 8.020061 5.322183 35 1 0 -2.212724 8.960747 4.132448 36 1 0 -2.731557 7.071902 8.950869 37 1 0 -1.022478 6.791958 10.479757 38 1 0 0.628941 5.756643 11.979920 39 1 0 3.195472 4.970173 8.619788 40 1 0 1.519444 5.989401 7.109487 41 1 0 1.954068 8.706411 2.404505 42 1 0 0.422932 10.848260 -0.982151 43 1 0 -1.610939 11.481379 0.373720 44 1 0 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6.318390 9.529201 4.990242 5.899984 18 C 2.541609 6.339327 8.787724 4.090028 5.314920 19 C 8.186567 11.574892 12.281267 8.002256 9.145324 20 C 3.981020 7.626405 9.492822 4.770564 6.023308 21 C 4.698408 8.714635 10.847447 6.093177 7.018219 22 C 6.072019 9.942520 11.648577 6.981180 7.928372 23 C 6.761972 10.214462 11.237226 6.787203 7.975302 24 C 6.292202 9.307543 9.934870 5.628958 7.112777 25 C 4.977262 7.986180 8.992222 4.490040 6.088305 26 C 5.254878 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681718 29 C 7.825732 3.615655 2.348484 4.938827 5.162396 30 C 6.908515 2.342898 3.605784 4.790582 4.731323 31 C 5.588279 1.354314 4.064524 3.680152 3.700756 32 H 7.951320 6.957731 6.870835 4.772577 3.120538 33 H 6.798883 3.475850 4.959149 4.242347 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180702 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227520 10.608648 6.054377 6.824117 37 H 4.422723 8.720465 11.371728 6.593336 7.268561 38 H 6.770981 10.804691 12.696575 8.003234 8.778419 39 H 7.117955 9.751420 9.779186 5.816428 7.441144 40 H 4.918271 7.366384 7.982911 3.637259 5.587828 41 H 6.558437 4.511712 2.591184 2.240931 3.759059 42 H 8.859642 4.504206 2.590779 5.982507 6.131605 43 H 7.345509 2.553446 4.506269 5.759951 5.464941 44 H 4.159721 2.309262 6.124344 3.357273 2.074355 45 H 3.480456 3.831553 6.766401 2.732968 2.038050 46 H 4.210507 4.649887 5.477952 2.605013 5.157841 47 H 3.467472 4.391935 6.575049 3.931239 5.952274 48 H 4.608103 3.475538 4.880062 3.343435 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400902 6.393852 0.000000 9 N 9.142168 11.203710 7.629445 0.000000 10 C 1.320518 1.357098 5.688198 9.888911 0.000000 11 C 2.202635 1.319046 5.642830 11.302013 2.083065 12 C 2.424727 3.598270 3.370550 10.047365 3.463700 13 C 3.299932 4.399369 2.972978 10.018954 4.284464 14 C 4.596134 5.887068 2.477996 10.049376 5.713205 15 C 5.726451 6.913520 3.170744 10.356386 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975406 8.007189 2.305106 7.757367 7.291882 18 C 5.188839 7.325041 1.377267 6.860370 6.489279 19 C 8.204554 10.327914 6.484383 1.161955 9.037668 20 C 5.575124 7.814121 2.460772 5.391486 6.785895 21 C 6.483105 8.741888 3.729977 4.830108 7.650641 22 C 7.210671 9.459042 4.874383 3.508066 8.265116 23 C 7.144373 9.338958 5.086786 2.591488 8.099630 24 C 6.326122 8.471296 4.247747 3.511162 7.281125 25 C 5.489977 7.670018 2.867019 4.833462 6.583470 26 C 4.052585 4.377410 4.430647 11.359812 4.677863 27 C 4.432774 4.465468 5.192091 11.536373 4.800258 28 C 5.526308 5.056433 6.541476 12.852861 5.662843 29 C 6.218791 5.539669 7.211679 13.937240 6.347835 30 C 5.954706 5.464546 6.689221 13.801446 6.255254 31 C 4.940247 4.905893 5.362567 12.578080 5.471473 32 H 2.099149 2.149024 6.299695 9.571792 1.081551 33 H 3.231344 2.146615 6.146475 12.253251 3.143435 34 H 3.187571 4.945537 1.946078 8.173037 4.307432 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842132 8.897613 3.348333 7.711065 8.143251 37 H 6.846214 9.068679 4.070304 5.634067 8.042665 38 H 8.040102 10.272313 5.833907 3.486968 9.063601 39 H 6.593981 8.614467 4.888415 3.493189 7.423704 40 H 5.084009 7.150183 2.517605 5.649188 6.152479 41 H 4.212685 4.502217 4.937282 10.732070 4.582513 42 H 7.168638 6.268578 8.285431 14.940509 7.177299 43 H 6.750391 6.149131 7.447538 14.710358 7.029476 44 H 3.252659 3.966347 4.092029 10.983477 4.115275 45 H 2.499606 4.181590 2.757096 9.226319 3.733250 46 H 5.616737 6.922439 2.988377 9.630105 6.632277 47 H 6.621222 7.907315 3.466606 10.528614 7.723572 48 H 6.082933 6.931981 4.178300 11.320473 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965326 2.520204 1.502949 2.479451 17 C 7.199327 4.781322 4.814833 3.912039 4.671488 18 C 6.650006 4.379671 4.270402 3.668769 4.344785 19 C 10.339993 8.969259 8.934647 8.918504 9.256078 20 C 7.357540 5.361034 5.284902 4.931626 5.474778 21 C 8.350059 6.404423 6.529803 6.143836 6.764960 22 C 9.225841 7.485399 7.597320 7.341610 7.879002 23 C 9.221971 7.678019 7.633454 7.540952 7.927167 24 C 8.330888 6.832258 6.601537 6.595637 6.864933 25 C 7.356105 5.632152 5.345020 5.233721 5.555892 26 C 3.298952 2.513351 1.523503 2.534425 2.996705 27 C 3.692844 3.577505 2.531399 3.620877 3.664961 28 C 4.364696 4.718063 3.806380 4.768734 4.660624 29 C 4.694484 5.077069 4.349244 5.121834 5.100186 30 C 4.385032 4.390930 3.847890 4.419906 4.641341 31 C 3.694946 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862499 3.565361 4.867866 5.896548 34 H 4.319609 2.641005 1.922197 2.495932 3.092947 35 H 4.923271 2.742590 2.168246 1.093959 2.155181 36 H 8.120566 5.739827 5.874178 4.948420 5.670948 37 H 8.597341 6.555514 6.819627 6.309423 7.043486 38 H 10.066369 8.347903 8.559986 8.273919 8.859049 39 H 8.575973 7.290253 6.944078 7.072388 7.207165 40 H 6.800460 5.141230 4.625502 4.606917 4.781936 41 H 3.958448 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065528 43 H 5.046051 5.072062 4.696866 5.094052 5.354546 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037630 4.212890 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862117 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609417 5.698431 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719888 3.028171 2.501874 3.717028 1.401720 22 C 5.975392 4.405040 3.772714 2.451638 2.423069 23 C 6.323328 5.205047 4.268914 1.429535 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155850 3.760968 2.484479 3.718941 1.401057 26 C 3.860924 6.241458 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544728 7.379527 28 C 6.126220 8.528824 7.910998 11.881645 8.759516 29 C 6.573416 8.982524 8.552615 12.926350 9.551940 30 C 5.866609 8.207759 7.960502 12.739919 9.094976 31 C 4.524248 6.845511 6.606873 11.496174 7.764936 32 H 6.725865 7.877750 6.987798 8.813949 7.070893 33 H 5.727966 7.630219 7.210914 11.262516 8.065103 34 H 2.456059 4.205527 3.190602 7.111628 3.797166 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490891 1.080444 2.213721 6.603313 2.937508 37 H 4.826294 2.740800 2.728041 4.582952 2.161411 38 H 6.864649 5.070207 4.647976 2.671216 3.407150 39 H 6.181639 5.880389 4.631825 2.673888 3.406765 40 H 3.774269 4.029578 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783462 6.917244 42 H 7.638275 10.049651 9.629617 13.945273 10.622947 43 H 6.510044 8.764538 8.659184 13.630699 9.868274 44 H 3.390485 5.145705 5.013302 9.889690 6.133424 45 H 2.544601 3.911669 3.527763 8.134133 4.477006 46 H 2.764363 4.799044 4.188168 8.566985 5.082379 47 H 2.690587 4.481869 4.391373 9.420254 5.574253 48 H 3.434103 5.704702 5.401275 10.236054 6.523411 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038609 9.082126 9.040802 7.933318 6.720638 27 C 8.709898 9.620534 9.380320 8.159960 7.072463 28 C 10.092790 11.004236 10.740707 9.499031 8.435222 29 C 10.848359 11.859517 11.722818 10.536130 9.391041 30 C 10.325780 11.436405 11.462140 10.369926 9.136569 31 C 8.970673 10.104620 10.190676 9.150098 7.885562 32 H 7.840369 8.285859 8.018263 7.258114 6.753688 33 H 9.088097 10.046867 10.095827 9.184209 8.130592 34 H 5.124172 6.015109 5.859970 4.742175 3.554196 35 H 6.800230 8.070056 8.399887 7.542157 6.167021 36 H 2.929705 4.249390 5.271431 5.282840 4.286894 37 H 1.085299 2.133442 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265339 9.061318 8.689750 7.417595 6.431388 42 H 11.926132 12.926467 12.761287 11.554238 10.430775 43 H 11.052194 12.215071 12.324288 11.278337 10.012387 44 H 7.098574 8.256953 8.569976 7.791010 6.554279 45 H 5.418199 6.521687 6.823473 6.103164 4.910155 46 H 6.438662 7.423650 7.301253 6.143074 4.914304 47 H 6.771786 7.924892 8.077518 7.111254 5.801535 48 H 7.828308 8.929714 8.929471 7.816229 6.535094 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645098 6.483819 7.257127 7.265021 33 H 3.118531 3.594316 4.004599 4.031074 3.601441 34 H 3.194574 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295131 8.312990 9.599299 10.021860 9.202091 37 H 8.338149 9.150201 10.519405 11.160761 10.513857 38 H 10.060641 10.644276 12.029943 12.855637 12.386498 39 H 8.159263 8.201708 9.487546 10.617610 10.592929 40 H 5.900319 6.136295 7.476971 8.482152 8.319577 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907409 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653666 4.738857 5.444904 5.226986 47 H 4.006635 4.726721 5.642013 5.964143 5.410570 48 H 2.663786 3.188631 3.929213 4.240283 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937911 4.899510 0.000000 35 H 2.823116 7.116702 4.801457 3.496261 0.000000 36 H 7.842291 8.677270 8.559018 5.246699 5.201355 37 H 9.136179 8.297915 9.273531 5.652438 6.812390 38 H 11.039095 9.039994 10.892962 7.038728 8.940031 39 H 9.449512 7.313817 9.450620 5.027401 8.081428 40 H 7.127281 6.394569 7.532481 2.767087 5.623231 41 H 3.368335 5.285890 4.134750 3.165039 4.518034 42 H 3.389608 8.044768 4.798037 6.928784 6.055453 43 H 2.134963 8.059013 4.132740 6.554556 4.565498 44 H 2.791908 5.150434 2.706499 3.631942 2.574911 45 H 4.098062 4.579260 3.799997 2.544907 3.017899 46 H 4.248060 7.374728 6.209540 2.666759 3.061480 47 H 4.429976 8.567313 6.828811 3.905826 2.517678 48 H 3.069202 7.874698 5.717745 3.760578 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310155 0.000000 38 H 4.711475 2.459583 0.000000 39 H 6.297344 4.956762 4.300710 0.000000 40 H 4.757467 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816726 10.106714 7.357330 5.450495 42 H 11.084970 12.244106 13.927753 11.594660 9.501866 43 H 9.709107 11.156565 13.133680 11.554005 9.237515 44 H 6.037541 7.109358 9.066310 8.305701 6.107503 45 H 4.817817 5.517138 7.341660 6.676235 4.594661 46 H 5.810666 6.875696 8.450145 6.369327 4.032659 47 H 5.372540 6.960223 8.855906 7.529352 5.142455 48 H 6.701200 8.108442 9.920199 8.081977 5.695526 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492816 6.401561 6.062542 4.763050 4.394183 47 H 4.895077 6.879766 5.990998 4.921323 4.816772 48 H 3.550839 5.138574 4.553022 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436661023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3170 1759. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1102 310. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000142 -0.000001150 -0.000000885 2 9 -0.000000045 -0.000000338 -0.000000236 3 9 0.000001049 0.000001379 0.000000585 4 8 0.000000244 0.000000355 0.000000139 5 7 -0.000000627 0.000000370 0.000000498 6 7 -0.000000869 0.000000435 0.000000720 7 7 -0.000001043 0.000000935 0.000001025 8 7 0.000000070 -0.000000413 -0.000000291 9 7 -0.000000231 0.000000087 0.000000218 10 6 -0.000000994 0.000000681 0.000001209 11 6 -0.000000944 0.000000445 0.000000818 12 6 -0.000000509 -0.000000119 0.000000159 13 6 0.000000102 0.000000185 0.000000008 14 6 0.000000333 -0.000000355 -0.000000414 15 6 0.000000896 -0.000000234 -0.000000597 16 6 0.000000100 -0.000000580 -0.000000498 17 6 -0.000000185 -0.000001099 -0.000000781 18 6 -0.000000075 -0.000000683 -0.000000526 19 6 -0.000000368 0.000000071 -0.000000067 20 6 -0.000000124 -0.000000511 -0.000000376 21 6 -0.000000392 -0.000000795 -0.000000375 22 6 -0.000000275 -0.000000692 -0.000000311 23 6 -0.000000237 -0.000000174 -0.000000050 24 6 0.000000050 0.000000066 0.000000136 25 6 0.000000188 -0.000000136 -0.000000080 26 6 0.000000330 0.000000260 0.000000112 27 6 0.000000587 0.000000750 0.000000291 28 6 0.000000691 0.000000985 0.000000440 29 6 0.000000715 0.000000733 0.000000260 30 6 0.000000419 0.000000312 0.000000021 31 6 0.000000195 0.000000086 0.000000033 32 1 -0.000001096 0.000001004 0.000001334 33 1 -0.000000695 0.000000435 0.000000739 34 1 0.000000192 0.000000188 0.000000090 35 1 0.000000173 -0.000000572 -0.000000540 36 1 -0.000000384 -0.000001412 -0.000000906 37 1 -0.000000677 -0.000001075 -0.000000557 38 1 -0.000000699 -0.000000804 -0.000000368 39 1 0.000000271 0.000000409 0.000000177 40 1 0.000000351 0.000000110 -0.000000078 41 1 0.000000656 0.000000923 0.000000401 42 1 0.000000811 0.000000930 0.000000362 43 1 0.000000298 0.000000137 -0.000000040 44 1 -0.000000589 -0.000000305 0.000000062 45 1 -0.000000627 -0.000000252 0.000000052 46 1 0.000001027 0.000000021 -0.000000474 47 1 0.000001027 -0.000000516 -0.000000890 48 1 0.000001051 -0.000000076 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001412 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 0.000000213 RMS 0.000000039 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 53 DE= 2.68D-11 DEPred=-6.32D-12 R=-4.24D+00 Trust test=-4.24D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00253 0.00319 0.00357 0.00766 Eigenvalues --- 0.00976 0.01052 0.01305 0.01418 0.01631 Eigenvalues --- 0.01805 0.01885 0.02031 0.02064 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02186 0.02193 Eigenvalues --- 0.02202 0.02213 0.02215 0.02236 0.02240 Eigenvalues --- 0.02255 0.02263 0.02275 0.02297 0.02371 Eigenvalues --- 0.02451 0.02493 0.02708 0.03207 0.04400 Eigenvalues --- 0.04753 0.04859 0.05116 0.05401 0.05541 Eigenvalues --- 0.05625 0.05997 0.06334 0.06596 0.07292 Eigenvalues --- 0.07556 0.08324 0.08494 0.09558 0.12631 Eigenvalues --- 0.15050 0.15526 0.15762 0.15917 0.15950 Eigenvalues --- 0.15997 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16013 0.16050 0.16156 0.16679 0.18677 Eigenvalues --- 0.19094 0.19331 0.20710 0.21949 0.22136 Eigenvalues --- 0.22257 0.22980 0.23368 0.23537 0.23804 Eigenvalues --- 0.24110 0.24690 0.24723 0.24940 0.24986 Eigenvalues --- 0.25025 0.25242 0.25744 0.25930 0.26802 Eigenvalues --- 0.27247 0.29045 0.29304 0.30436 0.31477 Eigenvalues --- 0.31951 0.33749 0.34117 0.34406 0.34509 Eigenvalues --- 0.34555 0.34612 0.34715 0.34823 0.35343 Eigenvalues --- 0.35421 0.35455 0.35483 0.35496 0.35545 Eigenvalues --- 0.35668 0.35899 0.35968 0.36264 0.37060 Eigenvalues --- 0.39279 0.40468 0.41210 0.42351 0.42505 Eigenvalues --- 0.43083 0.43935 0.45532 0.45890 0.46689 Eigenvalues --- 0.46852 0.46897 0.47088 0.47324 0.47824 Eigenvalues --- 0.47895 0.48199 0.49312 0.52026 0.52510 Eigenvalues --- 0.53134 0.53913 0.54509 0.56299 0.59529 Eigenvalues --- 0.63958 0.67765 1.26996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.73735197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16398992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.603211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972140 6.683886 2 9 0 -2.022718 10.800284 2.799957 3 9 0 2.363361 9.401676 -0.057875 4 8 0 1.083669 8.433647 4.451400 5 7 0 1.115801 11.188034 5.100699 6 7 0 2.092484 10.915202 5.989034 7 7 0 2.736815 12.567190 4.584385 8 7 0 -0.483742 7.382292 6.488683 9 7 0 3.757607 4.217038 11.984185 10 6 0 3.038566 11.766996 5.638118 11 6 0 1.518610 12.169523 4.271784 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348431 8.333690 4.370285 15 6 0 -1.349780 7.107166 3.450945 16 6 0 -1.467936 7.888966 5.800946 17 6 0 -2.181499 7.280199 8.044547 18 6 0 -0.860940 7.037299 7.767575 19 6 0 2.977492 4.699682 11.271013 20 6 0 0.126035 6.446913 8.681543 21 6 0 -0.110906 6.377415 10.061343 22 6 0 0.818115 5.803925 10.912878 23 6 0 2.015369 5.291661 10.394971 24 6 0 2.267375 5.364765 9.019360 25 6 0 1.329198 5.937570 8.175649 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172046 9.309957 1.960958 28 6 0 1.278448 9.746384 0.649447 29 6 0 0.303697 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979974 11.816132 6.168296 33 1 0 0.898772 12.558106 3.475570 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212720 8.960731 4.132439 36 1 0 -2.731544 7.071924 8.950876 37 1 0 -1.022418 6.792074 10.479768 38 1 0 0.628992 5.756742 11.979932 39 1 0 3.195412 4.970040 8.619770 40 1 0 1.519391 5.989284 7.109469 41 1 0 1.954081 8.706427 2.404512 42 1 0 0.422940 10.848264 -0.982149 43 1 0 -1.610941 11.481368 0.373715 44 1 0 -0.936750 11.089834 4.817265 45 1 0 -0.268737 10.108205 6.135431 46 1 0 -0.459628 6.501013 3.633321 47 1 0 -2.235848 6.493274 3.632622 48 1 0 -1.352886 7.413210 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895326 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428731 3.910763 5.599854 2.830066 0.000000 6 N 5.889402 5.207524 6.239331 3.088712 1.348142 7 N 7.615167 5.381384 5.631210 4.453847 2.190054 8 N 2.554264 5.259070 7.418985 2.777165 4.355309 9 N 9.345455 12.692570 13.184673 9.037289 10.146739 10 C 7.175850 5.882710 6.204432 4.042418 2.078711 11 C 6.595889 4.072112 5.207737 3.765396 1.346356 12 C 4.081851 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714439 3.809955 5.600358 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318381 9.529200 4.990237 5.899967 18 C 2.541608 6.339323 8.787723 4.090026 5.314917 19 C 8.186564 11.574897 12.281271 8.002261 9.145348 20 C 3.981020 7.626404 9.492823 4.770564 6.023314 21 C 4.698409 8.714616 10.847430 6.093157 7.018181 22 C 6.072019 9.942506 11.648563 6.981164 7.928346 23 C 6.761970 10.214466 11.237229 6.787207 7.975322 24 C 6.292199 9.307564 9.934892 5.628984 7.112840 25 C 4.977259 7.986200 8.992244 4.490068 6.088368 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162393 30 C 6.908508 2.342898 3.605784 4.790582 4.731320 31 C 5.588270 1.354314 4.064524 3.680152 3.700753 32 H 7.951304 6.957727 6.870825 4.772580 3.120538 33 H 6.798857 3.475845 4.959163 4.242358 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180709 35 H 2.836821 2.279378 6.220425 3.353466 4.120371 36 H 2.449983 7.227511 10.608647 6.054372 6.824096 37 H 4.422724 8.720427 11.371695 6.593298 7.268482 38 H 6.770982 10.804667 12.696550 8.003208 8.778369 39 H 7.117951 9.751454 9.779225 5.816472 7.441243 40 H 4.918265 7.366421 7.982952 3.637320 5.587937 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131601 43 H 7.345500 2.553446 4.506269 5.759951 5.464937 44 H 4.159693 2.309263 6.124345 3.357273 2.074354 45 H 3.480433 3.831555 6.766400 2.732967 2.038050 46 H 4.210519 4.649890 5.477960 2.605013 5.157843 47 H 3.467495 4.391935 6.575051 3.931239 5.952275 48 H 4.608116 3.475542 4.880062 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400914 6.393865 0.000000 9 N 9.142203 11.203753 7.629444 0.000000 10 C 1.320518 1.357098 5.688212 9.888956 0.000000 11 C 2.202635 1.319045 5.642840 11.302046 2.083065 12 C 2.424727 3.598270 3.370555 10.047380 3.463701 13 C 3.299930 4.399372 2.972980 10.018960 4.284465 14 C 4.596135 5.887071 2.477994 10.049375 5.713207 15 C 5.726449 6.913524 3.170736 10.356372 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947621 17 C 5.975392 8.007172 2.305106 7.757364 7.291867 18 C 5.188840 7.325041 1.377267 6.860368 6.489282 19 C 8.204586 10.327952 6.484383 1.161955 9.037708 20 C 5.575135 7.814132 2.460772 5.391484 6.785909 21 C 6.483066 8.741847 3.729971 4.830108 7.650600 22 C 7.210645 9.459015 4.874379 3.508066 8.265090 23 C 7.144399 9.338989 5.086785 2.591488 8.099664 24 C 6.326201 8.471381 4.247751 3.511162 7.281216 25 C 5.490056 7.670099 2.867024 4.833461 6.583556 26 C 4.052580 4.377411 4.430648 11.359818 4.677860 27 C 4.432766 4.465472 5.192092 11.536378 4.800254 28 C 5.526299 5.056434 6.541477 12.852866 5.662837 29 C 6.218783 5.539667 7.211679 13.937246 6.347827 30 C 5.954700 5.464541 6.689221 13.801452 6.255247 31 C 4.940242 4.905890 5.362567 12.578087 5.471468 32 H 2.099149 2.149025 6.299710 9.571846 1.081551 33 H 3.231344 2.146615 6.146483 12.253281 3.143435 34 H 3.187577 4.945550 1.946079 8.173042 4.307442 35 H 5.079536 6.140741 3.321554 10.945197 6.141514 36 H 6.842115 8.897591 3.348333 7.711058 8.143232 37 H 6.846130 9.068590 4.070293 5.634068 8.042575 38 H 8.040048 10.272255 5.833901 3.486967 9.063543 39 H 6.594102 8.614600 4.888422 3.493188 7.423844 40 H 5.084140 7.150315 2.517616 5.649188 6.152619 41 H 4.212677 4.502223 4.937283 10.732076 4.582510 42 H 7.168630 6.268575 8.285431 14.940515 7.177290 43 H 6.750386 6.149125 7.447539 14.710364 7.029469 44 H 3.252660 3.966345 4.092032 10.983490 4.115275 45 H 2.499608 4.181589 2.757103 9.226333 3.733251 46 H 5.616736 6.922447 2.988365 9.630086 6.632281 47 H 6.621222 7.907318 3.466599 10.528597 7.723574 48 H 6.082929 6.931983 4.178292 11.320458 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199308 4.781304 4.814826 3.912039 4.671496 18 C 6.650003 4.379665 4.270399 3.668768 4.344784 19 C 10.340023 8.969272 8.934652 8.918502 9.256064 20 C 7.357547 5.361034 5.284902 4.931625 5.474771 21 C 8.350020 6.404390 6.529783 6.143828 6.764962 22 C 9.225815 7.485376 7.597305 7.341604 7.879001 23 C 9.221994 7.678029 7.633458 7.540951 7.927155 24 C 8.330958 6.832301 6.601561 6.595640 6.864912 25 C 7.356173 5.632197 5.345046 5.233726 5.555871 26 C 3.298955 2.513351 1.523503 2.534425 2.996707 27 C 3.692850 3.577505 2.531399 3.620878 3.664964 28 C 4.364700 4.718062 3.806380 4.768735 4.660627 29 C 4.694485 5.077069 4.349244 5.121834 5.100189 30 C 4.385030 4.390930 3.847890 4.419906 4.641344 31 C 3.694944 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867868 5.896554 34 H 4.319620 2.641008 1.922198 2.495931 3.092941 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120543 5.739808 5.874171 4.948421 5.670958 37 H 8.597258 6.555448 6.819587 6.309409 7.043493 38 H 10.066316 8.347861 8.559961 8.273910 8.859052 39 H 8.576084 7.290321 6.944118 7.072396 7.207138 40 H 6.800574 5.141310 4.625553 4.606927 4.781904 41 H 3.958456 3.814230 2.720999 3.861318 3.816825 42 H 5.527208 6.124726 5.433032 6.173280 6.065532 43 H 5.046047 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230730 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092269 47 H 6.835517 4.711342 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756232 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544733 7.379527 28 C 6.126220 8.528822 7.910997 11.881650 8.759516 29 C 6.573415 8.982521 8.552613 12.926355 9.551940 30 C 5.866607 8.207753 7.960499 12.739924 9.094976 31 C 4.524246 6.845505 6.606870 11.496179 7.764935 32 H 6.725868 7.877738 6.987803 8.813997 7.070909 33 H 5.727963 7.630198 7.210909 11.262542 8.065108 34 H 2.456059 4.205523 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740809 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783466 6.917244 42 H 7.638275 10.049648 9.629614 13.945278 10.622946 43 H 6.510041 8.764531 8.659181 13.630704 9.868273 44 H 3.390479 5.145684 5.013294 9.889702 6.133422 45 H 2.544599 3.911649 3.527756 8.134145 4.477006 46 H 2.764362 4.799050 4.188163 8.566967 5.082369 47 H 2.690590 4.481884 4.391375 9.420239 5.574248 48 H 3.434104 5.704709 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038589 9.082112 9.040805 7.933340 6.720661 27 C 8.709880 9.620519 9.380324 8.159983 7.072487 28 C 10.092772 11.004222 10.740710 9.499053 8.435244 29 C 10.848341 11.859502 11.722821 10.536151 9.391062 30 C 10.325761 11.436390 11.462143 10.369947 9.136589 31 C 8.970654 10.104605 10.190680 9.150120 7.885583 32 H 7.840329 8.285833 8.018302 7.258216 6.753781 33 H 9.088058 10.046841 10.095847 9.184272 8.130652 34 H 5.124153 6.015094 5.859973 4.742199 3.554225 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929713 4.249393 5.271425 5.282828 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265321 9.061303 8.689754 7.417619 6.431412 42 H 11.926114 12.926453 12.761290 11.554259 10.430795 43 H 11.052175 12.215057 12.324292 11.278357 10.012406 44 H 7.098540 8.256929 8.569984 7.791049 6.554318 45 H 5.418163 6.521661 6.823482 6.103207 4.910201 46 H 6.438661 7.423645 7.301237 6.143047 4.914276 47 H 6.771799 7.924899 8.077505 7.111223 5.801505 48 H 7.828307 8.929710 8.929459 7.816210 6.535076 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257117 7.265013 33 H 3.118538 3.594329 4.004611 4.031082 3.601443 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312987 9.599296 10.021857 9.202085 37 H 8.338111 9.150165 10.519369 11.160725 10.513821 38 H 10.060616 10.644251 12.029917 12.855612 12.386473 39 H 8.159302 8.201748 9.487585 10.617647 10.592965 40 H 5.900364 6.136341 7.477014 8.482191 8.319615 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653673 4.738865 5.444911 5.226992 47 H 4.006636 4.726723 5.642015 5.964144 5.410571 48 H 2.663787 3.188631 3.929214 4.240286 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113091 4.158739 0.000000 34 H 4.433457 4.937921 4.899522 0.000000 35 H 2.823114 7.116705 4.801455 3.496261 0.000000 36 H 7.842284 8.677253 8.558993 5.246694 5.201356 37 H 9.136141 8.297823 9.273451 5.652403 6.812376 38 H 11.039070 9.039933 10.892911 7.038705 8.940023 39 H 9.449549 7.313975 9.450720 5.027441 8.081439 40 H 7.127322 6.394718 7.532583 2.767150 5.623243 41 H 3.368335 5.285885 4.134764 3.165038 4.518034 42 H 3.389608 8.044758 4.798045 6.928784 6.055451 43 H 2.134963 8.059005 4.132738 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574911 45 H 4.098063 4.579262 3.799994 2.544909 3.017904 46 H 4.248065 7.374731 6.209550 2.666752 3.061480 47 H 4.429976 8.567316 6.828814 3.905823 2.517677 48 H 3.069205 7.874695 5.717751 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310181 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757451 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816691 10.106689 7.357372 5.450545 42 H 11.084967 12.244071 13.927727 11.594696 9.501904 43 H 9.709101 11.156529 13.133655 11.554040 9.237551 44 H 6.037518 7.109291 9.066268 8.305763 6.107572 45 H 4.817795 5.517066 7.341616 6.676302 4.594742 46 H 5.810674 6.875702 8.450145 6.369292 4.032616 47 H 5.372558 6.960251 8.855923 7.529308 5.142402 48 H 6.701210 8.108446 9.920199 8.081953 5.695499 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062548 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921321 4.816774 48 H 3.550837 5.138577 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434729972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000023 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2038 60. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000182 -0.000001168 -0.000000752 2 9 -0.000000058 -0.000000322 -0.000000227 3 9 0.000001042 0.000001368 0.000000596 4 8 0.000000386 0.000000378 0.000000085 5 7 -0.000000848 0.000000124 0.000000788 6 7 -0.000000791 0.000000482 0.000000736 7 7 -0.000000769 0.000000710 0.000001338 8 7 0.000000033 -0.000000343 -0.000000467 9 7 -0.000000260 0.000000129 0.000000181 10 6 -0.000001103 0.000000966 0.000000877 11 6 -0.000000717 0.000000546 0.000000738 12 6 -0.000000407 -0.000000051 0.000000114 13 6 0.000000010 -0.000000080 0.000000037 14 6 0.000000359 -0.000000306 -0.000000486 15 6 0.000000830 -0.000000203 -0.000000578 16 6 0.000000286 -0.000000676 -0.000000402 17 6 -0.000000328 -0.000001111 -0.000000770 18 6 -0.000000099 -0.000000653 -0.000000511 19 6 -0.000000282 -0.000000007 0.000000020 20 6 -0.000000162 -0.000000517 -0.000000239 21 6 -0.000000432 -0.000000837 -0.000000355 22 6 -0.000000575 -0.000000580 -0.000000333 23 6 -0.000000077 -0.000000261 0.000000074 24 6 0.000000168 0.000000067 0.000000069 25 6 0.000000132 -0.000000008 -0.000000228 26 6 0.000000279 0.000000326 0.000000101 27 6 0.000000623 0.000000703 0.000000342 28 6 0.000000777 0.000000977 0.000000330 29 6 0.000000655 0.000000759 0.000000273 30 6 0.000000372 0.000000305 0.000000139 31 6 0.000000193 0.000000161 -0.000000140 32 1 -0.000001224 0.000000965 0.000001290 33 1 -0.000000820 0.000000510 0.000000605 34 1 0.000000142 0.000000193 0.000000111 35 1 0.000000175 -0.000000541 -0.000000528 36 1 -0.000000395 -0.000001378 -0.000000957 37 1 -0.000000624 -0.000001178 -0.000000569 38 1 -0.000000718 -0.000000848 -0.000000332 39 1 0.000000354 0.000000431 0.000000141 40 1 0.000000404 0.000000127 -0.000000074 41 1 0.000000669 0.000000897 0.000000422 42 1 0.000000820 0.000000932 0.000000342 43 1 0.000000320 0.000000130 -0.000000036 44 1 -0.000000669 -0.000000258 0.000000062 45 1 -0.000000642 -0.000000297 0.000000093 46 1 0.000001058 0.000000024 -0.000000459 47 1 0.000001049 -0.000000505 -0.000000889 48 1 0.000001046 -0.000000079 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000054 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 54 DE= -3.87D-11 DEPred=-1.60D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00176 0.00239 0.00321 0.00346 0.00768 Eigenvalues --- 0.00970 0.01089 0.01298 0.01457 0.01633 Eigenvalues --- 0.01805 0.01886 0.02036 0.02063 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02204 0.02212 0.02215 0.02236 0.02242 Eigenvalues --- 0.02254 0.02264 0.02276 0.02299 0.02372 Eigenvalues --- 0.02447 0.02492 0.02708 0.03210 0.04380 Eigenvalues --- 0.04762 0.04772 0.05123 0.05424 0.05548 Eigenvalues --- 0.05626 0.05999 0.06362 0.06643 0.07346 Eigenvalues --- 0.07586 0.08352 0.08490 0.09567 0.12664 Eigenvalues --- 0.15265 0.15520 0.15796 0.15931 0.15966 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16013 0.16045 0.16165 0.16740 0.18696 Eigenvalues --- 0.19090 0.19396 0.20627 0.21899 0.22083 Eigenvalues --- 0.22243 0.22981 0.23404 0.23586 0.23822 Eigenvalues --- 0.24116 0.24686 0.24737 0.24941 0.24988 Eigenvalues --- 0.25029 0.25255 0.25798 0.25985 0.26905 Eigenvalues --- 0.27356 0.29086 0.29332 0.30450 0.31433 Eigenvalues --- 0.31987 0.33717 0.34120 0.34418 0.34507 Eigenvalues --- 0.34564 0.34681 0.34723 0.34824 0.35340 Eigenvalues --- 0.35420 0.35454 0.35486 0.35496 0.35542 Eigenvalues --- 0.35668 0.35958 0.35971 0.36300 0.37187 Eigenvalues --- 0.39283 0.40526 0.41099 0.42292 0.42563 Eigenvalues --- 0.43027 0.43972 0.45531 0.45846 0.46698 Eigenvalues --- 0.46877 0.46922 0.47089 0.47344 0.47747 Eigenvalues --- 0.47916 0.48208 0.49396 0.52066 0.52546 Eigenvalues --- 0.53347 0.53954 0.54515 0.56326 0.59513 Eigenvalues --- 0.64052 0.67876 1.27025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.15140308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36995 0.63005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 -0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.56385 0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 -0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 0.00000 2.26299 A6 1.78584 0.00000 -0.00000 0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 -0.00000 0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 0.00000 -0.00000 0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 0.00000 -0.00000 1.91142 A31 1.90451 0.00000 -0.00000 0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 -0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 -0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 -0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 -0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 -0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 -0.00000 -0.00000 0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 -0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 0.00000 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D115 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.841601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972133 6.683885 2 9 0 -2.022715 10.800293 2.799960 3 9 0 2.363352 9.401664 -0.057880 4 8 0 1.083665 8.433642 4.451397 5 7 0 1.115811 11.188028 5.100698 6 7 0 2.092491 10.915192 5.989035 7 7 0 2.736835 12.567169 4.584381 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757616 4.217059 11.984188 10 6 0 3.038579 11.766977 5.638117 11 6 0 1.518628 12.169510 4.271780 12 6 0 -0.113282 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348436 8.333695 4.370287 15 6 0 -1.349793 7.107172 3.450946 16 6 0 -1.467939 7.888969 5.800948 17 6 0 -2.181505 7.280190 8.044545 18 6 0 -0.860944 7.037298 7.767576 19 6 0 2.977499 4.699698 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110926 6.377378 10.061339 22 6 0 0.818098 5.803893 10.912874 23 6 0 2.015373 5.291673 10.394973 24 6 0 2.267396 5.364814 9.019367 25 6 0 1.329217 5.937615 8.175656 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172041 9.309951 1.960955 28 6 0 1.278442 9.746376 0.649444 29 6 0 0.303694 10.525242 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979987 11.816108 6.168296 33 1 0 0.898794 12.558096 3.475564 34 1 0 0.937434 8.020062 5.322183 35 1 0 -2.212722 8.960741 4.132445 36 1 0 -2.731551 7.071912 8.950872 37 1 0 -1.022455 6.792001 10.479761 38 1 0 0.628960 5.756680 11.979924 39 1 0 3.195450 4.970123 8.619781 40 1 0 1.519424 5.989358 7.109480 41 1 0 1.954073 8.706417 2.404508 42 1 0 0.422935 10.848261 -0.982151 43 1 0 -1.610940 11.481374 0.373717 44 1 0 -0.936741 11.089839 4.817264 45 1 0 -0.268733 10.108207 6.135431 46 1 0 -0.459642 6.501017 3.633317 47 1 0 -2.235862 6.493283 3.632626 48 1 0 -1.352903 7.413218 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895334 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428743 3.910765 5.599856 2.830064 0.000000 6 N 5.889411 5.207526 6.239337 3.088713 1.348142 7 N 7.615180 5.381388 5.631208 4.453841 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355303 9 N 9.345456 12.692566 13.184669 9.037285 10.146722 10 C 7.175860 5.882713 6.204436 4.042414 2.078711 11 C 6.595903 4.072115 5.207734 3.765390 1.346356 12 C 4.081864 3.015544 5.818298 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714430 3.809953 5.600357 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318386 9.529201 4.990240 5.899976 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574894 12.281267 8.002258 9.145333 20 C 3.981020 7.626404 9.492822 4.770564 6.023310 21 C 4.698408 8.714628 10.847440 6.093170 7.018205 22 C 6.072019 9.942515 11.648572 6.981174 7.928362 23 C 6.761971 10.214464 11.237227 6.787205 7.975310 24 C 6.292201 9.307551 9.934877 5.628967 7.112801 25 C 4.977261 7.986187 8.992230 4.490050 6.088329 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162395 30 C 6.908512 2.342898 3.605784 4.790581 4.731322 31 C 5.588276 1.354314 4.064524 3.680152 3.700755 32 H 7.951313 6.957730 6.870832 4.772577 3.120538 33 H 6.798873 3.475849 4.959155 4.242351 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180704 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227516 10.608648 6.054375 6.824108 37 H 4.422724 8.720451 11.371716 6.593322 7.268532 38 H 6.770981 10.804682 12.696565 8.003224 8.778400 39 H 7.117953 9.751433 9.779200 5.816444 7.441181 40 H 4.918269 7.366397 7.982926 3.637282 5.587869 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345506 2.553446 4.506269 5.759951 5.464940 44 H 4.159710 2.309262 6.124344 3.357273 2.074354 45 H 3.480446 3.831553 6.766401 2.732968 2.038050 46 H 4.210512 4.649888 5.477955 2.605013 5.157842 47 H 3.467482 4.391935 6.575050 3.931239 5.952275 48 H 4.608108 3.475539 4.880063 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400906 6.393857 0.000000 9 N 9.142181 11.203726 7.629444 0.000000 10 C 1.320518 1.357098 5.688203 9.888928 0.000000 11 C 2.202635 1.319046 5.642834 11.302026 2.083065 12 C 2.424727 3.598270 3.370553 10.047371 3.463701 13 C 3.299931 4.399370 2.972979 10.018956 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913521 3.170741 10.356380 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975399 8.007181 2.305106 7.757366 7.291875 18 C 5.188838 7.325041 1.377267 6.860369 6.489279 19 C 8.204566 10.327928 6.484383 1.161955 9.037683 20 C 5.575128 7.814124 2.460772 5.391485 6.785900 21 C 6.483090 8.741872 3.729975 4.830108 7.650625 22 C 7.210661 9.459032 4.874382 3.508066 8.265106 23 C 7.144383 9.338969 5.086785 2.591488 8.099642 24 C 6.326151 8.471328 4.247748 3.511162 7.281159 25 C 5.490006 7.670048 2.867021 4.833462 6.583502 26 C 4.052583 4.377411 4.430648 11.359814 4.677862 27 C 4.432771 4.465470 5.192091 11.536374 4.800257 28 C 5.526305 5.056433 6.541477 12.852862 5.662841 29 C 6.218789 5.539669 7.211679 13.937242 6.347832 30 C 5.954704 5.464545 6.689221 13.801448 6.255252 31 C 4.940245 4.905893 5.362567 12.578083 5.471471 32 H 2.099149 2.149024 6.299700 9.571812 1.081551 33 H 3.231344 2.146615 6.146479 12.253262 3.143435 34 H 3.187573 4.945541 1.946078 8.173039 4.307435 35 H 5.079534 6.140740 3.321553 10.945196 6.141513 36 H 6.842123 8.897603 3.348333 7.711062 8.143242 37 H 6.846182 9.068646 4.070300 5.634067 8.042631 38 H 8.040082 10.272291 5.833905 3.486967 9.063579 39 H 6.594026 8.614516 4.888418 3.493189 7.423756 40 H 5.084058 7.150232 2.517609 5.649187 6.152531 41 H 4.212681 4.502219 4.937282 10.732072 4.582511 42 H 7.168635 6.268577 8.285431 14.940511 7.177296 43 H 6.750389 6.149129 7.447539 14.710360 7.029474 44 H 3.252660 3.966346 4.092031 10.983483 4.115275 45 H 2.499607 4.181590 2.757100 9.226325 3.733250 46 H 5.616737 6.922442 2.988372 9.630097 6.632278 47 H 6.621222 7.907316 3.466603 10.528607 7.723573 48 H 6.082932 6.931982 4.178297 11.320467 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199319 4.781315 4.814830 3.912039 4.671491 18 C 6.650004 4.379669 4.270401 3.668769 4.344785 19 C 10.340004 8.969264 8.934649 8.918503 9.256072 20 C 7.357543 5.361034 5.284902 4.931626 5.474775 21 C 8.350044 6.404411 6.529796 6.143833 6.764961 22 C 9.225831 7.485391 7.597314 7.341608 7.879001 23 C 9.221979 7.678023 7.633456 7.540952 7.927162 24 C 8.330914 6.832275 6.601546 6.595638 6.864925 25 C 7.356130 5.632169 5.345030 5.233723 5.555884 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768735 4.660625 29 C 4.694484 5.077069 4.349244 5.121834 5.100187 30 C 4.385032 4.390930 3.847890 4.419906 4.641343 31 C 3.694946 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319613 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120556 5.739819 5.874175 4.948421 5.670952 37 H 8.597310 6.555490 6.819612 6.309418 7.043489 38 H 10.066349 8.347888 8.559977 8.273916 8.859050 39 H 8.576014 7.290279 6.944093 7.072391 7.207154 40 H 6.800502 5.141260 4.625521 4.606921 4.781924 41 H 3.958451 3.814231 2.720998 3.861318 3.816824 42 H 5.527208 6.124726 5.433032 6.173280 6.065530 43 H 5.046050 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169096 46 H 6.037633 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429535 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552615 12.926352 9.551940 30 C 5.866609 8.207757 7.960501 12.739920 9.094976 31 C 4.524248 6.845509 6.606872 11.496175 7.764935 32 H 6.725865 7.877743 6.987799 8.813967 7.070898 33 H 5.727965 7.630211 7.210912 11.262526 8.065105 34 H 2.456059 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603310 2.937507 37 H 4.826291 2.740804 2.728041 4.582952 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682801 4.594298 2.149949 41 H 4.890214 7.137727 6.282736 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764535 8.659183 13.630700 9.868274 44 H 3.390483 5.145697 5.013300 9.889695 6.133424 45 H 2.544600 3.911661 3.527760 8.134139 4.477007 46 H 2.764363 4.799047 4.188166 8.566978 5.082375 47 H 2.690588 4.481875 4.391374 9.420247 5.574251 48 H 3.434104 5.704705 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038602 9.082121 9.040803 7.933326 6.720646 27 C 8.709891 9.620528 9.380321 8.159969 7.072472 28 C 10.092783 11.004231 10.740707 9.499039 8.435230 29 C 10.848352 11.859511 11.722819 10.536137 9.391049 30 C 10.325773 11.436400 11.462141 10.369934 9.136576 31 C 8.970666 10.104615 10.190678 9.150106 7.885570 32 H 7.840353 8.285849 8.018277 7.258151 6.753722 33 H 9.088082 10.046858 10.095835 9.184232 8.130615 34 H 5.124165 6.015103 5.859971 4.742184 3.554207 35 H 6.800228 8.070054 8.399887 7.542159 6.167023 36 H 2.929708 4.249391 5.271429 5.282835 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265332 9.061312 8.689751 7.417604 6.431396 42 H 11.926126 12.926462 12.761288 11.554245 10.430782 43 H 11.052187 12.215066 12.324290 11.278345 10.012394 44 H 7.098562 8.256945 8.569980 7.791025 6.554294 45 H 5.418186 6.521678 6.823477 6.103181 4.910173 46 H 6.438661 7.423648 7.301247 6.143064 4.914293 47 H 6.771790 7.924894 8.077512 7.111242 5.801523 48 H 7.828308 8.929712 8.929466 7.816222 6.535087 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645096 6.483816 7.257123 7.265018 33 H 3.118534 3.594322 4.004604 4.031078 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338135 9.150188 10.519392 11.160748 10.513844 38 H 10.060632 10.644266 12.029933 12.855627 12.386488 39 H 8.159277 8.201723 9.487560 10.617624 10.592942 40 H 5.900336 6.136312 7.476987 8.482166 8.319591 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962244 4.031719 45 H 3.458956 4.487682 5.711455 6.130629 5.424678 46 H 3.320377 3.653668 4.738860 5.444906 5.226988 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937914 4.899515 0.000000 35 H 2.823115 7.116703 4.801457 3.496261 0.000000 36 H 7.842289 8.677261 8.559008 5.246697 5.201356 37 H 9.136166 8.297879 9.273501 5.652425 6.812385 38 H 11.039086 9.039970 10.892943 7.038719 8.940028 39 H 9.449526 7.313876 9.450658 5.027416 8.081432 40 H 7.127296 6.394624 7.532519 2.767111 5.623235 41 H 3.368335 5.285888 4.134756 3.165038 4.518034 42 H 3.389608 8.044765 4.798041 6.928784 6.055453 43 H 2.134963 8.059011 4.132740 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574911 45 H 4.098062 4.579261 3.799996 2.544908 3.017900 46 H 4.248061 7.374728 6.209544 2.666756 3.061480 47 H 4.429976 8.567314 6.828813 3.905825 2.517678 48 H 3.069203 7.874697 5.717749 3.760575 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310165 0.000000 38 H 4.711478 2.459584 0.000000 39 H 6.297339 4.956762 4.300709 0.000000 40 H 4.757462 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816713 10.106704 7.357345 5.450513 42 H 11.084969 12.244093 13.927743 11.594673 9.501880 43 H 9.709105 11.156552 13.133671 11.554018 9.237528 44 H 6.037532 7.109334 9.066295 8.305725 6.107529 45 H 4.817807 5.517112 7.341644 6.676261 4.594692 46 H 5.810670 6.875698 8.450144 6.369314 4.032643 47 H 5.372547 6.960233 8.855912 7.529335 5.142434 48 H 6.701204 8.108444 9.920199 8.081968 5.695516 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492819 6.401564 6.062544 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816773 48 H 3.550839 5.138575 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436259357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3139 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2599 481. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000130 -0.000001141 -0.000000875 2 9 -0.000000064 -0.000000327 -0.000000227 3 9 0.000001020 0.000001386 0.000000610 4 8 0.000000262 0.000000374 0.000000144 5 7 -0.000000713 0.000000390 0.000000451 6 7 -0.000000781 0.000000373 0.000000851 7 7 -0.000001155 0.000000838 0.000001058 8 7 0.000000095 -0.000000428 -0.000000254 9 7 -0.000000197 0.000000068 0.000000241 10 6 -0.000000993 0.000000769 0.000001114 11 6 -0.000000749 0.000000571 0.000000758 12 6 -0.000000537 -0.000000126 0.000000155 13 6 0.000000111 0.000000070 0.000000012 14 6 0.000000326 -0.000000349 -0.000000425 15 6 0.000000891 -0.000000229 -0.000000604 16 6 0.000000062 -0.000000551 -0.000000568 17 6 -0.000000128 -0.000001132 -0.000000778 18 6 -0.000000095 -0.000000698 -0.000000431 19 6 -0.000000341 0.000000051 -0.000000022 20 6 -0.000000143 -0.000000493 -0.000000451 21 6 -0.000000430 -0.000000771 -0.000000405 22 6 -0.000000369 -0.000000658 -0.000000260 23 6 -0.000000161 -0.000000208 -0.000000078 24 6 0.000000063 0.000000075 0.000000060 25 6 0.000000154 -0.000000115 -0.000000068 26 6 0.000000322 0.000000289 0.000000103 27 6 0.000000602 0.000000746 0.000000280 28 6 0.000000739 0.000000973 0.000000385 29 6 0.000000693 0.000000735 0.000000288 30 6 0.000000411 0.000000313 0.000000029 31 6 0.000000199 0.000000105 -0.000000026 32 1 -0.000001135 0.000000986 0.000001329 33 1 -0.000000702 0.000000416 0.000000759 34 1 0.000000177 0.000000193 0.000000084 35 1 0.000000179 -0.000000569 -0.000000534 36 1 -0.000000397 -0.000001403 -0.000000916 37 1 -0.000000677 -0.000001086 -0.000000550 38 1 -0.000000709 -0.000000807 -0.000000332 39 1 0.000000281 0.000000410 0.000000173 40 1 0.000000359 0.000000109 -0.000000074 41 1 0.000000658 0.000000914 0.000000407 42 1 0.000000812 0.000000930 0.000000360 43 1 0.000000307 0.000000132 -0.000000037 44 1 -0.000000604 -0.000000292 0.000000067 45 1 -0.000000628 -0.000000275 0.000000097 46 1 0.000001036 0.000000019 -0.000000467 47 1 0.000001032 -0.000000509 -0.000000885 48 1 0.000001048 -0.000000070 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 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 0.000000128 RMS 0.000000029 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 55 DE= 4.41D-11 DEPred=-2.84D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00223 0.00263 0.00319 0.00360 0.00767 Eigenvalues --- 0.00977 0.01054 0.01312 0.01417 0.01633 Eigenvalues --- 0.01805 0.01885 0.02030 0.02063 0.02078 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02202 0.02212 0.02214 0.02236 0.02240 Eigenvalues --- 0.02257 0.02263 0.02277 0.02297 0.02370 Eigenvalues --- 0.02454 0.02493 0.02709 0.03207 0.04402 Eigenvalues --- 0.04753 0.04866 0.05106 0.05382 0.05540 Eigenvalues --- 0.05624 0.05997 0.06335 0.06594 0.07294 Eigenvalues --- 0.07563 0.08320 0.08476 0.09554 0.12621 Eigenvalues --- 0.14851 0.15529 0.15748 0.15919 0.15954 Eigenvalues --- 0.15997 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16013 0.16042 0.16138 0.16665 0.18632 Eigenvalues --- 0.19083 0.19353 0.20715 0.21946 0.22147 Eigenvalues --- 0.22245 0.22989 0.23362 0.23551 0.23792 Eigenvalues --- 0.24118 0.24681 0.24748 0.24944 0.24991 Eigenvalues --- 0.25026 0.25243 0.25761 0.25963 0.26885 Eigenvalues --- 0.27201 0.29062 0.29293 0.30444 0.31442 Eigenvalues --- 0.31951 0.33747 0.34160 0.34394 0.34507 Eigenvalues --- 0.34559 0.34639 0.34716 0.34824 0.35344 Eigenvalues --- 0.35421 0.35455 0.35470 0.35498 0.35545 Eigenvalues --- 0.35668 0.35912 0.35969 0.36274 0.37054 Eigenvalues --- 0.39204 0.40462 0.41062 0.42307 0.42497 Eigenvalues --- 0.43101 0.43927 0.45536 0.45879 0.46776 Eigenvalues --- 0.46829 0.46898 0.47034 0.47372 0.47860 Eigenvalues --- 0.47927 0.48190 0.49194 0.52057 0.52591 Eigenvalues --- 0.53096 0.53925 0.54516 0.56287 0.59515 Eigenvalues --- 0.63943 0.67751 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.53002491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22718647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.384639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972143 6.683887 2 9 0 -2.022718 10.800283 2.799957 3 9 0 2.363363 9.401678 -0.057874 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115800 11.188036 5.100698 6 7 0 2.092484 10.915205 5.989032 7 7 0 2.736811 12.567194 4.584383 8 7 0 -0.483742 7.382290 6.488683 9 7 0 3.757605 4.217034 11.984185 10 6 0 3.038564 11.767000 5.638115 11 6 0 1.518606 12.169526 4.271783 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333689 4.370284 15 6 0 -1.349778 7.107164 3.450945 16 6 0 -1.467935 7.888966 5.800946 17 6 0 -2.181498 7.280202 8.044548 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977490 4.699678 11.271013 20 6 0 0.126035 6.446913 8.681543 21 6 0 -0.110904 6.377418 10.061344 22 6 0 0.818116 5.803927 10.912879 23 6 0 2.015368 5.291658 10.394971 24 6 0 2.267372 5.364758 9.019360 25 6 0 1.329196 5.937565 8.175649 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172047 9.309958 1.960959 28 6 0 1.278450 9.746385 0.649448 29 6 0 0.303699 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979972 11.816137 6.168293 33 1 0 0.898767 12.558108 3.475570 34 1 0 0.937439 8.020063 5.322184 35 1 0 -2.212719 8.960730 4.132438 36 1 0 -2.731542 7.071929 8.950878 37 1 0 -1.022414 6.792080 10.479769 38 1 0 0.628995 5.756747 11.979933 39 1 0 3.195408 4.970030 8.619769 40 1 0 1.519388 5.989277 7.109469 41 1 0 1.954082 8.706428 2.404513 42 1 0 0.422941 10.848265 -0.982148 43 1 0 -1.610941 11.481367 0.373715 44 1 0 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6.318380 9.529201 4.990237 5.899965 18 C 2.541608 6.339323 8.787723 4.090026 5.314917 19 C 8.186564 11.574898 12.281272 8.002262 9.145352 20 C 3.981020 7.626404 9.492823 4.770565 6.023316 21 C 4.698409 8.714615 10.847429 6.093156 7.018181 22 C 6.072019 9.942505 11.648563 6.981164 7.928347 23 C 6.761970 10.214467 11.237230 6.787208 7.975326 24 C 6.292199 9.307566 9.934894 5.628986 7.112847 25 C 4.977259 7.986202 8.992246 4.490071 6.088374 26 C 5.254871 2.374472 3.622399 2.352801 3.023924 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790582 4.731318 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951302 6.957725 6.870822 4.772581 3.120538 33 H 6.798852 3.475842 4.959165 4.242359 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449983 7.227509 10.608648 6.054372 6.824094 37 H 4.422724 8.720425 11.371693 6.593297 7.268479 38 H 6.770982 10.804666 12.696549 8.003207 8.778368 39 H 7.117950 9.751457 9.779228 5.816475 7.441252 40 H 4.918265 7.366423 7.982956 3.637324 5.587946 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345500 2.553446 4.506269 5.759951 5.464936 44 H 4.159688 2.309264 6.124346 3.357273 2.074354 45 H 3.480430 3.831556 6.766399 2.732967 2.038050 46 H 4.210521 4.649891 5.477961 2.605013 5.157843 47 H 3.467498 4.391935 6.575052 3.931239 5.952275 48 H 4.608118 3.475543 4.880063 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393867 0.000000 9 N 9.142209 11.203761 7.629444 0.000000 10 C 1.320518 1.357098 5.688215 9.888964 0.000000 11 C 2.202635 1.319045 5.642842 11.302052 2.083065 12 C 2.424727 3.598270 3.370556 10.047382 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284465 14 C 4.596135 5.887071 2.477994 10.049374 5.713208 15 C 5.726450 6.913524 3.170736 10.356370 6.764269 16 C 4.676546 6.406695 1.303203 8.889420 5.947622 17 C 5.975392 8.007171 2.305106 7.757363 7.291867 18 C 5.188842 7.325043 1.377267 6.860368 6.489284 19 C 8.204592 10.327959 6.484382 1.161955 9.037716 20 C 5.575138 7.814135 2.460772 5.391484 6.785913 21 C 6.483067 8.741848 3.729971 4.830108 7.650602 22 C 7.210647 9.459018 4.874379 3.508066 8.265093 23 C 7.144405 9.338995 5.086785 2.591488 8.099671 24 C 6.326209 8.471391 4.247751 3.511161 7.281226 25 C 5.490063 7.670107 2.867024 4.833461 6.583565 26 C 4.052579 4.377410 4.430649 11.359819 4.677858 27 C 4.432764 4.465471 5.192093 11.536379 4.800252 28 C 5.526297 5.056432 6.541477 12.852867 5.662834 29 C 6.218781 5.539664 7.211680 13.937247 6.347824 30 C 5.954698 5.464539 6.689222 13.801453 6.255245 31 C 4.940241 4.905888 5.362568 12.578087 5.471466 32 H 2.099149 2.149025 6.299714 9.571856 1.081551 33 H 3.231344 2.146615 6.146484 12.253286 3.143435 34 H 3.187579 4.945552 1.946080 8.173042 4.307445 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842114 8.897589 3.348333 7.711058 8.143231 37 H 6.846128 9.068588 4.070293 5.634068 8.042574 38 H 8.040048 10.272255 5.833901 3.486967 9.063544 39 H 6.594113 8.614613 4.888422 3.493188 7.423858 40 H 5.084150 7.150327 2.517616 5.649188 6.152631 41 H 4.212675 4.502224 4.937284 10.732077 4.582509 42 H 7.168627 6.268571 8.285431 14.940516 7.177287 43 H 6.750384 6.149121 7.447539 14.710365 7.029466 44 H 3.252660 3.966345 4.092031 10.983491 4.115275 45 H 2.499608 4.181589 2.757104 9.226334 3.733251 46 H 5.616737 6.922448 2.988364 9.630084 6.632282 47 H 6.621223 7.907319 3.466598 10.528595 7.723575 48 H 6.082929 6.931983 4.178292 11.320456 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520202 1.502948 2.479452 17 C 7.199306 4.781302 4.814825 3.912039 4.671497 18 C 6.650004 4.379664 4.270399 3.668768 4.344784 19 C 10.340028 8.969273 8.934653 8.918502 9.256063 20 C 7.357550 5.361035 5.284903 4.931625 5.474771 21 C 8.350020 6.404389 6.529782 6.143828 6.764962 22 C 9.225816 7.485375 7.597305 7.341604 7.879000 23 C 9.221999 7.678030 7.633459 7.540951 7.927154 24 C 8.330966 6.832304 6.601563 6.595641 6.864911 25 C 7.356179 5.632200 5.345048 5.233726 5.555870 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531400 3.620878 3.664964 28 C 4.364700 4.718062 3.806380 4.768735 4.660628 29 C 4.694483 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614541 7.613452 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319622 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120541 5.739805 5.874170 4.948421 5.670959 37 H 8.597255 6.555445 6.819585 6.309409 7.043494 38 H 10.066316 8.347859 8.559960 8.273910 8.859052 39 H 8.576094 7.290325 6.944121 7.072396 7.207136 40 H 6.800583 5.141315 4.625556 4.606927 4.781901 41 H 3.958457 3.814230 2.720999 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065533 43 H 5.046044 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237143 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573416 8.982521 8.552613 12.926356 9.551940 30 C 5.866607 8.207753 7.960499 12.739925 9.094976 31 C 4.524246 6.845504 6.606870 11.496179 7.764935 32 H 6.725869 7.877738 6.987806 8.814007 7.070914 33 H 5.727962 7.630196 7.210909 11.262546 8.065109 34 H 2.456058 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510042 8.764531 8.659181 13.630704 9.868274 44 H 3.390477 5.145680 5.013292 9.889702 6.133422 45 H 2.544598 3.911647 3.527755 8.134146 4.477006 46 H 2.764362 4.799052 4.188163 8.566965 5.082368 47 H 2.690590 4.481886 4.391375 9.420237 5.574248 48 H 3.434104 5.704710 5.401273 10.236038 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038589 9.082111 9.040806 7.933342 6.720663 27 C 8.709879 9.620519 9.380325 8.159985 7.072489 28 C 10.092771 11.004221 10.740711 9.499055 8.435246 29 C 10.848340 11.859502 11.722822 10.536153 9.391064 30 C 10.325761 11.436390 11.462144 10.369949 9.136591 31 C 8.970654 10.104605 10.190681 9.150121 7.885585 32 H 7.840331 8.285837 8.018311 7.258228 6.753792 33 H 9.088058 10.046842 10.095851 9.184278 8.130658 34 H 5.124153 6.015094 5.859974 4.742201 3.554227 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061303 8.689755 7.417621 6.431415 42 H 11.926114 12.926453 12.761291 11.554261 10.430797 43 H 11.052175 12.215057 12.324292 11.278359 10.012408 44 H 7.098537 8.256927 8.569984 7.791051 6.554320 45 H 5.418161 6.521660 6.823483 6.103210 4.910204 46 H 6.438661 7.423645 7.301235 6.143045 4.914274 47 H 6.771799 7.924898 8.077503 7.111221 5.801502 48 H 7.828307 8.929709 8.929458 7.816209 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645090 6.483807 7.257114 7.265010 33 H 3.118538 3.594330 4.004612 4.031081 3.601441 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338110 9.150164 10.519368 11.160724 10.513819 38 H 10.060615 10.644250 12.029917 12.855611 12.386472 39 H 8.159305 8.201751 9.487588 10.617650 10.592968 40 H 5.900368 6.136345 7.477017 8.482194 8.319618 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653674 4.738866 5.444912 5.226993 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663787 3.188631 3.929215 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937924 4.899524 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842284 8.677253 8.558990 5.246694 5.201356 37 H 9.136140 8.297822 9.273447 5.652402 6.812376 38 H 11.039069 9.039935 10.892910 7.038704 8.940023 39 H 9.449551 7.313991 9.450729 5.027444 8.081439 40 H 7.127324 6.394732 7.532592 2.767154 5.623243 41 H 3.368335 5.285884 4.134766 3.165038 4.518034 42 H 3.389608 8.044754 4.798044 6.928784 6.055452 43 H 2.134963 8.059002 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017905 46 H 4.248065 7.374732 6.209551 2.666751 3.061480 47 H 4.429977 8.567317 6.828814 3.905822 2.517677 48 H 3.069206 7.874695 5.717751 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310182 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816690 10.106688 7.357375 5.450548 42 H 11.084967 12.244069 13.927727 11.594699 9.501907 43 H 9.709100 11.156527 13.133654 11.554043 9.237553 44 H 6.037514 7.109287 9.066265 8.305766 6.107576 45 H 4.817792 5.517063 7.341614 6.676306 4.594747 46 H 5.810676 6.875703 8.450145 6.369289 4.032613 47 H 5.372560 6.960253 8.855923 7.529304 5.142398 48 H 6.701211 8.108447 9.920199 8.081950 5.695497 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401570 6.062549 4.763050 4.394181 47 H 4.895080 6.879769 5.990999 4.921320 4.816774 48 H 3.550837 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434276403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000015 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2654 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2604 2512. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000103 -0.000001179 -0.000000808 2 9 -0.000000034 -0.000000333 -0.000000235 3 9 0.000001051 0.000001368 0.000000582 4 8 0.000000333 0.000000383 0.000000123 5 7 -0.000000725 0.000000228 0.000000699 6 7 -0.000000939 0.000000519 0.000000628 7 7 -0.000000807 0.000000853 0.000001177 8 7 0.000000040 -0.000000324 -0.000000544 9 7 -0.000000287 0.000000140 0.000000160 10 6 -0.000001001 0.000000821 0.000001074 11 6 -0.000000943 0.000000366 0.000000834 12 6 -0.000000377 0.000000008 0.000000127 13 6 0.000000005 0.000000002 -0.000000001 14 6 0.000000344 -0.000000302 -0.000000431 15 6 0.000000825 -0.000000215 -0.000000587 16 6 0.000000173 -0.000000635 -0.000000447 17 6 -0.000000338 -0.000001092 -0.000000777 18 6 -0.000000098 -0.000000690 -0.000000410 19 6 -0.000000177 -0.000000067 0.000000116 20 6 -0.000000122 -0.000000521 -0.000000332 21 6 -0.000000448 -0.000000815 -0.000000345 22 6 -0.000000557 -0.000000589 -0.000000297 23 6 -0.000000123 -0.000000229 -0.000000018 24 6 0.000000124 0.000000086 0.000000021 25 6 0.000000158 -0.000000047 -0.000000184 26 6 0.000000328 0.000000296 0.000000051 27 6 0.000000542 0.000000732 0.000000385 28 6 0.000000767 0.000000962 0.000000386 29 6 0.000000692 0.000000748 0.000000243 30 6 0.000000349 0.000000314 0.000000142 31 6 0.000000229 0.000000096 -0.000000043 32 1 -0.000001151 0.000000988 0.000001310 33 1 -0.000000751 0.000000497 0.000000656 34 1 0.000000181 0.000000185 0.000000089 35 1 0.000000198 -0.000000571 -0.000000524 36 1 -0.000000401 -0.000001387 -0.000000928 37 1 -0.000000649 -0.000001145 -0.000000556 38 1 -0.000000715 -0.000000837 -0.000000311 39 1 0.000000344 0.000000418 0.000000152 40 1 0.000000392 0.000000123 -0.000000079 41 1 0.000000655 0.000000915 0.000000404 42 1 0.000000819 0.000000937 0.000000330 43 1 0.000000306 0.000000139 -0.000000045 44 1 -0.000000631 -0.000000294 0.000000079 45 1 -0.000000633 -0.000000286 0.000000047 46 1 0.000001048 0.000000025 -0.000000466 47 1 0.000001058 -0.000000507 -0.000000894 48 1 0.000001049 -0.000000088 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 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 0.000000167 RMS 0.000000036 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 56 DE= -2.73D-11 DEPred=-8.38D-12 R= 3.25D+00 Trust test= 3.25D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00239 0.00320 0.00348 0.00766 Eigenvalues --- 0.00973 0.01072 0.01301 0.01439 0.01633 Eigenvalues --- 0.01805 0.01885 0.02033 0.02062 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02203 0.02212 0.02215 0.02236 0.02241 Eigenvalues --- 0.02256 0.02263 0.02276 0.02298 0.02372 Eigenvalues --- 0.02447 0.02492 0.02708 0.03207 0.04382 Eigenvalues --- 0.04758 0.04805 0.05118 0.05396 0.05545 Eigenvalues --- 0.05623 0.05996 0.06356 0.06617 0.07303 Eigenvalues --- 0.07585 0.08333 0.08484 0.09553 0.12648 Eigenvalues --- 0.15183 0.15532 0.15791 0.15928 0.15966 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16015 0.16040 0.16148 0.16738 0.18665 Eigenvalues --- 0.19089 0.19351 0.20627 0.21943 0.22118 Eigenvalues --- 0.22246 0.22975 0.23382 0.23545 0.23813 Eigenvalues --- 0.24120 0.24684 0.24757 0.24936 0.24986 Eigenvalues --- 0.25035 0.25251 0.25772 0.26003 0.26881 Eigenvalues --- 0.27273 0.29076 0.29314 0.30455 0.31435 Eigenvalues --- 0.31979 0.33726 0.34091 0.34389 0.34506 Eigenvalues --- 0.34566 0.34624 0.34704 0.34824 0.35343 Eigenvalues --- 0.35421 0.35455 0.35478 0.35495 0.35542 Eigenvalues --- 0.35666 0.35923 0.35967 0.36271 0.37138 Eigenvalues --- 0.39274 0.40500 0.41074 0.42275 0.42533 Eigenvalues --- 0.43114 0.43966 0.45532 0.45927 0.46576 Eigenvalues --- 0.46841 0.46941 0.47028 0.47330 0.47785 Eigenvalues --- 0.47943 0.48202 0.49199 0.52056 0.52501 Eigenvalues --- 0.53257 0.53924 0.54517 0.56314 0.59526 Eigenvalues --- 0.64026 0.67836 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.62444294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19898022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 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2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 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-3.12425 D102 0.01265 -0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.968050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972125 6.683883 2 9 0 -2.022712 10.800300 2.799964 3 9 0 2.363342 9.401654 -0.057887 4 8 0 1.083662 8.433639 4.451395 5 7 0 1.115821 11.188021 5.100697 6 7 0 2.092496 10.915184 5.989038 7 7 0 2.736854 12.567153 4.584380 8 7 0 -0.483746 7.382303 6.488688 9 7 0 3.757625 4.217080 11.984190 10 6 0 3.038591 11.766963 5.638119 11 6 0 1.518645 12.169499 4.271777 12 6 0 -0.113277 10.433299 5.104930 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348439 8.333700 4.370289 15 6 0 -1.349804 7.107179 3.450945 16 6 0 -1.467942 7.888971 5.800950 17 6 0 -2.181510 7.280180 8.044542 18 6 0 -0.860947 7.037297 7.767576 19 6 0 2.977504 4.699714 11.271018 20 6 0 0.126031 6.446917 8.681545 21 6 0 -0.110942 6.377350 10.061336 22 6 0 0.818084 5.803869 10.912872 23 6 0 2.015376 5.291683 10.394975 24 6 0 2.267413 5.364854 9.019374 25 6 0 1.329231 5.937650 8.175662 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172035 9.309946 1.960952 28 6 0 1.278435 9.746371 0.649440 29 6 0 0.303688 10.525241 0.045847 30 6 0 -0.815982 10.874537 0.793111 31 6 0 -0.919922 10.436974 2.102818 32 1 0 3.979997 11.816090 6.168302 33 1 0 0.898815 12.558085 3.475557 34 1 0 0.937432 8.020060 5.322182 35 1 0 -2.212724 8.960749 4.132450 36 1 0 -2.731559 7.071898 8.950867 37 1 0 -1.022485 6.791945 10.479756 38 1 0 0.628935 5.756633 11.979919 39 1 0 3.195479 4.970190 8.619791 40 1 0 1.519450 5.989415 7.109489 41 1 0 1.954066 8.706408 2.404502 42 1 0 0.422929 10.848259 -0.982152 43 1 0 -1.610940 11.481380 0.373721 44 1 0 -0.936733 11.089844 4.817266 45 1 0 -0.268728 10.108207 6.135430 46 1 0 -0.459654 6.501020 3.633312 47 1 0 -2.235875 6.493292 3.632628 48 1 0 -1.352917 7.413226 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895340 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643136 4.240032 4.786257 0.000000 5 N 5.428755 3.910766 5.599858 2.830062 0.000000 6 N 5.889419 5.207527 6.239346 3.088715 1.348142 7 N 7.615192 5.381392 5.631211 4.453837 2.190054 8 N 2.554263 5.259069 7.418985 2.777164 4.355299 9 N 9.345456 12.692561 13.184668 9.037281 10.146706 10 C 7.175870 5.882716 6.204445 4.042414 2.078711 11 C 6.595917 4.072119 5.207732 3.765386 1.346356 12 C 4.081875 3.015543 5.818299 2.420415 1.442326 13 C 4.030194 2.884441 4.876901 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714424 3.809951 5.600354 2.946550 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248519 17 C 1.714132 6.318390 9.529202 4.990243 5.899986 18 C 2.541608 6.339327 8.787724 4.090028 5.314920 19 C 8.186566 11.574889 12.281267 8.002255 9.145319 20 C 3.981020 7.626404 9.492824 4.770565 6.023307 21 C 4.698408 8.714636 10.847450 6.093180 7.018223 22 C 6.072018 9.942520 11.648580 6.981182 7.928374 23 C 6.761972 10.214461 11.237227 6.787203 7.975299 24 C 6.292202 9.307540 9.934869 5.628955 7.112768 25 C 4.977262 7.986177 8.992221 4.490036 6.088297 26 C 5.254879 2.374471 3.622399 2.352801 3.023928 27 C 6.417188 3.623743 2.345918 2.641597 3.659007 28 C 7.585368 4.078370 1.340210 4.026918 4.681719 29 C 7.825732 3.615655 2.348485 4.938827 5.162397 30 C 6.908515 2.342898 3.605785 4.790582 4.731324 31 C 5.588279 1.354314 4.064524 3.680152 3.700757 32 H 7.951320 6.957733 6.870844 4.772578 3.120538 33 H 6.798887 3.475853 4.959145 4.242344 2.136643 34 H 4.129968 4.780562 5.734733 0.975038 3.180701 35 H 2.836822 2.279379 6.220426 3.353466 4.120370 36 H 2.449981 7.227521 10.608649 6.054378 6.824120 37 H 4.422722 8.720468 11.371733 6.593341 7.268570 38 H 6.770980 10.804692 12.696579 8.003237 8.778424 39 H 7.117954 9.751415 9.779183 5.816423 7.441131 40 H 4.918271 7.366379 7.982907 3.637252 5.587815 41 H 6.558437 4.511712 2.591184 2.240932 3.759059 42 H 8.859642 4.504206 2.590779 5.982508 6.131606 43 H 7.345509 2.553446 4.506269 5.759952 5.464942 44 H 4.159724 2.309262 6.124344 3.357273 2.074355 45 H 3.480458 3.831551 6.766401 2.732968 2.038050 46 H 4.210506 4.649885 5.477950 2.605015 5.157841 47 H 3.467470 4.391934 6.575048 3.931240 5.952274 48 H 4.608102 3.475536 4.880061 3.343436 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400900 6.393850 0.000000 9 N 9.142161 11.203700 7.629444 0.000000 10 C 1.320518 1.357098 5.688196 9.888901 0.000000 11 C 2.202635 1.319046 5.642829 11.302006 2.083065 12 C 2.424726 3.598270 3.370550 10.047362 3.463700 13 C 3.299933 4.399370 2.972978 10.018952 4.284465 14 C 4.596134 5.887069 2.477996 10.049375 5.713206 15 C 5.726452 6.913520 3.170746 10.356388 6.764269 16 C 4.676544 6.406694 1.303203 8.889420 5.947619 17 C 5.975406 8.007191 2.305106 7.757367 7.291882 18 C 5.188838 7.325041 1.377267 6.860369 6.489278 19 C 8.204548 10.327905 6.484382 1.161955 9.037659 20 C 5.575122 7.814118 2.460772 5.391485 6.785892 21 C 6.483108 8.741891 3.729978 4.830108 7.650643 22 C 7.210673 9.459043 4.874384 3.508066 8.265117 23 C 7.144368 9.338951 5.086785 2.591488 8.099623 24 C 6.326112 8.471284 4.247746 3.511161 7.281112 25 C 5.489967 7.670008 2.867018 4.833461 6.583459 26 C 4.052588 4.377412 4.430648 11.359811 4.677866 27 C 4.432778 4.465471 5.192092 11.536372 4.800263 28 C 5.526313 5.056436 6.541477 12.852860 5.662850 29 C 6.218795 5.539673 7.211679 13.937238 6.347840 30 C 5.954709 5.464550 6.689221 13.801444 6.255259 31 C 4.940249 4.905897 5.362567 12.578078 5.471476 32 H 2.099149 2.149025 6.299692 9.571780 1.081551 33 H 3.231344 2.146615 6.146474 12.253244 3.143435 34 H 3.187572 4.945536 1.946078 8.173035 4.307432 35 H 5.079533 6.140741 3.321553 10.945195 6.141513 36 H 6.842133 8.897616 3.348334 7.711066 8.143252 37 H 6.846222 9.068689 4.070305 5.634066 8.042673 38 H 8.040106 10.272317 5.833907 3.486968 9.063605 39 H 6.593966 8.614449 4.888414 3.493189 7.423686 40 H 5.083994 7.150167 2.517603 5.649187 6.152462 41 H 4.212690 4.502219 4.937282 10.732070 4.582518 42 H 7.168642 6.268582 8.285431 14.940508 7.177305 43 H 6.750394 6.149135 7.447538 14.710356 7.029480 44 H 3.252658 3.966348 4.092030 10.983474 4.115275 45 H 2.499604 4.181590 2.757096 9.226315 3.733249 46 H 5.616740 6.922439 2.988379 9.630108 6.632279 47 H 6.621223 7.907315 3.466608 10.528617 7.723573 48 H 6.082935 6.931982 4.178302 11.320476 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789910 2.544335 1.564404 0.000000 15 C 5.876126 3.915066 2.558298 1.532824 0.000000 16 C 5.438841 2.965327 2.520204 1.502949 2.479451 17 C 7.199330 4.781325 4.814834 3.912039 4.671488 18 C 6.650006 4.379672 4.270403 3.668770 4.344787 19 C 10.339987 8.969256 8.934645 8.918503 9.256080 20 C 7.357539 5.361034 5.284903 4.931627 5.474780 21 C 8.350063 6.404428 6.529806 6.143837 6.764962 22 C 9.225843 7.485402 7.597322 7.341611 7.879004 23 C 9.221966 7.678018 7.633453 7.540952 7.927170 24 C 8.330878 6.832253 6.601534 6.595637 6.864937 25 C 7.356096 5.632147 5.345017 5.233721 5.555896 26 C 3.298953 2.513351 1.523504 2.534425 2.996704 27 C 3.692844 3.577506 2.531400 3.620877 3.664960 28 C 4.364697 4.718063 3.806380 4.768734 4.660623 29 C 4.694485 5.077069 4.349244 5.121833 5.100184 30 C 4.385034 4.390930 3.847890 4.419905 4.641340 31 C 3.694948 3.108595 2.562016 3.122309 3.617980 32 H 3.127292 4.449468 5.211949 6.614539 7.613452 33 H 1.081274 2.862499 3.565361 4.867866 5.896547 34 H 4.319607 2.641005 1.922197 2.495932 3.092948 35 H 4.923272 2.742589 2.168246 1.093959 2.155181 36 H 8.120570 5.739830 5.874179 4.948420 5.670947 37 H 8.597351 6.555523 6.819631 6.309425 7.043486 38 H 10.066374 8.347907 8.559989 8.273920 8.859050 39 H 8.575958 7.290245 6.944073 7.072387 7.207169 40 H 6.800446 5.141222 4.625496 4.606916 4.781941 41 H 3.958448 3.814232 2.720999 3.861317 3.816822 42 H 5.527209 6.124727 5.433032 6.173279 6.065527 43 H 5.046053 5.072062 4.696866 5.094051 5.354544 44 H 2.737169 1.091734 2.187179 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037629 4.212891 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028170 2.501874 3.717027 1.401721 22 C 5.975392 4.405039 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539160 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484479 3.718940 1.401057 26 C 3.860924 6.241459 5.756236 10.303386 6.767302 27 C 4.871779 7.237146 6.558570 10.544728 7.379528 28 C 6.126220 8.528825 7.910999 11.881645 8.759517 29 C 6.573416 8.982525 8.552616 12.926349 9.551941 30 C 5.866609 8.207760 7.960502 12.739917 9.094976 31 C 4.524248 6.845512 6.606873 11.496172 7.764935 32 H 6.725864 7.877749 6.987796 8.813939 7.070889 33 H 5.727967 7.630223 7.210915 11.262510 8.065102 34 H 2.456059 4.205528 3.190603 7.111627 3.797166 35 H 2.118325 4.257904 4.329101 9.800716 5.699420 36 H 3.490891 1.080445 2.213721 6.603313 2.937508 37 H 4.826295 2.740799 2.728042 4.582951 2.161411 38 H 6.864650 5.070206 4.647975 2.671216 3.407150 39 H 6.181638 5.880390 4.631824 2.673888 3.406765 40 H 3.774268 4.029579 2.682802 4.594297 2.149950 41 H 4.890214 7.137728 6.282738 9.783461 6.917245 42 H 7.638275 10.049652 9.629617 13.945273 10.622947 43 H 6.510044 8.764538 8.659184 13.630697 9.868274 44 H 3.390487 5.145709 5.013304 9.889688 6.133424 45 H 2.544602 3.911672 3.527764 8.134131 4.477006 46 H 2.764363 4.799044 4.188170 8.566989 5.082382 47 H 2.690587 4.481867 4.391374 9.420257 5.574255 48 H 3.434104 5.704701 5.401276 10.236056 6.523413 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038612 9.082128 9.040801 7.933315 6.720635 27 C 8.709902 9.620537 9.380321 8.159959 7.072462 28 C 10.092793 11.004239 10.740707 9.499029 8.435221 29 C 10.848362 11.859518 11.722818 10.536128 9.391039 30 C 10.325782 11.436406 11.462139 10.369924 9.136567 31 C 8.970675 10.104621 10.190675 9.150096 7.885559 32 H 7.840370 8.285858 8.018254 7.258099 6.753675 33 H 9.088101 10.046869 10.095823 9.184200 8.130584 34 H 5.124175 6.015111 5.859969 4.742172 3.554193 35 H 6.800231 8.070056 8.399887 7.542156 6.167020 36 H 2.929705 4.249390 5.271432 5.282841 4.286896 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265342 9.061321 8.689751 7.417594 6.431386 42 H 11.926135 12.926469 12.761287 11.554236 10.430773 43 H 11.052196 12.215072 12.324288 11.278335 10.012385 44 H 7.098578 8.256956 8.569974 7.791006 6.554275 45 H 5.418204 6.521689 6.823471 6.103158 4.910150 46 H 6.438664 7.423653 7.301257 6.143080 4.914309 47 H 6.771785 7.924892 8.077521 7.111259 5.801541 48 H 7.828310 8.929716 8.929474 7.816234 6.535098 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654298 5.645105 6.483827 7.257134 7.265026 33 H 3.118529 3.594313 4.004596 4.031072 3.601441 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295131 8.312991 9.599300 10.021861 9.202091 37 H 8.338154 9.150206 10.519410 11.160766 10.513862 38 H 10.060644 10.644280 12.029946 12.855640 12.386500 39 H 8.159258 8.201704 9.487542 10.617606 10.592925 40 H 5.900314 6.136291 7.476968 8.482148 8.319573 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130628 5.424677 46 H 3.320374 3.653665 4.738856 5.444902 5.226984 47 H 4.006634 4.726720 5.642012 5.964142 5.410569 48 H 2.663785 3.188631 3.929213 4.240281 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.514548 0.000000 33 H 3.113090 4.158739 0.000000 34 H 4.433457 4.937911 4.899508 0.000000 35 H 2.823115 7.116702 4.801458 3.496261 0.000000 36 H 7.842292 8.677270 8.559023 5.246700 5.201355 37 H 9.136183 8.297922 9.273541 5.652443 6.812391 38 H 11.039097 9.039996 10.892967 7.038731 8.940031 39 H 9.449508 7.313797 9.450606 5.027396 8.081426 40 H 7.127277 6.394550 7.532468 2.767080 5.623230 41 H 3.368335 5.285897 4.134746 3.165039 4.518034 42 H 3.389608 8.044776 4.798036 6.928784 6.055453 43 H 2.134963 8.059018 4.132742 6.554556 4.565498 44 H 2.791908 5.150433 2.706501 3.631943 2.574912 45 H 4.098061 4.579259 3.799997 2.544907 3.017898 46 H 4.248058 7.374731 6.209538 2.666761 3.061480 47 H 4.429974 8.567315 6.828811 3.905827 2.517678 48 H 3.069200 7.874701 5.717744 3.760580 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310153 0.000000 38 H 4.711474 2.459583 0.000000 39 H 6.297346 4.956762 4.300710 0.000000 40 H 4.757470 4.296997 4.956641 2.475663 0.000000 41 H 8.214718 8.816731 10.106718 7.357326 5.450490 42 H 11.084971 12.244111 13.927756 11.594656 9.501862 43 H 9.709108 11.156569 13.133682 11.554001 9.237511 44 H 6.037545 7.109366 9.066314 8.305693 6.107495 45 H 4.817820 5.517147 7.341665 6.676227 4.594652 46 H 5.810666 6.875697 8.450146 6.369334 4.032666 47 H 5.372538 6.960221 8.855906 7.529359 5.142462 48 H 6.701199 8.108443 9.920200 8.081982 5.695531 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961568 4.511424 0.000000 45 H 4.563516 7.189301 6.073256 1.774091 0.000000 46 H 3.492815 6.401559 6.062540 4.763051 4.394184 47 H 4.895076 6.879765 5.990997 4.921323 4.816772 48 H 3.550839 5.138572 4.553019 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436524652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000025 -0.000016 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2251 201. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 -0.000001207 -0.000001009 2 9 -0.000000020 -0.000000361 -0.000000297 3 9 0.000001132 0.000001351 0.000000511 4 8 0.000000412 0.000000317 -0.000000050 5 7 -0.000000783 0.000000713 0.000000357 6 7 -0.000000611 0.000000339 0.000000917 7 7 -0.000001169 0.000000995 0.000001051 8 7 -0.000000094 -0.000000420 -0.000000209 9 7 -0.000000355 0.000000127 0.000000163 10 6 -0.000001041 0.000000610 0.000001130 11 6 -0.000000870 0.000000250 0.000000858 12 6 -0.000000526 -0.000000497 0.000000023 13 6 -0.000000017 0.000000527 0.000000071 14 6 0.000000396 -0.000000477 -0.000000378 15 6 0.000000890 -0.000000182 -0.000000486 16 6 0.000000115 -0.000000451 -0.000000504 17 6 -0.000000102 -0.000000950 -0.000000879 18 6 -0.000000004 -0.000000852 -0.000000431 19 6 -0.000000012 -0.000000093 0.000000129 20 6 -0.000000076 -0.000000520 -0.000000358 21 6 -0.000000420 -0.000000756 -0.000000572 22 6 -0.000000204 -0.000000705 -0.000000373 23 6 -0.000000417 -0.000000097 -0.000000047 24 6 -0.000000056 0.000000110 0.000000041 25 6 0.000000153 -0.000000151 -0.000000035 26 6 0.000000391 0.000000153 0.000000117 27 6 0.000000673 0.000000689 0.000000295 28 6 0.000000491 0.000001057 0.000000610 29 6 0.000000809 0.000000706 0.000000121 30 6 0.000000441 0.000000283 0.000000108 31 6 0.000000059 0.000000254 0.000000042 32 1 -0.000001084 0.000001031 0.000001322 33 1 -0.000000655 0.000000457 0.000000751 34 1 0.000000122 0.000000175 0.000000209 35 1 0.000000111 -0.000000522 -0.000000550 36 1 -0.000000325 -0.000001422 -0.000000902 37 1 -0.000000685 -0.000001043 -0.000000551 38 1 -0.000000677 -0.000000815 -0.000000311 39 1 0.000000299 0.000000387 0.000000211 40 1 0.000000340 0.000000114 -0.000000059 41 1 0.000000662 0.000000943 0.000000409 42 1 0.000000800 0.000000920 0.000000400 43 1 0.000000285 0.000000133 -0.000000028 44 1 -0.000000616 -0.000000268 -0.000000003 45 1 -0.000000630 -0.000000226 0.000000151 46 1 0.000001031 0.000000024 -0.000000500 47 1 0.000001005 -0.000000551 -0.000000903 48 1 0.000001068 -0.000000099 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001422 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 0.000000279 RMS 0.000000073 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 57 DE= -1.82D-12 DEPred=-1.97D-11 R= 9.24D-02 Trust test= 9.24D-02 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00278 0.00319 0.00364 0.00764 Eigenvalues --- 0.00977 0.01049 0.01309 0.01415 0.01633 Eigenvalues --- 0.01805 0.01885 0.02030 0.02063 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02202 0.02213 0.02215 0.02236 0.02241 Eigenvalues --- 0.02258 0.02263 0.02276 0.02296 0.02371 Eigenvalues --- 0.02449 0.02493 0.02710 0.03210 0.04402 Eigenvalues --- 0.04750 0.04868 0.05114 0.05391 0.05540 Eigenvalues --- 0.05623 0.05996 0.06338 0.06585 0.07276 Eigenvalues --- 0.07566 0.08315 0.08491 0.09550 0.12630 Eigenvalues --- 0.15034 0.15524 0.15766 0.15922 0.15955 Eigenvalues --- 0.15997 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16015 0.16043 0.16148 0.16680 0.18668 Eigenvalues --- 0.19097 0.19349 0.20685 0.21951 0.22121 Eigenvalues --- 0.22260 0.22984 0.23354 0.23534 0.23791 Eigenvalues --- 0.24117 0.24685 0.24740 0.24942 0.24988 Eigenvalues --- 0.25030 0.25244 0.25749 0.25968 0.26864 Eigenvalues --- 0.27205 0.29065 0.29295 0.30443 0.31461 Eigenvalues --- 0.31875 0.33738 0.34126 0.34390 0.34506 Eigenvalues --- 0.34555 0.34600 0.34706 0.34824 0.35345 Eigenvalues --- 0.35421 0.35455 0.35472 0.35497 0.35543 Eigenvalues --- 0.35668 0.35916 0.35969 0.36273 0.37069 Eigenvalues --- 0.39286 0.40449 0.41059 0.42303 0.42511 Eigenvalues --- 0.43083 0.43945 0.45531 0.45838 0.46681 Eigenvalues --- 0.46832 0.46913 0.47024 0.47331 0.47847 Eigenvalues --- 0.47935 0.48196 0.49180 0.52043 0.52500 Eigenvalues --- 0.53105 0.53901 0.54524 0.56284 0.59521 Eigenvalues --- 0.63958 0.67694 1.26947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.52309144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28925252D-03 Quartic linear search produced a step of -0.42329. Iteration 1 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 -0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 -0.00000 0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 -0.00000 0.00000 0.00000 1.94386 A28 1.92822 -0.00000 -0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91142 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 -0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 -0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 -0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13898 A41 2.16198 -0.00000 -0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 -0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A44 2.24680 -0.00000 -0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 -0.00000 0.00000 0.00000 2.20516 A48 2.11623 -0.00000 -0.00000 0.00000 -0.00000 2.11623 A49 2.09257 0.00000 -0.00000 0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 0.00000 2.07438 A51 2.10890 -0.00000 -0.00000 0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 -0.00000 0.00000 -0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A54 2.09132 0.00000 -0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 -0.00000 0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 -0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 0.00000 2.10059 A63 2.10813 0.00000 -0.00000 0.00000 -0.00000 2.10813 A64 2.08101 -0.00000 -0.00000 0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 -0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 -0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 -0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 A76 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.946463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972136 6.683887 2 9 0 -2.022715 10.800292 2.799959 3 9 0 2.363353 9.401663 -0.057880 4 8 0 1.083665 8.433642 4.451397 5 7 0 1.115811 11.188028 5.100698 6 7 0 2.092490 10.915192 5.989037 7 7 0 2.736836 12.567169 4.584382 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757617 4.217057 11.984186 10 6 0 3.038579 11.766978 5.638118 11 6 0 1.518629 12.169509 4.271779 12 6 0 -0.113283 10.433298 5.104929 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349795 7.107173 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181504 7.280194 8.044546 18 6 0 -0.860944 7.037300 7.767577 19 6 0 2.977499 4.699697 11.271014 20 6 0 0.126034 6.446916 8.681544 21 6 0 -0.110927 6.377374 10.061339 22 6 0 0.818096 5.803889 10.912873 23 6 0 2.015373 5.291672 10.394972 24 6 0 2.267398 5.364818 9.019367 25 6 0 1.329219 5.937619 8.175656 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172041 9.309950 1.960955 28 6 0 1.278443 9.746376 0.649444 29 6 0 0.303694 10.525241 0.045848 30 6 0 -0.815980 10.874533 0.793109 31 6 0 -0.919922 10.436970 2.102816 32 1 0 3.979986 11.816109 6.168299 33 1 0 0.898796 12.558094 3.475562 34 1 0 0.937434 8.020062 5.322184 35 1 0 -2.212722 8.960742 4.132446 36 1 0 -2.731550 7.071918 8.950875 37 1 0 -1.022458 6.791993 10.479761 38 1 0 0.628958 5.756672 11.979923 39 1 0 3.195453 4.970130 8.619781 40 1 0 1.519427 5.989366 7.109481 41 1 0 1.954073 8.706416 2.404508 42 1 0 0.422936 10.848260 -0.982151 43 1 0 -1.610939 11.481373 0.373716 44 1 0 -0.936741 11.089839 4.817263 45 1 0 -0.268734 10.108207 6.135430 46 1 0 -0.459644 6.501017 3.633316 47 1 0 -2.235864 6.493283 3.632628 48 1 0 -1.352907 7.413218 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895334 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428741 3.910765 5.599856 2.830064 0.000000 6 N 5.889408 5.207526 6.239338 3.088714 1.348142 7 N 7.615178 5.381389 5.631208 4.453841 2.190053 8 N 2.554263 5.259070 7.418984 2.777165 4.355304 9 N 9.345456 12.692566 13.184668 9.037284 10.146722 10 C 7.175857 5.882714 6.204437 4.042415 2.078711 11 C 6.595901 4.072116 5.207733 3.765390 1.346356 12 C 4.081862 3.015544 5.818298 2.420415 1.442326 13 C 4.030189 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875934 2.435505 3.840993 15 C 3.714431 3.809952 5.600358 2.946549 5.045223 16 C 1.736837 4.217761 7.161907 2.937455 4.248517 17 C 1.714132 6.318386 9.529201 4.990239 5.899974 18 C 2.541609 6.339326 8.787723 4.090027 5.314917 19 C 8.186565 11.574894 12.281266 8.002257 9.145333 20 C 3.981020 7.626405 9.492822 4.770564 6.023309 21 C 4.698408 8.714630 10.847441 6.093171 7.018207 22 C 6.072019 9.942516 11.648572 6.981175 7.928365 23 C 6.761972 10.214464 11.237226 6.787204 7.975310 24 C 6.292201 9.307550 9.934875 5.628965 7.112798 25 C 4.977262 7.986186 8.992227 4.490048 6.088325 26 C 5.254875 2.374472 3.622399 2.352800 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162396 30 C 6.908512 2.342898 3.605784 4.790581 4.731323 31 C 5.588275 1.354314 4.064524 3.680152 3.700756 32 H 7.951310 6.957731 6.870833 4.772579 3.120538 33 H 6.798871 3.475850 4.959153 4.242350 2.136643 34 H 4.129965 4.780562 5.734732 0.975039 3.180704 35 H 2.836821 2.279379 6.220426 3.353466 4.120370 36 H 2.449981 7.227515 10.608648 6.054374 6.824104 37 H 4.422724 8.720455 11.371718 6.593325 7.268537 38 H 6.770981 10.804685 12.696566 8.003226 8.778405 39 H 7.117953 9.751430 9.779196 5.816441 7.441176 40 H 4.918270 7.366394 7.982922 3.637277 5.587862 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345506 2.553446 4.506269 5.759951 5.464940 44 H 4.159708 2.309263 6.124343 3.357273 2.074354 45 H 3.480443 3.831553 6.766400 2.732969 2.038050 46 H 4.210514 4.649886 5.477954 2.605014 5.157842 47 H 3.467483 4.391935 6.575052 3.931240 5.952275 48 H 4.608109 3.475537 4.880066 3.343436 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400906 6.393857 0.000000 9 N 9.142181 11.203725 7.629444 0.000000 10 C 1.320518 1.357098 5.688202 9.888927 0.000000 11 C 2.202635 1.319046 5.642834 11.302025 2.083065 12 C 2.424727 3.598270 3.370553 10.047372 3.463701 13 C 3.299932 4.399370 2.972979 10.018956 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726451 6.913522 3.170741 10.356380 6.764269 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975396 8.007178 2.305106 7.757366 7.291871 18 C 5.188837 7.325039 1.377267 6.860369 6.489278 19 C 8.204566 10.327927 6.484383 1.161955 9.037682 20 C 5.575127 7.814123 2.460772 5.391485 6.785898 21 C 6.483092 8.741875 3.729975 4.830108 7.650627 22 C 7.210663 9.459034 4.874382 3.508066 8.265108 23 C 7.144382 9.338968 5.086785 2.591488 8.099642 24 C 6.326148 8.471323 4.247748 3.511162 7.281154 25 C 5.490002 7.670043 2.867020 4.833461 6.583497 26 C 4.052584 4.377411 4.430648 11.359814 4.677863 27 C 4.432772 4.465470 5.192091 11.536373 4.800258 28 C 5.526306 5.056433 6.541477 12.852861 5.662842 29 C 6.218790 5.539669 7.211679 13.937241 6.347833 30 C 5.954705 5.464546 6.689221 13.801448 6.255253 31 C 4.940246 4.905894 5.362567 12.578082 5.471472 32 H 2.099149 2.149025 6.299700 9.571811 1.081551 33 H 3.231344 2.146615 6.146478 12.253262 3.143435 34 H 3.187574 4.945541 1.946078 8.173038 4.307435 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842119 8.897599 3.348333 7.711063 8.143238 37 H 6.846187 9.068651 4.070301 5.634067 8.042636 38 H 8.040085 10.272295 5.833905 3.486967 9.063583 39 H 6.594020 8.614509 4.888417 3.493189 7.423750 40 H 5.084050 7.150224 2.517608 5.649187 6.152522 41 H 4.212682 4.502219 4.937282 10.732070 4.582512 42 H 7.168636 6.268578 8.285431 14.940510 7.177297 43 H 6.750390 6.149130 7.447539 14.710359 7.029475 44 H 3.252660 3.966346 4.092032 10.983484 4.115275 45 H 2.499607 4.181590 2.757100 9.226326 3.733250 46 H 5.616738 6.922442 2.988373 9.630098 6.632279 47 H 6.621222 7.907317 3.466602 10.528606 7.723573 48 H 6.082934 6.931984 4.178298 11.320468 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558299 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199316 4.781313 4.814829 3.912039 4.671492 18 C 6.650003 4.379668 4.270401 3.668769 4.344785 19 C 10.340004 8.969265 8.934648 8.918502 9.256072 20 C 7.357542 5.361034 5.284902 4.931626 5.474776 21 C 8.350047 6.404414 6.529797 6.143834 6.764961 22 C 9.225833 7.485393 7.597316 7.341609 7.879002 23 C 9.221979 7.678024 7.633455 7.540952 7.927162 24 C 8.330910 6.832273 6.601545 6.595638 6.864926 25 C 7.356125 5.632167 5.345028 5.233722 5.555885 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692846 3.577505 2.531399 3.620878 3.664963 28 C 4.364697 4.718062 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100187 30 C 4.385032 4.390930 3.847890 4.419906 4.641342 31 C 3.694946 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862498 3.565363 4.867867 5.896551 34 H 4.319612 2.641006 1.922197 2.495932 3.092946 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120553 5.739816 5.874174 4.948421 5.670953 37 H 8.597316 6.555495 6.819615 6.309420 7.043489 38 H 10.066354 8.347891 8.559979 8.273916 8.859050 39 H 8.576008 7.290276 6.944090 7.072390 7.207155 40 H 6.800495 5.141255 4.625517 4.606919 4.781925 41 H 3.958450 3.814230 2.720998 3.861318 3.816825 42 H 5.527208 6.124726 5.433032 6.173280 6.065530 43 H 5.046050 5.072062 4.696866 5.094051 5.354546 44 H 2.737167 1.091734 2.187177 2.822341 4.230729 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303388 6.767302 27 C 4.871779 7.237144 6.558568 10.544728 7.379526 28 C 6.126220 8.528823 7.910998 11.881645 8.759516 29 C 6.573416 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960501 12.739920 9.094976 31 C 4.524248 6.845508 6.606872 11.496175 7.764935 32 H 6.725865 7.877740 6.987797 8.813966 7.070897 33 H 5.727965 7.630209 7.210911 11.262525 8.065104 34 H 2.456058 4.205525 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826292 2.740803 2.728041 4.582951 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783461 6.917243 42 H 7.638275 10.049650 9.629616 13.945274 10.622946 43 H 6.510043 8.764535 8.659183 13.630700 9.868274 44 H 3.390483 5.145696 5.013300 9.889696 6.133424 45 H 2.544599 3.911658 3.527760 8.134140 4.477007 46 H 2.764364 4.799049 4.188168 8.566979 5.082377 47 H 2.690588 4.481875 4.391373 9.420246 5.574250 48 H 3.434104 5.704705 5.401275 10.236048 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040803 7.933324 6.720644 27 C 8.709892 9.620529 9.380320 8.159966 7.072470 28 C 10.092784 11.004231 10.740706 9.499036 8.435228 29 C 10.848354 11.859512 11.722818 10.536135 9.391047 30 C 10.325775 11.436401 11.462141 10.369932 9.136574 31 C 8.970668 10.104616 10.190678 9.150105 7.885568 32 H 7.840355 8.285851 8.018276 7.258147 6.753716 33 H 9.088085 10.046860 10.095834 9.184229 8.130611 34 H 5.124166 6.015104 5.859970 4.742182 3.554204 35 H 6.800229 8.070055 8.399887 7.542158 6.167023 36 H 2.929707 4.249391 5.271430 5.282837 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061312 8.689750 7.417601 6.431394 42 H 11.926127 12.926463 12.761288 11.554243 10.430780 43 H 11.052189 12.215067 12.324290 11.278343 10.012392 44 H 7.098565 8.256948 8.569980 7.791024 6.554292 45 H 5.418190 6.521681 6.823478 6.103179 4.910171 46 H 6.438662 7.423649 7.301248 6.143065 4.914296 47 H 6.771788 7.924892 8.077511 7.111242 5.801524 48 H 7.828308 8.929713 8.929467 7.816223 6.535089 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645097 6.483817 7.257125 7.265020 33 H 3.118533 3.594320 4.004602 4.031076 3.601442 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202088 37 H 8.338138 9.150190 10.519394 11.160751 10.513847 38 H 10.060633 10.644268 12.029934 12.855629 12.386490 39 H 8.159274 8.201719 9.487556 10.617620 10.592939 40 H 5.900332 6.136308 7.476983 8.482163 8.319588 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711455 6.130628 5.424677 46 H 3.320376 3.653668 4.738859 5.444905 5.226987 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663788 3.188634 3.929217 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937915 4.899514 0.000000 35 H 2.823115 7.116702 4.801456 3.496261 0.000000 36 H 7.842288 8.677256 8.559006 5.246696 5.201355 37 H 9.136169 8.297884 9.273507 5.652427 6.812387 38 H 11.039088 9.039974 10.892947 7.038720 8.940028 39 H 9.449523 7.313869 9.450652 5.027413 8.081431 40 H 7.127293 6.394615 7.532512 2.767106 5.623234 41 H 3.368335 5.285889 4.134754 3.165038 4.518034 42 H 3.389608 8.044766 4.798040 6.928784 6.055454 43 H 2.134963 8.059012 4.132741 6.554556 4.565498 44 H 2.791907 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544909 3.017899 46 H 4.248059 7.374730 6.209543 2.666758 3.061480 47 H 4.429976 8.567315 6.828813 3.905825 2.517678 48 H 3.069203 7.874700 5.717748 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310161 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297340 4.956761 4.300709 0.000000 40 H 4.757464 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816715 10.106705 7.357341 5.450509 42 H 11.084969 12.244096 13.927745 11.594669 9.501876 43 H 9.709104 11.156556 13.133673 11.554015 9.237525 44 H 6.037530 7.109340 9.066299 8.305722 6.107525 45 H 4.817804 5.517118 7.341649 6.676258 4.594687 46 H 5.810673 6.875699 8.450145 6.369315 4.032646 47 H 5.372548 6.960231 8.855910 7.529335 5.142436 48 H 6.701205 8.108444 9.920199 8.081969 5.695518 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492819 6.401562 6.062542 4.763050 4.394183 47 H 4.895080 6.879769 5.990999 4.921322 4.816772 48 H 3.550843 5.138576 4.553023 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436863519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000007 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3133 1504. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000114 -0.000001138 -0.000000817 2 9 -0.000000060 -0.000000324 -0.000000231 3 9 0.000001031 0.000001378 0.000000599 4 8 0.000000257 0.000000366 0.000000186 5 7 -0.000000728 0.000000182 0.000000585 6 7 -0.000000860 0.000000495 0.000000718 7 7 -0.000000898 0.000000806 0.000001193 8 7 0.000000135 -0.000000378 -0.000000368 9 7 -0.000000258 0.000000119 0.000000183 10 6 -0.000001011 0.000000826 0.000001034 11 6 -0.000000812 0.000000544 0.000000835 12 6 -0.000000467 -0.000000065 0.000000178 13 6 0.000000103 0.000000045 -0.000000008 14 6 0.000000286 -0.000000361 -0.000000433 15 6 0.000000920 -0.000000193 -0.000000583 16 6 0.000000145 -0.000000582 -0.000000486 17 6 -0.000000306 -0.000001151 -0.000000767 18 6 -0.000000101 -0.000000640 -0.000000530 19 6 -0.000000156 -0.000000073 0.000000138 20 6 -0.000000147 -0.000000534 -0.000000289 21 6 -0.000000439 -0.000000732 -0.000000404 22 6 -0.000000524 -0.000000617 -0.000000260 23 6 -0.000000202 -0.000000188 -0.000000047 24 6 0.000000153 0.000000076 -0.000000019 25 6 0.000000089 -0.000000108 -0.000000183 26 6 0.000000284 0.000000312 0.000000088 27 6 0.000000593 0.000000742 0.000000297 28 6 0.000000773 0.000000952 0.000000395 29 6 0.000000662 0.000000756 0.000000278 30 6 0.000000389 0.000000316 0.000000061 31 6 0.000000220 0.000000098 -0.000000034 32 1 -0.000001173 0.000000982 0.000001301 33 1 -0.000000768 0.000000460 0.000000658 34 1 0.000000180 0.000000186 0.000000069 35 1 0.000000167 -0.000000589 -0.000000551 36 1 -0.000000379 -0.000001416 -0.000000936 37 1 -0.000000644 -0.000001119 -0.000000572 38 1 -0.000000700 -0.000000837 -0.000000311 39 1 0.000000340 0.000000410 0.000000169 40 1 0.000000374 0.000000138 -0.000000082 41 1 0.000000663 0.000000908 0.000000402 42 1 0.000000816 0.000000932 0.000000342 43 1 0.000000312 0.000000135 -0.000000041 44 1 -0.000000636 -0.000000286 0.000000057 45 1 -0.000000624 -0.000000270 0.000000091 46 1 0.000001033 0.000000012 -0.000000464 47 1 0.000001032 -0.000000506 -0.000000890 48 1 0.000001051 -0.000000069 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 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 0.000000084 RMS 0.000000019 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 58 DE= -1.46D-11 DEPred=-1.95D-11 R= 7.48D-01 Trust test= 7.48D-01 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00239 0.00319 0.00349 0.00767 Eigenvalues --- 0.00973 0.01071 0.01310 0.01436 0.01634 Eigenvalues --- 0.01805 0.01885 0.02033 0.02061 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02203 0.02212 0.02215 0.02236 0.02242 Eigenvalues --- 0.02257 0.02263 0.02276 0.02298 0.02373 Eigenvalues --- 0.02448 0.02492 0.02709 0.03210 0.04393 Eigenvalues --- 0.04758 0.04846 0.05115 0.05403 0.05544 Eigenvalues --- 0.05624 0.05997 0.06351 0.06609 0.07295 Eigenvalues --- 0.07579 0.08341 0.08488 0.09551 0.12646 Eigenvalues --- 0.15164 0.15538 0.15798 0.15930 0.15971 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16015 0.16048 0.16162 0.16726 0.18696 Eigenvalues --- 0.19086 0.19380 0.20642 0.21956 0.22160 Eigenvalues --- 0.22254 0.22982 0.23381 0.23558 0.23814 Eigenvalues --- 0.24118 0.24685 0.24757 0.24943 0.24989 Eigenvalues --- 0.25043 0.25250 0.25793 0.26015 0.26983 Eigenvalues --- 0.27277 0.29083 0.29309 0.30451 0.31452 Eigenvalues --- 0.31937 0.33740 0.34096 0.34405 0.34506 Eigenvalues --- 0.34568 0.34647 0.34709 0.34824 0.35342 Eigenvalues --- 0.35421 0.35455 0.35476 0.35497 0.35541 Eigenvalues --- 0.35668 0.35933 0.35969 0.36271 0.37158 Eigenvalues --- 0.39298 0.40511 0.41151 0.42310 0.42533 Eigenvalues --- 0.43112 0.43960 0.45531 0.45889 0.46634 Eigenvalues --- 0.46822 0.46936 0.47010 0.47321 0.47814 Eigenvalues --- 0.47921 0.48205 0.49269 0.52065 0.52582 Eigenvalues --- 0.53239 0.53919 0.54519 0.56297 0.59520 Eigenvalues --- 0.64004 0.67807 1.26997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.21809571D-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= 2.16389626D-03 Skip linear search -- no minimum in search direction. 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 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.787414D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972129 6.683884 2 9 0 -2.022714 10.800296 2.799961 3 9 0 2.363349 9.401661 -0.057882 4 8 0 1.083664 8.433641 4.451397 5 7 0 1.115814 11.188026 5.100698 6 7 0 2.092492 10.915189 5.989037 7 7 0 2.736842 12.567163 4.584380 8 7 0 -0.483746 7.382300 6.488686 9 7 0 3.757619 4.217066 11.984188 10 6 0 3.038583 11.766972 5.638118 11 6 0 1.518634 12.169506 4.271779 12 6 0 -0.113281 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348437 8.333697 4.370288 15 6 0 -1.349797 7.107174 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181507 7.280187 8.044544 18 6 0 -0.860945 7.037298 7.767576 19 6 0 2.977501 4.699704 11.271016 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110931 6.377369 10.061338 22 6 0 0.818093 5.803886 10.912873 23 6 0 2.015374 5.291676 10.394974 24 6 0 2.267402 5.364827 9.019369 25 6 0 1.329221 5.937626 8.175658 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172039 9.309949 1.960954 28 6 0 1.278440 9.746375 0.649443 29 6 0 0.303692 10.525242 0.045848 30 6 0 -0.815980 10.874535 0.793110 31 6 0 -0.919922 10.436972 2.102817 32 1 0 3.979990 11.816101 6.168298 33 1 0 0.898801 12.558091 3.475561 34 1 0 0.937433 8.020062 5.322183 35 1 0 -2.212723 8.960744 4.132447 36 1 0 -2.731554 7.071907 8.950871 37 1 0 -1.022465 6.791983 10.479759 38 1 0 0.628952 5.756665 11.979922 39 1 0 3.195459 4.970145 8.619784 40 1 0 1.519432 5.989376 7.109483 41 1 0 1.954071 8.706414 2.404506 42 1 0 0.422934 10.848261 -0.982151 43 1 0 -1.610939 11.481377 0.373718 44 1 0 -0.936739 11.089841 4.817265 45 1 0 -0.268732 10.108207 6.135431 46 1 0 -0.459646 6.501018 3.633315 47 1 0 -2.235866 6.493286 3.632627 48 1 0 -1.352908 7.413221 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895337 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428747 3.910765 5.599856 2.830064 0.000000 6 N 5.889414 5.207526 6.239340 3.088714 1.348142 7 N 7.615184 5.381389 5.631208 4.453839 2.190054 8 N 2.554263 5.259070 7.418984 2.777164 4.355301 9 N 9.345456 12.692565 13.184668 9.037284 10.146716 10 C 7.175863 5.882714 6.204438 4.042414 2.078711 11 C 6.595908 4.072116 5.207732 3.765388 1.346356 12 C 4.081868 3.015544 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840993 15 C 3.714428 3.809953 5.600356 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318388 9.529201 4.990241 5.899979 18 C 2.541608 6.339326 8.787723 4.090028 5.314918 19 C 8.186566 11.574893 12.281267 8.002257 9.145328 20 C 3.981020 7.626405 9.492822 4.770564 6.023309 21 C 4.698408 8.714631 10.847443 6.093173 7.018210 22 C 6.072019 9.942517 11.648574 6.981176 7.928366 23 C 6.761972 10.214463 11.237226 6.787204 7.975306 24 C 6.292202 9.307548 9.934874 5.628963 7.112790 25 C 4.977262 7.986184 8.992226 4.490046 6.088318 26 C 5.254877 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681717 29 C 7.825731 3.615655 2.348484 4.938827 5.162396 30 C 6.908514 2.342898 3.605784 4.790582 4.731323 31 C 5.588277 1.354314 4.064524 3.680152 3.700756 32 H 7.951315 6.957731 6.870835 4.772577 3.120538 33 H 6.798878 3.475850 4.959151 4.242348 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180703 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227518 10.608648 6.054376 6.824111 37 H 4.422723 8.720457 11.371721 6.593328 7.268544 38 H 6.770981 10.804686 12.696569 8.003228 8.778407 39 H 7.117954 9.751427 9.779194 5.816437 7.441165 40 H 4.918270 7.366392 7.982920 3.637272 5.587851 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859642 4.504206 2.590779 5.982507 6.131605 43 H 7.345507 2.553446 4.506269 5.759951 5.464941 44 H 4.159715 2.309262 6.124344 3.357273 2.074355 45 H 3.480450 3.831553 6.766401 2.732968 2.038050 46 H 4.210510 4.649887 5.477953 2.605013 5.157841 47 H 3.467477 4.391936 6.575050 3.931239 5.952274 48 H 4.608106 3.475538 4.880063 3.343435 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400904 6.393854 0.000000 9 N 9.142174 11.203716 7.629444 0.000000 10 C 1.320518 1.357098 5.688200 9.888919 0.000000 11 C 2.202635 1.319046 5.642831 11.302018 2.083065 12 C 2.424726 3.598270 3.370552 10.047368 3.463700 13 C 3.299932 4.399370 2.972979 10.018955 4.284464 14 C 4.596134 5.887068 2.477995 10.049375 5.713205 15 C 5.726450 6.913520 3.170743 10.356383 6.764267 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975401 8.007184 2.305106 7.757366 7.291877 18 C 5.188838 7.325040 1.377267 6.860369 6.489278 19 C 8.204560 10.327919 6.484383 1.161955 9.037674 20 C 5.575125 7.814122 2.460772 5.391485 6.785897 21 C 6.483095 8.741878 3.729976 4.830108 7.650630 22 C 7.210664 9.459034 4.874382 3.508066 8.265109 23 C 7.144377 9.338962 5.086785 2.591488 8.099635 24 C 6.326138 8.471313 4.247748 3.511162 7.281143 25 C 5.489993 7.670034 2.867020 4.833462 6.583487 26 C 4.052585 4.377410 4.430648 11.359813 4.677863 27 C 4.432773 4.465469 5.192091 11.536373 4.800258 28 C 5.526307 5.056433 6.541476 12.852861 5.662843 29 C 6.218791 5.539669 7.211679 13.937240 6.347834 30 C 5.954705 5.464546 6.689221 13.801447 6.255253 31 C 4.940247 4.905893 5.362567 12.578081 5.471473 32 H 2.099149 2.149024 6.299697 9.571801 1.081551 33 H 3.231344 2.146615 6.146477 12.253256 3.143435 34 H 3.187572 4.945539 1.946078 8.173037 4.307433 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842126 8.897608 3.348333 7.711063 8.143245 37 H 6.846194 9.068659 4.070302 5.634067 8.042644 38 H 8.040089 10.272298 5.833906 3.486967 9.063586 39 H 6.594006 8.614493 4.888417 3.493189 7.423733 40 H 5.084037 7.150210 2.517607 5.649187 6.152508 41 H 4.212684 4.502218 4.937282 10.732071 4.582513 42 H 7.168638 6.268578 8.285431 14.940510 7.177298 43 H 6.750391 6.149131 7.447539 14.710359 7.029475 44 H 3.252659 3.966347 4.092030 10.983480 4.115275 45 H 2.499606 4.181590 2.757098 9.226322 3.733250 46 H 5.616737 6.922439 2.988374 9.630101 6.632278 47 H 6.621222 7.907315 3.466604 10.528610 7.723572 48 H 6.082933 6.931982 4.178299 11.320470 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965325 2.520204 1.502949 2.479451 17 C 7.199322 4.781318 4.814831 3.912039 4.671490 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.339998 8.969261 8.934647 8.918503 9.256075 20 C 7.357541 5.361034 5.284902 4.931626 5.474776 21 C 8.350050 6.404417 6.529799 6.143834 6.764961 22 C 9.225834 7.485394 7.597317 7.341609 7.879002 23 C 9.221974 7.678021 7.633455 7.540952 7.927164 24 C 8.330902 6.832268 6.601542 6.595638 6.864928 25 C 7.356118 5.632162 5.345026 5.233722 5.555887 26 C 3.298952 2.513351 1.523503 2.534425 2.996705 27 C 3.692845 3.577505 2.531400 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768735 4.660625 29 C 4.694484 5.077069 4.349244 5.121834 5.100187 30 C 4.385032 4.390930 3.847890 4.419906 4.641342 31 C 3.694946 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862499 3.565362 4.867866 5.896549 34 H 4.319610 2.641005 1.922197 2.495932 3.092946 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120561 5.739823 5.874176 4.948420 5.670950 37 H 8.597323 6.555500 6.819618 6.309420 7.043488 38 H 10.066357 8.347894 8.559981 8.273917 8.859050 39 H 8.575996 7.290268 6.944086 7.072390 7.207159 40 H 6.800483 5.141248 4.625513 4.606919 4.781929 41 H 3.958449 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124726 5.433032 6.173280 6.065529 43 H 5.046051 5.072062 4.696866 5.094052 5.354546 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037630 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756235 10.303388 6.767302 27 C 4.871779 7.237145 6.558569 10.544728 7.379527 28 C 6.126220 8.528824 7.910998 11.881646 8.759516 29 C 6.573416 8.982524 8.552615 12.926351 9.551940 30 C 5.866609 8.207758 7.960502 12.739919 9.094976 31 C 4.524248 6.845510 6.606872 11.496174 7.764936 32 H 6.725864 7.877745 6.987797 8.813957 7.070894 33 H 5.727965 7.630215 7.210913 11.262520 8.065103 34 H 2.456058 4.205526 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937507 37 H 4.826292 2.740803 2.728041 4.582951 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783462 6.917244 42 H 7.638275 10.049651 9.629616 13.945274 10.622947 43 H 6.510044 8.764537 8.659184 13.630699 9.868274 44 H 3.390484 5.145701 5.013301 9.889693 6.133424 45 H 2.544600 3.911664 3.527761 8.134136 4.477006 46 H 2.764363 4.799046 4.188168 8.566982 5.082377 47 H 2.690588 4.481872 4.391373 9.420250 5.574251 48 H 3.434104 5.704703 5.401275 10.236051 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038605 9.082123 9.040803 7.933323 6.720643 27 C 8.709894 9.620531 9.380321 8.159965 7.072468 28 C 10.092786 11.004233 10.740707 9.499035 8.435227 29 C 10.848355 11.859513 11.722819 10.536134 9.391046 30 C 10.325776 11.436402 11.462141 10.369931 9.136573 31 C 8.970669 10.104617 10.190677 9.150103 7.885566 32 H 7.840358 8.285851 8.018269 7.258134 6.753706 33 H 9.088088 10.046861 10.095830 9.184221 8.130604 34 H 5.124168 6.015105 5.859970 4.742180 3.554202 35 H 6.800229 8.070055 8.399887 7.542158 6.167022 36 H 2.929707 4.249391 5.271430 5.282837 4.286892 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061315 8.689750 7.417600 6.431393 42 H 11.926128 12.926464 12.761288 11.554242 10.430779 43 H 11.052190 12.215068 12.324289 11.278342 10.012391 44 H 7.098567 8.256949 8.569978 7.791019 6.554288 45 H 5.418192 6.521681 6.823475 6.103174 4.910166 46 H 6.438662 7.423650 7.301250 6.143069 4.914298 47 H 6.771788 7.924893 8.077514 7.111247 5.801528 48 H 7.828308 8.929713 8.929469 7.816226 6.535091 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645098 6.483818 7.257126 7.265020 33 H 3.118532 3.594318 4.004600 4.031075 3.601442 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295129 8.312990 9.599298 10.021860 9.202090 37 H 8.338141 9.150193 10.519397 11.160754 10.513850 38 H 10.060635 10.644270 12.029937 12.855631 12.386492 39 H 8.159271 8.201716 9.487554 10.617618 10.592936 40 H 5.900329 6.136305 7.476980 8.482160 8.319585 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320376 3.653667 4.738858 5.444905 5.226987 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929215 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937913 4.899512 0.000000 35 H 2.823116 7.116702 4.801457 3.496261 0.000000 36 H 7.842290 8.677264 8.559013 5.246697 5.201356 37 H 9.136171 8.297892 9.273514 5.652430 6.812387 38 H 11.039090 9.039978 10.892950 7.038723 8.940029 39 H 9.449520 7.313850 9.450640 5.027410 8.081430 40 H 7.127290 6.394600 7.532502 2.767101 5.623234 41 H 3.368335 5.285890 4.134752 3.165039 4.518034 42 H 3.389608 8.044768 4.798038 6.928784 6.055453 43 H 2.134963 8.059013 4.132740 6.554556 4.565498 44 H 2.791908 5.150434 2.706499 3.631943 2.574911 45 H 4.098062 4.579260 3.799996 2.544908 3.017899 46 H 4.248060 7.374728 6.209541 2.666758 3.061480 47 H 4.429976 8.567313 6.828812 3.905825 2.517678 48 H 3.069203 7.874699 5.717747 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310161 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297341 4.956762 4.300709 0.000000 40 H 4.757464 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816718 10.106708 7.357339 5.450506 42 H 11.084970 12.244099 13.927747 11.594667 9.501874 43 H 9.709106 11.156558 13.133675 11.554013 9.237523 44 H 6.037537 7.109344 9.066301 8.305715 6.107519 45 H 4.817812 5.517123 7.341651 6.676250 4.594679 46 H 5.810669 6.875698 8.450145 6.369320 4.032650 47 H 5.372543 6.960229 8.855909 7.529342 5.142443 48 H 6.701202 8.108444 9.920199 8.081973 5.695521 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492817 6.401562 6.062542 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816772 48 H 3.550840 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436592698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000000 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2858 2398. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000140 -0.000001147 -0.000000813 2 9 -0.000000078 -0.000000333 -0.000000227 3 9 0.000001024 0.000001390 0.000000606 4 8 0.000000284 0.000000363 0.000000161 5 7 -0.000000733 0.000000163 0.000000716 6 7 -0.000000833 0.000000495 0.000000627 7 7 -0.000000864 0.000000833 0.000001302 8 7 0.000000093 -0.000000387 -0.000000400 9 7 -0.000000286 0.000000116 0.000000166 10 6 -0.000001047 0.000000821 0.000001023 11 6 -0.000000828 0.000000492 0.000000746 12 6 -0.000000406 -0.000000059 0.000000162 13 6 0.000000092 0.000000066 0.000000022 14 6 0.000000309 -0.000000362 -0.000000449 15 6 0.000000904 -0.000000222 -0.000000572 16 6 0.000000166 -0.000000645 -0.000000457 17 6 -0.000000309 -0.000001074 -0.000000743 18 6 -0.000000119 -0.000000648 -0.000000620 19 6 -0.000000285 0.000000024 0.000000002 20 6 -0.000000149 -0.000000525 -0.000000197 21 6 -0.000000401 -0.000000790 -0.000000340 22 6 -0.000000385 -0.000000632 -0.000000348 23 6 -0.000000201 -0.000000204 0.000000031 24 6 0.000000119 0.000000031 0.000000129 25 6 0.000000183 -0.000000114 -0.000000193 26 6 0.000000291 0.000000304 0.000000109 27 6 0.000000613 0.000000732 0.000000301 28 6 0.000000789 0.000000943 0.000000395 29 6 0.000000656 0.000000764 0.000000268 30 6 0.000000392 0.000000304 0.000000068 31 6 0.000000214 0.000000117 -0.000000047 32 1 -0.000001175 0.000000990 0.000001307 33 1 -0.000000795 0.000000484 0.000000622 34 1 0.000000176 0.000000204 0.000000066 35 1 0.000000159 -0.000000567 -0.000000537 36 1 -0.000000361 -0.000001401 -0.000000925 37 1 -0.000000641 -0.000001093 -0.000000584 38 1 -0.000000694 -0.000000814 -0.000000355 39 1 0.000000302 0.000000398 0.000000156 40 1 0.000000356 0.000000115 -0.000000099 41 1 0.000000668 0.000000917 0.000000414 42 1 0.000000819 0.000000932 0.000000345 43 1 0.000000307 0.000000131 -0.000000040 44 1 -0.000000644 -0.000000274 0.000000036 45 1 -0.000000646 -0.000000281 0.000000091 46 1 0.000001023 0.000000024 -0.000000475 47 1 0.000001032 -0.000000509 -0.000000891 48 1 0.000001051 -0.000000073 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001401 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 0.000000165 RMS 0.000000041 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 59 Trust test= 0.00D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00270 0.00320 0.00369 0.00764 Eigenvalues --- 0.00980 0.01046 0.01316 0.01416 0.01633 Eigenvalues --- 0.01805 0.01884 0.02030 0.02063 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02203 0.02213 0.02215 0.02236 0.02241 Eigenvalues --- 0.02258 0.02263 0.02276 0.02296 0.02371 Eigenvalues --- 0.02450 0.02493 0.02712 0.03212 0.04388 Eigenvalues --- 0.04749 0.04880 0.05116 0.05402 0.05541 Eigenvalues --- 0.05624 0.05997 0.06337 0.06586 0.07266 Eigenvalues --- 0.07567 0.08318 0.08489 0.09544 0.12637 Eigenvalues --- 0.15114 0.15519 0.15770 0.15926 0.15957 Eigenvalues --- 0.15997 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16016 0.16043 0.16160 0.16693 0.18707 Eigenvalues --- 0.19103 0.19338 0.20709 0.21960 0.22134 Eigenvalues --- 0.22283 0.22982 0.23356 0.23544 0.23795 Eigenvalues --- 0.24127 0.24687 0.24738 0.24939 0.24989 Eigenvalues --- 0.25027 0.25245 0.25763 0.25968 0.26865 Eigenvalues --- 0.27193 0.29083 0.29305 0.30442 0.31435 Eigenvalues --- 0.31868 0.33703 0.34066 0.34401 0.34502 Eigenvalues --- 0.34556 0.34598 0.34712 0.34823 0.35341 Eigenvalues --- 0.35421 0.35455 0.35475 0.35496 0.35542 Eigenvalues --- 0.35668 0.35957 0.35969 0.36263 0.37131 Eigenvalues --- 0.39334 0.40377 0.41054 0.42324 0.42566 Eigenvalues --- 0.43079 0.43945 0.45528 0.45795 0.46669 Eigenvalues --- 0.46845 0.46917 0.47041 0.47331 0.47767 Eigenvalues --- 0.47904 0.48202 0.49263 0.52054 0.52392 Eigenvalues --- 0.53241 0.53919 0.54527 0.56286 0.59507 Eigenvalues --- 0.64020 0.67756 1.27005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.10394151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28740107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 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0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 0.00000 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0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.384330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972150 6.683890 2 9 0 -2.022720 10.800280 2.799953 3 9 0 2.363365 9.401678 -0.057873 4 8 0 1.083669 8.433649 4.451401 5 7 0 1.115798 11.188036 5.100699 6 7 0 2.092479 10.915205 5.989036 7 7 0 2.736812 12.567193 4.584389 8 7 0 -0.483742 7.382290 6.488682 9 7 0 3.757606 4.217029 11.984181 10 6 0 3.038561 11.767000 5.638122 11 6 0 1.518608 12.169525 4.271785 12 6 0 -0.113290 10.433299 5.104929 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348431 8.333689 4.370284 15 6 0 -1.349778 7.107164 3.450946 16 6 0 -1.467935 7.888967 5.800947 17 6 0 -2.181496 7.280208 8.044550 18 6 0 -0.860939 7.037302 7.767576 19 6 0 2.977491 4.699675 11.271009 20 6 0 0.126036 6.446914 8.681543 21 6 0 -0.110903 6.377417 10.061344 22 6 0 0.818117 5.803925 10.912877 23 6 0 2.015369 5.291657 10.394969 24 6 0 2.267373 5.364758 9.019358 25 6 0 1.329197 5.937566 8.175647 26 6 0 0.054296 9.652225 2.721912 27 6 0 1.172048 9.309958 1.960959 28 6 0 1.278451 9.746384 0.649448 29 6 0 0.303699 10.525243 0.045848 30 6 0 -0.815979 10.874528 0.793106 31 6 0 -0.919922 10.436964 2.102813 32 1 0 3.979968 11.816136 6.168303 33 1 0 0.898772 12.558108 3.475569 34 1 0 0.937438 8.020065 5.322185 35 1 0 -2.212720 8.960729 4.132438 36 1 0 -2.731539 7.071939 8.950882 37 1 0 -1.022413 6.792079 10.479769 38 1 0 0.628996 5.756744 11.979932 39 1 0 3.195408 4.970030 8.619766 40 1 0 1.519388 5.989279 7.109467 41 1 0 1.954083 8.706429 2.404514 42 1 0 0.422942 10.848262 -0.982150 43 1 0 -1.610942 11.481362 0.373711 44 1 0 -0.936752 11.089835 4.817260 45 1 0 -0.268742 10.108207 6.135429 46 1 0 -0.459625 6.501013 3.633323 47 1 0 -2.235845 6.493271 3.632624 48 1 0 -1.352885 7.413207 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786257 0.000000 5 N 5.428723 3.910765 5.599854 2.830065 0.000000 6 N 5.889392 5.207526 6.239331 3.088712 1.348142 7 N 7.615159 5.381388 5.631212 4.453847 2.190054 8 N 2.554264 5.259071 7.418985 2.777166 4.355311 9 N 9.345454 12.692572 13.184671 9.037289 10.146744 10 C 7.175840 5.882713 6.204433 4.042417 2.078711 11 C 6.595882 4.072116 5.207737 3.765396 1.346356 12 C 4.081844 3.015545 5.818297 2.420415 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875935 2.435505 3.840993 15 C 3.714443 3.809954 5.600361 2.946547 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248516 17 C 1.714133 6.318379 9.529201 4.990236 5.899960 18 C 2.541608 6.339323 8.787723 4.090025 5.314915 19 C 8.186564 11.574899 12.281269 8.002261 9.145352 20 C 3.981020 7.626405 9.492822 4.770564 6.023314 21 C 4.698409 8.714617 10.847429 6.093156 7.018180 22 C 6.072019 9.942508 11.648561 6.981163 7.928347 23 C 6.761970 10.214468 11.237228 6.787207 7.975325 24 C 6.292199 9.307566 9.934891 5.628985 7.112846 25 C 4.977259 7.986202 8.992243 4.490069 6.088372 26 C 5.254870 2.374472 3.622399 2.352801 3.023926 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681715 29 C 7.825727 3.615655 2.348484 4.938827 5.162394 30 C 6.908507 2.342898 3.605784 4.790582 4.731321 31 C 5.588269 1.354314 4.064524 3.680152 3.700755 32 H 7.951293 6.957730 6.870828 4.772580 3.120538 33 H 6.798851 3.475849 4.959162 4.242357 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180709 35 H 2.836820 2.279378 6.220426 3.353466 4.120371 36 H 2.449982 7.227508 10.608647 6.054370 6.824088 37 H 4.422725 8.720428 11.371693 6.593297 7.268479 38 H 6.770982 10.804668 12.696548 8.003207 8.778369 39 H 7.117951 9.751456 9.779224 5.816474 7.441251 40 H 4.918265 7.366422 7.982953 3.637322 5.587943 41 H 6.558435 4.511712 2.591184 2.240931 3.759056 42 H 8.859638 4.504206 2.590779 5.982507 6.131602 43 H 7.345499 2.553446 4.506269 5.759951 5.464939 44 H 4.159687 2.309263 6.124343 3.357273 2.074354 45 H 3.480423 3.831554 6.766400 2.732968 2.038050 46 H 4.210524 4.649889 5.477961 2.605013 5.157842 47 H 3.467502 4.391934 6.575054 3.931239 5.952275 48 H 4.608120 3.475541 4.880065 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400915 6.393866 0.000000 9 N 9.142208 11.203757 7.629444 0.000000 10 C 1.320517 1.357098 5.688212 9.888961 0.000000 11 C 2.202635 1.319046 5.642842 11.302051 2.083065 12 C 2.424727 3.598270 3.370558 10.047385 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284465 14 C 4.596134 5.887071 2.477994 10.049374 5.713207 15 C 5.726449 6.913525 3.170734 10.356367 6.764269 16 C 4.676542 6.406693 1.303203 8.889420 5.947618 17 C 5.975383 8.007164 2.305106 7.757364 7.291858 18 C 5.188836 7.325038 1.377267 6.860368 6.489277 19 C 8.204590 10.327955 6.484382 1.161955 9.037712 20 C 5.575134 7.814131 2.460772 5.391484 6.785907 21 C 6.483063 8.741844 3.729972 4.830108 7.650596 22 C 7.210644 9.459014 4.874380 3.508066 8.265088 23 C 7.144402 9.338991 5.086785 2.591488 8.099666 24 C 6.326207 8.471386 4.247751 3.511161 7.281221 25 C 5.490060 7.670102 2.867024 4.833461 6.583560 26 C 4.052581 4.377413 4.430649 11.359819 4.677862 27 C 4.432767 4.465473 5.192092 11.536378 4.800256 28 C 5.526300 5.056436 6.541477 12.852865 5.662839 29 C 6.218785 5.539670 7.211680 13.937245 6.347831 30 C 5.954702 5.464546 6.689222 13.801453 6.255251 31 C 4.940244 4.905894 5.362568 12.578088 5.471471 32 H 2.099149 2.149024 6.299710 9.571850 1.081551 33 H 3.231344 2.146615 6.146486 12.253285 3.143435 34 H 3.187577 4.945550 1.946080 8.173042 4.307442 35 H 5.079535 6.140742 3.321554 10.945197 6.141514 36 H 6.842104 8.897581 3.348333 7.711058 8.143220 37 H 6.846124 9.068585 4.070294 5.634067 8.042568 38 H 8.040046 10.272252 5.833901 3.486967 9.063539 39 H 6.594111 8.614608 4.888422 3.493188 7.423854 40 H 5.084146 7.150321 2.517615 5.649188 6.152625 41 H 4.212676 4.502223 4.937283 10.732074 4.582511 42 H 7.168632 6.268579 8.285431 14.940514 7.177294 43 H 6.750388 6.149130 7.447539 14.710365 7.029473 44 H 3.252660 3.966345 4.092036 10.983497 4.115275 45 H 2.499608 4.181589 2.757107 9.226340 3.733251 46 H 5.616735 6.922448 2.988362 9.630080 6.632281 47 H 6.621221 7.907320 3.466596 10.528591 7.723574 48 H 6.082930 6.931986 4.178291 11.320454 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368280 1.552632 0.000000 14 C 4.789912 2.544334 1.564405 0.000000 15 C 5.876131 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199302 4.781300 4.814824 3.912039 4.671499 18 C 6.650001 4.379665 4.270399 3.668768 4.344783 19 C 10.340027 8.969277 8.934653 8.918501 9.256061 20 C 7.357548 5.361037 5.284903 4.931625 5.474770 21 C 8.350019 6.404392 6.529783 6.143829 6.764961 22 C 9.225815 7.485378 7.597305 7.341604 7.878999 23 C 9.221997 7.678034 7.633459 7.540950 7.927152 24 C 8.330963 6.832307 6.601563 6.595640 6.864908 25 C 7.356176 5.632201 5.345048 5.233725 5.555868 26 C 3.298957 2.513350 1.523503 2.534426 2.996707 27 C 3.692851 3.577504 2.531400 3.620879 3.664965 28 C 4.364701 4.718062 3.806380 4.768736 4.660629 29 C 4.694487 5.077069 4.349244 5.121834 5.100190 30 C 4.385034 4.390930 3.847890 4.419906 4.641345 31 C 3.694947 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211948 6.614540 7.613451 33 H 1.081274 2.862498 3.565367 4.867869 5.896556 34 H 4.319620 2.641009 1.922198 2.495931 3.092940 35 H 4.923271 2.742591 2.168247 1.093959 2.155181 36 H 8.120535 5.739802 5.874168 4.948421 5.670961 37 H 8.597255 6.555448 6.819587 6.309410 7.043494 38 H 10.066315 8.347863 8.559961 8.273910 8.859051 39 H 8.576091 7.290327 6.944120 7.072395 7.207133 40 H 6.800580 5.141315 4.625555 4.606926 4.781899 41 H 3.958456 3.814230 2.720998 3.861319 3.816827 42 H 5.527210 6.124726 5.433032 6.173281 6.065533 43 H 5.046051 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835518 4.711341 3.511589 2.172276 1.093154 48 H 5.862123 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501874 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429534 2.800004 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303392 6.767302 27 C 4.871780 7.237142 6.558567 10.544732 7.379527 28 C 6.126221 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552613 12.926355 9.551940 30 C 5.866608 8.207753 7.960499 12.739924 9.094976 31 C 4.524246 6.845504 6.606870 11.496180 7.764936 32 H 6.725865 7.877727 6.987797 8.814000 7.070906 33 H 5.727963 7.630194 7.210909 11.262546 8.065109 34 H 2.456058 4.205521 3.190599 7.111633 3.797165 35 H 2.118325 4.257904 4.329101 9.800718 5.699422 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826286 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282736 9.783465 6.917243 42 H 7.638275 10.049648 9.629615 13.945277 10.622946 43 H 6.510042 8.764531 8.659181 13.630705 9.868274 44 H 3.390479 5.145682 5.013295 9.889708 6.133426 45 H 2.544597 3.911643 3.527756 8.134153 4.477010 46 H 2.764362 4.799053 4.188163 8.566962 5.082367 47 H 2.690590 4.481888 4.391374 9.420233 5.574246 48 H 3.434104 5.704711 5.401272 10.236036 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038590 9.082112 9.040806 7.933341 6.720662 27 C 8.709879 9.620519 9.380323 8.159983 7.072487 28 C 10.092771 11.004221 10.740709 9.499053 8.435244 29 C 10.848341 11.859502 11.722821 10.536151 9.391062 30 C 10.325762 11.436391 11.462144 10.369948 9.136590 31 C 8.970655 10.104606 10.190681 9.150121 7.885584 32 H 7.840323 8.285829 8.018304 7.258221 6.753784 33 H 9.088059 10.046842 10.095851 9.184277 8.130656 34 H 5.124152 6.015094 5.859973 4.742201 3.554226 35 H 6.800225 8.070052 8.399888 7.542163 6.167028 36 H 2.929713 4.249394 5.271426 5.282829 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265319 9.061302 8.689752 7.417619 6.431412 42 H 11.926114 12.926452 12.761290 11.554259 10.430795 43 H 11.052176 12.215058 12.324293 11.278358 10.012407 44 H 7.098543 8.256934 8.569990 7.791055 6.554324 45 H 5.418165 6.521665 6.823489 6.103215 4.910208 46 H 6.438659 7.423643 7.301233 6.143042 4.914272 47 H 6.771797 7.924896 8.077500 7.111218 5.801499 48 H 7.828306 8.929708 8.929456 7.816207 6.535073 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645094 6.483813 7.257121 7.265017 33 H 3.118540 3.594329 4.004611 4.031083 3.601446 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094465 36 H 7.295123 8.312987 9.599296 10.021856 9.202084 37 H 8.338111 9.150164 10.519369 11.160726 10.513821 38 H 10.060616 10.644250 12.029916 12.855611 12.386473 39 H 8.159303 8.201748 9.487584 10.617647 10.592966 40 H 5.900366 6.136342 7.477014 8.482192 8.319616 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907408 4.962243 4.031719 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320380 3.653674 4.738866 5.444912 5.226992 47 H 4.006637 4.726725 5.642017 5.964146 5.410572 48 H 2.663788 3.188633 3.929217 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113094 4.158739 0.000000 34 H 4.433457 4.937921 4.899522 0.000000 35 H 2.823114 7.116704 4.801457 3.496261 0.000000 36 H 7.842283 8.677240 8.558987 5.246692 5.201356 37 H 9.136142 8.297814 9.273450 5.652402 6.812378 38 H 11.039071 9.039927 10.892911 7.038704 8.940024 39 H 9.449550 7.313985 9.450726 5.027443 8.081438 40 H 7.127323 6.394725 7.532589 2.767153 5.623242 41 H 3.368335 5.285886 4.134763 3.165038 4.518034 42 H 3.389608 8.044762 4.798046 6.928784 6.055452 43 H 2.134963 8.059009 4.132743 6.554556 4.565496 44 H 2.791908 5.150434 2.706494 3.631945 2.574911 45 H 4.098062 4.579262 3.799994 2.544912 3.017902 46 H 4.248064 7.374730 6.209551 2.666751 3.061480 47 H 4.429976 8.567315 6.828816 3.905822 2.517677 48 H 3.069205 7.874697 5.717754 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310180 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297330 4.956762 4.300709 0.000000 40 H 4.757452 4.296996 4.956641 2.475664 0.000000 41 H 8.214715 8.816689 10.106687 7.357372 5.450546 42 H 11.084967 12.244071 13.927727 11.594696 9.501904 43 H 9.709099 11.156530 13.133656 11.554041 9.237551 44 H 6.037514 7.109293 9.066272 8.305770 6.107578 45 H 4.817787 5.517066 7.341620 6.676311 4.594750 46 H 5.810678 6.875702 8.450143 6.369285 4.032610 47 H 5.372563 6.960252 8.855921 7.529301 5.142395 48 H 6.701213 8.108447 9.920197 8.081948 5.695495 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961568 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492824 6.401569 6.062547 4.763050 4.394181 47 H 4.895081 6.879770 5.990999 4.921321 4.816772 48 H 3.550840 5.138578 4.553027 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434496389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000013 0.000012 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2564. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2564. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1718 1452. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000125 -0.000001155 -0.000000916 2 9 -0.000000010 -0.000000335 -0.000000251 3 9 0.000001071 0.000001361 0.000000570 4 8 0.000000294 0.000000389 0.000000094 5 7 -0.000000626 0.000000642 0.000000312 6 7 -0.000000847 0.000000308 0.000000968 7 7 -0.000001243 0.000000854 0.000000873 8 7 0.000000018 -0.000000393 -0.000000279 9 7 -0.000000164 0.000000065 0.000000269 10 6 -0.000000948 0.000000729 0.000001189 11 6 -0.000000892 0.000000464 0.000000778 12 6 -0.000000561 -0.000000151 0.000000126 13 6 0.000000010 0.000000105 -0.000000058 14 6 0.000000356 -0.000000305 -0.000000399 15 6 0.000000854 -0.000000222 -0.000000600 16 6 0.000000063 -0.000000513 -0.000000608 17 6 -0.000000069 -0.000001148 -0.000000844 18 6 -0.000000016 -0.000000778 -0.000000198 19 6 -0.000000232 -0.000000032 0.000000088 20 6 -0.000000084 -0.000000496 -0.000000613 21 6 -0.000000488 -0.000000769 -0.000000552 22 6 -0.000000482 -0.000000645 -0.000000179 23 6 -0.000000140 -0.000000201 -0.000000182 24 6 0.000000043 0.000000141 -0.000000082 25 6 0.000000051 -0.000000035 0.000000008 26 6 0.000000362 0.000000264 0.000000079 27 6 0.000000551 0.000000752 0.000000331 28 6 0.000000640 0.000001016 0.000000431 29 6 0.000000750 0.000000711 0.000000261 30 6 0.000000402 0.000000316 0.000000068 31 6 0.000000188 0.000000091 0.000000021 32 1 -0.000001077 0.000000985 0.000001351 33 1 -0.000000610 0.000000392 0.000000865 34 1 0.000000181 0.000000155 0.000000128 35 1 0.000000210 -0.000000582 -0.000000520 36 1 -0.000000422 -0.000001399 -0.000000906 37 1 -0.000000706 -0.000001122 -0.000000510 38 1 -0.000000719 -0.000000839 -0.000000273 39 1 0.000000308 0.000000432 0.000000194 40 1 0.000000388 0.000000119 -0.000000033 41 1 0.000000649 0.000000912 0.000000390 42 1 0.000000805 0.000000930 0.000000364 43 1 0.000000309 0.000000139 -0.000000043 44 1 -0.000000573 -0.000000312 0.000000104 45 1 -0.000000604 -0.000000262 0.000000084 46 1 0.000001045 0.000000015 -0.000000469 47 1 0.000001042 -0.000000514 -0.000000891 48 1 0.000001048 -0.000000080 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000055 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 60 DE= 3.32D-11 DEPred=-1.38D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00217 0.00240 0.00319 0.00351 0.00768 Eigenvalues --- 0.00972 0.01068 0.01312 0.01448 0.01633 Eigenvalues --- 0.01805 0.01885 0.02035 0.02062 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02204 0.02212 0.02215 0.02236 0.02242 Eigenvalues --- 0.02257 0.02263 0.02276 0.02297 0.02373 Eigenvalues --- 0.02449 0.02492 0.02712 0.03209 0.04399 Eigenvalues --- 0.04759 0.04801 0.05121 0.05419 0.05543 Eigenvalues --- 0.05625 0.06000 0.06357 0.06619 0.07302 Eigenvalues --- 0.07593 0.08331 0.08495 0.09561 0.12646 Eigenvalues --- 0.15197 0.15538 0.15785 0.15927 0.15971 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16014 0.16041 0.16169 0.16727 0.18727 Eigenvalues --- 0.19089 0.19369 0.20629 0.21933 0.22109 Eigenvalues --- 0.22243 0.22983 0.23381 0.23547 0.23816 Eigenvalues --- 0.24114 0.24682 0.24755 0.24946 0.24989 Eigenvalues --- 0.25046 0.25255 0.25778 0.26006 0.26944 Eigenvalues --- 0.27300 0.29067 0.29337 0.30448 0.31454 Eigenvalues --- 0.32000 0.33752 0.34153 0.34392 0.34511 Eigenvalues --- 0.34569 0.34649 0.34708 0.34829 0.35348 Eigenvalues --- 0.35424 0.35455 0.35473 0.35498 0.35540 Eigenvalues --- 0.35669 0.35928 0.35974 0.36273 0.37110 Eigenvalues --- 0.39273 0.40559 0.41120 0.42340 0.42489 Eigenvalues --- 0.43140 0.43970 0.45534 0.45981 0.46678 Eigenvalues --- 0.46817 0.46948 0.47046 0.47375 0.47873 Eigenvalues --- 0.48000 0.48206 0.49357 0.52013 0.52698 Eigenvalues --- 0.53142 0.53927 0.54526 0.56295 0.59541 Eigenvalues --- 0.63978 0.67752 1.26909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.27492344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17158556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 -0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11796 -0.00000 0.00000 -0.00001 -0.00001 3.11795 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D4 -3.11004 0.00000 0.00000 -0.00000 -0.00000 -3.11005 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97791 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10637 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04571 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 -0.00001 -0.00001 -1.58683 D15 2.55026 0.00000 0.00000 -0.00001 -0.00001 2.55025 D16 0.50799 -0.00000 0.00000 -0.00001 -0.00001 0.50798 D17 1.50695 -0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00001 -0.00001 -0.63916 D19 -2.68143 -0.00000 0.00000 -0.00001 -0.00001 -2.68144 D20 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12471 0.00000 0.00000 0.00001 0.00001 -3.12470 D28 0.01282 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13881 -0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89635 0.00000 0.00000 0.00000 0.00000 0.89635 D31 3.01551 0.00000 0.00000 0.00000 0.00000 3.01551 D32 -1.15456 0.00000 0.00000 0.00000 0.00000 -1.15455 D33 3.02986 -0.00000 0.00000 0.00000 0.00000 3.02986 D34 -1.13417 0.00000 0.00000 0.00000 0.00000 -1.13417 D35 0.97895 -0.00000 0.00000 0.00000 0.00000 0.97896 D36 -1.16443 0.00000 0.00000 0.00000 0.00000 -1.16442 D37 0.95473 0.00000 0.00000 0.00000 0.00000 0.95473 D38 3.06785 0.00000 0.00000 0.00000 0.00000 3.06785 D39 -1.04156 0.00000 0.00000 -0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00000 -0.00000 1.08681 D41 -3.13241 0.00000 0.00000 -0.00000 -0.00000 -3.13242 D42 3.12619 0.00000 0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00000 -0.00000 -1.02862 D44 1.03533 0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 0.00000 0.00000 -0.00000 -0.00000 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D47 -1.06997 0.00000 0.00000 -0.00000 -0.00000 -1.06997 D48 -0.02020 0.00000 0.00000 0.00000 0.00000 -0.02019 D49 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D50 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 D51 -1.06029 -0.00000 0.00000 0.00000 0.00000 -1.06029 D52 -2.11725 0.00000 0.00000 0.00000 0.00000 -2.11725 D53 1.04342 0.00000 0.00000 0.00000 0.00000 1.04342 D54 1.00218 0.00000 0.00000 -0.00000 -0.00000 1.00218 D55 3.09864 0.00000 0.00000 -0.00000 -0.00000 3.09864 D56 -1.09100 0.00000 0.00000 -0.00000 -0.00000 -1.09101 D57 -1.13589 -0.00000 0.00000 -0.00000 -0.00000 -1.13589 D58 0.96057 -0.00000 0.00000 -0.00001 -0.00001 0.96057 D59 3.05411 -0.00000 0.00000 -0.00001 -0.00001 3.05411 D60 3.08133 0.00000 0.00000 -0.00000 -0.00000 3.08133 D61 -1.10540 0.00000 0.00000 -0.00000 -0.00000 -1.10540 D62 0.98814 0.00000 0.00000 -0.00000 -0.00000 0.98814 D63 2.35878 0.00000 0.00000 0.00003 0.00003 2.35881 D64 -0.80881 0.00000 0.00000 0.00002 0.00002 -0.80879 D65 -1.77705 0.00000 0.00000 0.00003 0.00003 -1.77702 D66 1.33855 0.00000 0.00000 0.00002 0.00002 1.33857 D67 0.29796 0.00000 0.00000 0.00003 0.00003 0.29799 D68 -2.86962 0.00000 0.00000 0.00002 0.00002 -2.86960 D69 -0.01263 -0.00000 0.00000 -0.00000 -0.00000 -0.01263 D70 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10205 0.00000 0.00000 0.00001 0.00001 3.10206 D72 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D73 2.87204 0.00000 0.00000 0.00005 0.00005 2.87210 D74 -0.27222 0.00000 0.00000 0.00005 0.00005 -0.27217 D75 -0.28724 0.00000 0.00000 0.00006 0.00006 -0.28719 D76 2.85167 0.00000 0.00000 0.00006 0.00006 2.85173 D77 3.12732 0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00001 0.00001 -0.03457 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00001 0.00001 3.10967 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D82 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D102 0.01265 0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.217268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972126 6.683885 2 9 0 -2.022711 10.800302 2.799965 3 9 0 2.363342 9.401652 -0.057887 4 8 0 1.083663 8.433639 4.451396 5 7 0 1.115821 11.188024 5.100694 6 7 0 2.092501 10.915189 5.989032 7 7 0 2.736849 12.567159 4.584370 8 7 0 -0.483746 7.382303 6.488690 9 7 0 3.757621 4.217073 11.984191 10 6 0 3.038592 11.766970 5.638109 11 6 0 1.518641 12.169503 4.271771 12 6 0 -0.113275 10.433299 5.104931 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348438 8.333700 4.370290 15 6 0 -1.349803 7.107179 3.450947 16 6 0 -1.467941 7.888972 5.800951 17 6 0 -2.181510 7.280181 8.044543 18 6 0 -0.860947 7.037297 7.767578 19 6 0 2.977501 4.699709 11.271019 20 6 0 0.126031 6.446916 8.681546 21 6 0 -0.110945 6.377344 10.061337 22 6 0 0.818080 5.803862 10.912873 23 6 0 2.015373 5.291679 10.394977 24 6 0 2.267413 5.364855 9.019376 25 6 0 1.329232 5.937651 8.175664 26 6 0 0.054292 9.652225 2.721912 27 6 0 1.172035 9.309945 1.960952 28 6 0 1.278436 9.746370 0.649440 29 6 0 0.303689 10.525240 0.045847 30 6 0 -0.815981 10.874537 0.793112 31 6 0 -0.919921 10.436974 2.102818 32 1 0 3.980000 11.816100 6.168288 33 1 0 0.898807 12.558086 3.475554 34 1 0 0.937433 8.020060 5.322182 35 1 0 -2.212722 8.960750 4.132451 36 1 0 -2.731559 7.071899 8.950868 37 1 0 -1.022490 6.791936 10.479757 38 1 0 0.628929 5.756622 11.979919 39 1 0 3.195480 4.970193 8.619793 40 1 0 1.519452 5.989420 7.109492 41 1 0 1.954066 8.706407 2.404502 42 1 0 0.422930 10.848258 -0.982152 43 1 0 -1.610939 11.481381 0.373721 44 1 0 -0.936733 11.089842 4.817270 45 1 0 -0.268721 10.108207 6.135432 46 1 0 -0.459653 6.501020 3.633314 47 1 0 -2.235873 6.493292 3.632631 48 1 0 -1.352916 7.413226 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895340 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643137 4.240033 4.786257 0.000000 5 N 5.428757 3.910763 5.599856 2.830064 0.000000 6 N 5.889425 5.207525 6.239341 3.088716 1.348142 7 N 7.615194 5.381385 5.631206 4.453840 2.190053 8 N 2.554263 5.259070 7.418985 2.777165 4.355303 9 N 9.345456 12.692563 13.184670 9.037283 10.146714 10 C 7.175874 5.882711 6.204438 4.042417 2.078711 11 C 6.595917 4.072112 5.207730 3.765389 1.346356 12 C 4.081875 3.015544 5.818299 2.420415 1.442326 13 C 4.030194 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875932 2.435504 3.840993 15 C 3.714423 3.809953 5.600354 2.946549 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248521 17 C 1.714132 6.318391 9.529202 4.990244 5.899991 18 C 2.541608 6.339328 8.787725 4.090030 5.314925 19 C 8.186566 11.574891 12.281269 8.002257 9.145327 20 C 3.981020 7.626405 9.492825 4.770566 6.023313 21 C 4.698407 8.714639 10.847453 6.093183 7.018233 22 C 6.072018 9.942523 11.648583 6.981185 7.928384 23 C 6.761972 10.214463 11.237229 6.787205 7.975306 24 C 6.292202 9.307541 9.934869 5.628955 7.112773 25 C 4.977263 7.986177 8.992221 4.490037 6.088300 26 C 5.254879 2.374472 3.622399 2.352801 3.023926 27 C 6.417188 3.623743 2.345918 2.641597 3.659005 28 C 7.585368 4.078370 1.340210 4.026918 4.681716 29 C 7.825732 3.615655 2.348485 4.938827 5.162394 30 C 6.908515 2.342898 3.605784 4.790582 4.731321 31 C 5.588279 1.354314 4.064524 3.680152 3.700754 32 H 7.951327 6.957728 6.870836 4.772581 3.120538 33 H 6.798884 3.475844 4.959147 4.242347 2.136643 34 H 4.129968 4.780562 5.734733 0.975038 3.180704 35 H 2.836821 2.279380 6.220425 3.353465 4.120370 36 H 2.449981 7.227521 10.608649 6.054379 6.824124 37 H 4.422722 8.720472 11.371737 6.593345 7.268582 38 H 6.770980 10.804696 12.696582 8.003241 8.778436 39 H 7.117954 9.751415 9.779183 5.816422 7.441134 40 H 4.918272 7.366378 7.982906 3.637251 5.587815 41 H 6.558437 4.511712 2.591184 2.240932 3.759059 42 H 8.859642 4.504206 2.590779 5.982508 6.131602 43 H 7.345509 2.553446 4.506269 5.759952 5.464938 44 H 4.159720 2.309264 6.124348 3.357273 2.074355 45 H 3.480462 3.831555 6.766400 2.732966 2.038050 46 H 4.210506 4.649886 5.477950 2.605014 5.157842 47 H 3.467469 4.391935 6.575048 3.931239 5.952275 48 H 4.608101 3.475537 4.880062 3.343436 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393856 0.000000 9 N 9.142173 11.203716 7.629444 0.000000 10 C 1.320518 1.357098 5.688203 9.888919 0.000000 11 C 2.202635 1.319045 5.642832 11.302017 2.083065 12 C 2.424726 3.598270 3.370551 10.047364 3.463700 13 C 3.299934 4.399370 2.972979 10.018953 4.284465 14 C 4.596136 5.887068 2.477996 10.049375 5.713207 15 C 5.726454 6.913520 3.170746 10.356387 6.764270 16 C 4.676548 6.406696 1.303203 8.889420 5.947623 17 C 5.975415 8.007197 2.305106 7.757367 7.291891 18 C 5.188847 7.325048 1.377267 6.860369 6.489288 19 C 8.204560 10.327921 6.484382 1.161955 9.037676 20 C 5.575133 7.814129 2.460772 5.391485 6.785905 21 C 6.483123 8.741906 3.729978 4.830108 7.650661 22 C 7.210688 9.459059 4.874384 3.508066 8.265136 23 C 7.144380 9.338966 5.086785 2.591488 8.099640 24 C 6.326120 8.471294 4.247746 3.511161 7.281124 25 C 5.489975 7.670016 2.867017 4.833461 6.583468 26 C 4.052585 4.377408 4.430649 11.359813 4.677863 27 C 4.432775 4.465468 5.192092 11.536374 4.800259 28 C 5.526308 5.056431 6.541478 12.852862 5.662843 29 C 6.218790 5.539665 7.211680 13.937241 6.347832 30 C 5.954704 5.464541 6.689222 13.801446 6.255251 31 C 4.940246 4.905890 5.362568 12.578080 5.471471 32 H 2.099149 2.149025 6.299701 9.571802 1.081551 33 H 3.231344 2.146615 6.146476 12.253253 3.143435 34 H 3.187576 4.945541 1.946079 8.173037 4.307437 35 H 5.079534 6.140739 3.321553 10.945195 6.141513 36 H 6.842142 8.897622 3.348334 7.711066 8.143262 37 H 6.846239 9.068705 4.070306 5.634066 8.042693 38 H 8.040124 10.272336 5.833908 3.486968 9.063626 39 H 6.593971 8.614457 4.888413 3.493189 7.423695 40 H 5.083996 7.150171 2.517603 5.649186 6.152466 41 H 4.212687 4.502219 4.937283 10.732072 4.582516 42 H 7.168636 6.268573 8.285432 14.940510 7.177295 43 H 6.750389 6.149125 7.447539 14.710358 7.029472 44 H 3.252658 3.966348 4.092027 10.983473 4.115275 45 H 2.499604 4.181590 2.757096 9.226314 3.733249 46 H 5.616741 6.922440 2.988379 9.630107 6.632281 47 H 6.621225 7.907315 3.466607 10.528614 7.723575 48 H 6.082936 6.931980 4.178302 11.320475 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789909 2.544335 1.564404 0.000000 15 C 5.876125 3.915066 2.558298 1.532824 0.000000 16 C 5.438842 2.965327 2.520204 1.502949 2.479451 17 C 7.199333 4.781326 4.814835 3.912039 4.671487 18 C 6.650011 4.379673 4.270404 3.668770 4.344786 19 C 10.339998 8.969258 8.934647 8.918503 9.256079 20 C 7.357546 5.361035 5.284904 4.931627 5.474779 21 C 8.350074 6.404432 6.529809 6.143837 6.764960 22 C 9.225854 7.485405 7.597324 7.341612 7.879003 23 C 9.221976 7.678019 7.633455 7.540952 7.927168 24 C 8.330885 6.832253 6.601534 6.595636 6.864936 25 C 7.356101 5.632146 5.345017 5.233721 5.555895 26 C 3.298950 2.513352 1.523504 2.534425 2.996704 27 C 3.692843 3.577506 2.531400 3.620877 3.664960 28 C 4.364694 4.718064 3.806380 4.768734 4.660623 29 C 4.694480 5.077070 4.349244 5.121834 5.100185 30 C 4.385028 4.390931 3.847891 4.419906 4.641341 31 C 3.694942 3.108596 2.562016 3.122309 3.617981 32 H 3.127292 4.449468 5.211949 6.614541 7.613454 33 H 1.081274 2.862498 3.565360 4.867864 5.896545 34 H 4.319611 2.641005 1.922197 2.495931 3.092947 35 H 4.923269 2.742590 2.168246 1.093959 2.155181 36 H 8.120573 5.739831 5.874180 4.948420 5.670946 37 H 8.597363 6.555528 6.819635 6.309426 7.043485 38 H 10.066388 8.347912 8.559992 8.273920 8.859049 39 H 8.575963 7.290243 6.944072 7.072386 7.207169 40 H 6.800447 5.141218 4.625495 4.606916 4.781941 41 H 3.958449 3.814232 2.720999 3.861316 3.816822 42 H 5.527203 6.124727 5.433033 6.173280 6.065528 43 H 5.046045 5.072063 4.696867 5.094052 5.354545 44 H 2.737169 1.091733 2.187179 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725874 4.169097 46 H 6.037630 4.212891 2.775799 2.166054 1.092270 47 H 6.835513 4.711342 3.511589 2.172277 1.093154 48 H 5.862116 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719888 3.028170 2.501874 3.717027 1.401721 22 C 5.975392 4.405039 3.772714 2.451637 2.423070 23 C 6.323328 5.205046 4.268914 1.429534 2.800006 24 C 5.539160 4.940819 3.761741 2.452864 2.422912 25 C 4.155850 3.760969 2.484479 3.718940 1.401057 26 C 3.860924 6.241459 5.756237 10.303388 6.767304 27 C 4.871779 7.237147 6.558571 10.544730 7.379529 28 C 6.126220 8.528825 7.911000 11.881647 8.759519 29 C 6.573417 8.982525 8.552617 12.926351 9.551942 30 C 5.866609 8.207760 7.960503 12.739919 9.094978 31 C 4.524249 6.845513 6.606874 11.496174 7.764937 32 H 6.725870 7.877760 6.987808 8.813960 7.070904 33 H 5.727966 7.630223 7.210917 11.262519 8.065106 34 H 2.456059 4.205529 3.190604 7.111629 3.797168 35 H 2.118325 4.257904 4.329101 9.800716 5.699420 36 H 3.490891 1.080445 2.213721 6.603313 2.937508 37 H 4.826296 2.740798 2.728042 4.582951 2.161411 38 H 6.864650 5.070205 4.647975 2.671216 3.407150 39 H 6.181637 5.880390 4.631824 2.673888 3.406765 40 H 3.774268 4.029579 2.682802 4.594297 2.149949 41 H 4.890214 7.137729 6.282739 9.783464 6.917246 42 H 7.638276 10.049652 9.629618 13.945275 10.622948 43 H 6.510044 8.764539 8.659185 13.630699 9.868276 44 H 3.390484 5.145705 5.013301 9.889687 6.133422 45 H 2.544604 3.911675 3.527765 8.134130 4.477006 46 H 2.764364 4.799044 4.188170 8.566988 5.082381 47 H 2.690587 4.481866 4.391372 9.420254 5.574253 48 H 3.434104 5.704701 5.401276 10.236055 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411103 1.385688 0.000000 26 C 8.038614 9.082131 9.040803 7.933316 6.720635 27 C 8.709904 9.620540 9.380322 8.159959 7.072462 28 C 10.092796 11.004242 10.740709 9.499030 8.435221 29 C 10.848364 11.859521 11.722820 10.536128 9.391040 30 C 10.325785 11.436409 11.462141 10.369925 9.136567 31 C 8.970678 10.104624 10.190677 9.150096 7.885559 32 H 7.840391 8.285881 8.018274 7.258114 6.753687 33 H 9.088108 10.046878 10.095831 9.184205 8.130587 34 H 5.124178 6.015114 5.859971 4.742173 3.554193 35 H 6.800231 8.070057 8.399887 7.542155 6.167019 36 H 2.929704 4.249390 5.271432 5.282842 4.286896 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156489 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265345 9.061324 8.689753 7.417594 6.431386 42 H 11.926137 12.926472 12.761289 11.554237 10.430773 43 H 11.052198 12.215075 12.324289 11.278335 10.012385 44 H 7.098578 8.256956 8.569973 7.791003 6.554272 45 H 5.418207 6.521692 6.823471 6.103155 4.910146 46 H 6.438662 7.423651 7.301256 6.143079 4.914309 47 H 6.771782 7.924889 8.077518 7.111258 5.801540 48 H 7.828309 8.929715 8.929473 7.816233 6.535098 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645100 6.483819 7.257124 7.265018 33 H 3.118527 3.594314 4.004596 4.031069 3.601435 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094467 36 H 7.295132 8.312992 9.599300 10.021861 9.202092 37 H 8.338157 9.150210 10.519413 11.160769 10.513865 38 H 10.060647 10.644283 12.029950 12.855643 12.386504 39 H 8.159258 8.201704 9.487542 10.617606 10.592924 40 H 5.900313 6.136289 7.476967 8.482147 8.319572 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727527 3.971586 4.907413 4.962247 4.031723 45 H 3.458956 4.487682 5.711456 6.130629 5.424679 46 H 3.320374 3.653664 4.738856 5.444902 5.226985 47 H 4.006635 4.726720 5.642013 5.964142 5.410570 48 H 2.663786 3.188631 3.929213 4.240282 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113084 4.158739 0.000000 34 H 4.433457 4.937917 4.899511 0.000000 35 H 2.823116 7.116703 4.801453 3.496260 0.000000 36 H 7.842292 8.677282 8.559023 5.246701 5.201355 37 H 9.136187 8.297945 9.273549 5.652447 6.812392 38 H 11.039101 9.040023 10.892978 7.038734 8.940032 39 H 9.449507 7.313808 9.450610 5.027395 8.081425 40 H 7.127276 6.394557 7.532469 2.767078 5.623229 41 H 3.368335 5.285894 4.134750 3.165039 4.518033 42 H 3.389608 8.044765 4.798032 6.928784 6.055453 43 H 2.134963 8.059009 4.132734 6.554556 4.565499 44 H 2.791911 5.150433 2.706501 3.631941 2.574910 45 H 4.098063 4.579259 3.799997 2.544905 3.017901 46 H 4.248058 7.374733 6.209537 2.666760 3.061480 47 H 4.429975 8.567317 6.828808 3.905826 2.517678 48 H 3.069201 7.874701 5.717741 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310151 0.000000 38 H 4.711473 2.459582 0.000000 39 H 6.297347 4.956762 4.300710 0.000000 40 H 4.757471 4.296997 4.956641 2.475662 0.000000 41 H 8.214719 8.816735 10.106722 7.357326 5.450489 42 H 11.084971 12.244114 13.927759 11.594656 9.501862 43 H 9.709108 11.156573 13.133686 11.554001 9.237510 44 H 6.037541 7.109368 9.066315 8.305690 6.107490 45 H 4.817823 5.517153 7.341669 6.676222 4.594646 46 H 5.810666 6.875696 8.450145 6.369333 4.032667 47 H 5.372536 6.960217 8.855902 7.529358 5.142463 48 H 6.701198 8.108442 9.920199 8.081982 5.695532 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456336 5.961572 4.511428 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492814 6.401559 6.062541 4.763050 4.394183 47 H 4.895076 6.879766 5.990998 4.921322 4.816774 48 H 3.550839 5.138573 4.553021 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434535804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000026 -0.000017 0.000023 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000236 -0.000001242 -0.000000944 2 9 -0.000000008 -0.000000390 -0.000000260 3 9 0.000001144 0.000001345 0.000000504 4 8 0.000000474 0.000000258 -0.000000008 5 7 -0.000001073 0.000000378 0.000000574 6 7 -0.000000593 0.000000532 0.000000668 7 7 -0.000000782 0.000000984 0.000001313 8 7 -0.000000095 -0.000000354 -0.000000420 9 7 -0.000000475 0.000000197 0.000000061 10 6 -0.000001054 0.000000721 0.000001017 11 6 -0.000000777 0.000000150 0.000001008 12 6 -0.000000462 -0.000000527 -0.000000030 13 6 -0.000000020 0.000000617 0.000000092 14 6 0.000000374 -0.000000460 -0.000000397 15 6 0.000000935 -0.000000182 -0.000000467 16 6 0.000000256 -0.000000548 -0.000000375 17 6 -0.000000295 -0.000000912 -0.000000813 18 6 -0.000000064 -0.000000772 -0.000000628 19 6 0.000000169 -0.000000194 0.000000269 20 6 -0.000000106 -0.000000551 -0.000000125 21 6 -0.000000371 -0.000000780 -0.000000481 22 6 -0.000000271 -0.000000664 -0.000000452 23 6 -0.000000514 -0.000000063 0.000000048 24 6 0.000000028 0.000000065 0.000000075 25 6 0.000000156 -0.000000139 -0.000000154 26 6 0.000000299 0.000000159 0.000000144 27 6 0.000000691 0.000000672 0.000000315 28 6 0.000000558 0.000001020 0.000000620 29 6 0.000000767 0.000000730 0.000000088 30 6 0.000000414 0.000000279 0.000000131 31 6 0.000000069 0.000000278 0.000000075 32 1 -0.000001165 0.000001037 0.000001272 33 1 -0.000000808 0.000000544 0.000000559 34 1 0.000000143 0.000000176 0.000000212 35 1 0.000000066 -0.000000501 -0.000000573 36 1 -0.000000308 -0.000001415 -0.000000924 37 1 -0.000000634 -0.000001060 -0.000000592 38 1 -0.000000655 -0.000000822 -0.000000349 39 1 0.000000341 0.000000369 0.000000198 40 1 0.000000340 0.000000128 -0.000000113 41 1 0.000000676 0.000000946 0.000000411 42 1 0.000000807 0.000000927 0.000000377 43 1 0.000000284 0.000000133 -0.000000027 44 1 -0.000000653 -0.000000213 -0.000000061 45 1 -0.000000633 -0.000000249 0.000000129 46 1 0.000001012 0.000000035 -0.000000503 47 1 0.000000982 -0.000000558 -0.000000897 48 1 0.000001070 -0.000000085 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000597 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 0.000000082 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 61 DE= -4.55D-12 DEPred=-2.22D-11 R= 2.05D-01 Trust test= 2.05D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00229 0.00269 0.00320 0.00368 0.00766 Eigenvalues --- 0.00977 0.01046 0.01323 0.01419 0.01632 Eigenvalues --- 0.01806 0.01885 0.02031 0.02063 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02193 Eigenvalues --- 0.02203 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02259 0.02263 0.02277 0.02297 0.02371 Eigenvalues --- 0.02453 0.02493 0.02716 0.03209 0.04389 Eigenvalues --- 0.04750 0.04874 0.05115 0.05410 0.05541 Eigenvalues --- 0.05624 0.06001 0.06341 0.06585 0.07276 Eigenvalues --- 0.07579 0.08318 0.08491 0.09546 0.12630 Eigenvalues --- 0.15079 0.15524 0.15771 0.15922 0.15958 Eigenvalues --- 0.15997 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16015 0.16045 0.16166 0.16683 0.18708 Eigenvalues --- 0.19098 0.19354 0.20787 0.21959 0.22135 Eigenvalues --- 0.22276 0.22990 0.23359 0.23548 0.23835 Eigenvalues --- 0.24125 0.24688 0.24742 0.24936 0.24991 Eigenvalues --- 0.25032 0.25248 0.25754 0.25973 0.26858 Eigenvalues --- 0.27275 0.29063 0.29316 0.30441 0.31485 Eigenvalues --- 0.31927 0.33766 0.34085 0.34408 0.34507 Eigenvalues --- 0.34557 0.34593 0.34707 0.34825 0.35348 Eigenvalues --- 0.35423 0.35455 0.35476 0.35496 0.35542 Eigenvalues --- 0.35668 0.35947 0.35972 0.36269 0.37091 Eigenvalues --- 0.39272 0.40454 0.41127 0.42355 0.42569 Eigenvalues --- 0.43074 0.43945 0.45531 0.45832 0.46697 Eigenvalues --- 0.46849 0.46920 0.47042 0.47323 0.47843 Eigenvalues --- 0.47928 0.48199 0.49234 0.52054 0.52469 Eigenvalues --- 0.53243 0.53897 0.54517 0.56301 0.59512 Eigenvalues --- 0.63988 0.67789 1.26928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-9.70408104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28670361D-03 Quartic linear search produced a step of -0.39739. Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 -0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 -0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 -0.00000 0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 -0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 -0.00000 0.00000 0.00000 1.94386 A28 1.92822 -0.00000 -0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91142 0.00000 0.00000 -0.00000 0.00000 1.91142 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 -0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 -0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 -0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 -0.00000 0.00000 2.13898 A41 2.16198 -0.00000 -0.00000 0.00000 -0.00000 2.16198 A42 1.92766 0.00000 -0.00000 0.00000 0.00000 1.92766 A43 2.10841 0.00000 0.00000 -0.00000 0.00000 2.10841 A44 2.24680 -0.00000 -0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 -0.00000 0.00000 -0.00000 2.20516 A48 2.11623 0.00000 -0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 -0.00000 0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 0.00000 2.07438 A51 2.10890 0.00000 -0.00000 0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 -0.00000 0.00000 -0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.956442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972134 6.683886 2 9 0 -2.022714 10.800293 2.799961 3 9 0 2.363351 9.401662 -0.057881 4 8 0 1.083665 8.433641 4.451397 5 7 0 1.115812 11.188027 5.100697 6 7 0 2.092492 10.915192 5.989035 7 7 0 2.736837 12.567168 4.584378 8 7 0 -0.483746 7.382298 6.488686 9 7 0 3.757617 4.217060 11.984187 10 6 0 3.038581 11.766978 5.638115 11 6 0 1.518630 12.169508 4.271777 12 6 0 -0.113281 10.433297 5.104930 13 6 0 -0.057446 9.194436 4.170707 14 6 0 -1.348437 8.333696 4.370288 15 6 0 -1.349797 7.107174 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181505 7.280192 8.044546 18 6 0 -0.860945 7.037299 7.767577 19 6 0 2.977499 4.699699 11.271015 20 6 0 0.126033 6.446916 8.681545 21 6 0 -0.110930 6.377369 10.061339 22 6 0 0.818094 5.803885 10.912873 23 6 0 2.015373 5.291673 10.394973 24 6 0 2.267400 5.364824 9.019369 25 6 0 1.329220 5.937624 8.175658 26 6 0 0.054294 9.652224 2.721912 27 6 0 1.172040 9.309949 1.960955 28 6 0 1.278442 9.746375 0.649444 29 6 0 0.303694 10.525241 0.045848 30 6 0 -0.815979 10.874534 0.793110 31 6 0 -0.919921 10.436971 2.102817 32 1 0 3.979988 11.816109 6.168294 33 1 0 0.898795 12.558092 3.475560 34 1 0 0.937434 8.020061 5.322184 35 1 0 -2.212722 8.960744 4.132447 36 1 0 -2.731551 7.071915 8.950874 37 1 0 -1.022463 6.791985 10.479760 38 1 0 0.628953 5.756664 11.979922 39 1 0 3.195457 4.970139 8.619783 40 1 0 1.519431 5.989374 7.109483 41 1 0 1.954072 8.706414 2.404508 42 1 0 0.422936 10.848260 -0.982150 43 1 0 -1.610938 11.481375 0.373718 44 1 0 -0.936740 11.089839 4.817266 45 1 0 -0.268730 10.108206 6.135431 46 1 0 -0.459646 6.501018 3.633315 47 1 0 -2.235866 6.493285 3.632628 48 1 0 -1.352909 7.413220 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895334 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428744 3.910764 5.599855 2.830065 0.000000 6 N 5.889413 5.207525 6.239337 3.088715 1.348142 7 N 7.615181 5.381386 5.631206 4.453842 2.190054 8 N 2.554263 5.259069 7.418984 2.777164 4.355304 9 N 9.345456 12.692565 13.184668 9.037284 10.146722 10 C 7.175862 5.882712 6.204435 4.042417 2.078711 11 C 6.595904 4.072113 5.207731 3.765391 1.346356 12 C 4.081864 3.015544 5.818298 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875934 2.435505 3.840993 15 C 3.714430 3.809952 5.600358 2.946549 5.045223 16 C 1.736837 4.217761 7.161907 2.937455 4.248518 17 C 1.714132 6.318386 9.529201 4.990240 5.899977 18 C 2.541609 6.339325 8.787723 4.090027 5.314919 19 C 8.186566 11.574893 12.281266 8.002257 9.145332 20 C 3.981020 7.626404 9.492822 4.770564 6.023310 21 C 4.698408 8.714631 10.847443 6.093173 7.018212 22 C 6.072019 9.942517 11.648573 6.981176 7.928368 23 C 6.761972 10.214463 11.237226 6.787204 7.975310 24 C 6.292202 9.307548 9.934874 5.628963 7.112794 25 C 4.977262 7.986184 8.992226 4.490046 6.088321 26 C 5.254876 2.374472 3.622399 2.352801 3.023926 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681716 29 C 7.825731 3.615655 2.348484 4.938827 5.162394 30 C 6.908513 2.342898 3.605784 4.790581 4.731321 31 C 5.588276 1.354314 4.064524 3.680152 3.700754 32 H 7.951314 6.957729 6.870832 4.772580 3.120538 33 H 6.798873 3.475847 4.959152 4.242350 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180705 35 H 2.836821 2.279378 6.220426 3.353466 4.120369 36 H 2.449981 7.227516 10.608648 6.054375 6.824108 37 H 4.422723 8.720457 11.371721 6.593328 7.268544 38 H 6.770981 10.804685 12.696568 8.003228 8.778410 39 H 7.117953 9.751427 9.779194 5.816438 7.441170 40 H 4.918270 7.366391 7.982920 3.637272 5.587855 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859641 4.504206 2.590779 5.982507 6.131603 43 H 7.345506 2.553446 4.506269 5.759951 5.464938 44 H 4.159709 2.309263 6.124345 3.357273 2.074354 45 H 3.480447 3.831554 6.766400 2.732967 2.038050 46 H 4.210513 4.649885 5.477953 2.605014 5.157842 47 H 3.467480 4.391935 6.575052 3.931240 5.952275 48 H 4.608107 3.475537 4.880065 3.343436 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400908 6.393857 0.000000 9 N 9.142181 11.203726 7.629444 0.000000 10 C 1.320518 1.357098 5.688204 9.888929 0.000000 11 C 2.202635 1.319046 5.642834 11.302025 2.083065 12 C 2.424727 3.598270 3.370552 10.047370 3.463701 13 C 3.299932 4.399370 2.972979 10.018955 4.284465 14 C 4.596135 5.887069 2.477995 10.049375 5.713207 15 C 5.726452 6.913522 3.170742 10.356382 6.764269 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975400 8.007182 2.305106 7.757366 7.291876 18 C 5.188840 7.325042 1.377267 6.860369 6.489281 19 C 8.204566 10.327928 6.484383 1.161955 9.037683 20 C 5.575129 7.814125 2.460772 5.391485 6.785901 21 C 6.483099 8.741881 3.729976 4.830108 7.650635 22 C 7.210669 9.459039 4.874383 3.508066 8.265115 23 C 7.144383 9.338970 5.086785 2.591488 8.099644 24 C 6.326145 8.471321 4.247748 3.511162 7.281152 25 C 5.489999 7.670041 2.867020 4.833461 6.583494 26 C 4.052583 4.377409 4.430648 11.359813 4.677862 27 C 4.432771 4.465468 5.192091 11.536373 4.800257 28 C 5.526305 5.056431 6.541477 12.852861 5.662840 29 C 6.218788 5.539666 7.211679 13.937240 6.347831 30 C 5.954703 5.464542 6.689221 13.801447 6.255250 31 C 4.940245 4.905891 5.362567 12.578081 5.471470 32 H 2.099149 2.149025 6.299702 9.571813 1.081551 33 H 3.231344 2.146615 6.146478 12.253261 3.143435 34 H 3.187576 4.945543 1.946078 8.173038 4.307438 35 H 5.079534 6.140739 3.321553 10.945196 6.141512 36 H 6.842124 8.897604 3.348333 7.711063 8.143243 37 H 6.846197 9.068661 4.070302 5.634066 8.042647 38 H 8.040093 10.272303 5.833906 3.486967 9.063592 39 H 6.594014 8.614503 4.888416 3.493189 7.423743 40 H 5.084043 7.150217 2.517607 5.649187 6.152516 41 H 4.212683 4.502219 4.937282 10.732070 4.582513 42 H 7.168634 6.268574 8.285431 14.940510 7.177294 43 H 6.750388 6.149126 7.447538 14.710359 7.029472 44 H 3.252659 3.966347 4.092029 10.983480 4.115275 45 H 2.499606 4.181590 2.757099 9.226323 3.733250 46 H 5.616739 6.922442 2.988375 9.630100 6.632281 47 H 6.621224 7.907316 3.466603 10.528608 7.723574 48 H 6.082935 6.931983 4.178298 11.320470 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558299 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199319 4.781314 4.814830 3.912039 4.671492 18 C 6.650005 4.379668 4.270401 3.668769 4.344786 19 C 10.340004 8.969263 8.934648 8.918503 9.256074 20 C 7.357543 5.361033 5.284902 4.931626 5.474777 21 C 8.350052 6.404416 6.529799 6.143834 6.764961 22 C 9.225837 7.485394 7.597316 7.341609 7.879002 23 C 9.221979 7.678022 7.633455 7.540952 7.927164 24 C 8.330907 6.832269 6.601543 6.595637 6.864928 25 C 7.356122 5.632163 5.345026 5.233722 5.555887 26 C 3.298952 2.513351 1.523503 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620878 3.664963 28 C 4.364695 4.718062 3.806380 4.768735 4.660626 29 C 4.694482 5.077069 4.349244 5.121834 5.100187 30 C 4.385029 4.390930 3.847890 4.419906 4.641342 31 C 3.694943 3.108595 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211948 6.614540 7.613453 33 H 1.081274 2.862498 3.565362 4.867865 5.896549 34 H 4.319613 2.641006 1.922197 2.495932 3.092946 35 H 4.923268 2.742589 2.168246 1.093959 2.155181 36 H 8.120556 5.739818 5.874175 4.948420 5.670952 37 H 8.597323 6.555499 6.819618 6.309421 7.043488 38 H 10.066359 8.347894 8.559981 8.273917 8.859050 39 H 8.576002 7.290270 6.944087 7.072389 7.207158 40 H 6.800488 5.141249 4.625513 4.606919 4.781928 41 H 3.958450 3.814231 2.720998 3.861318 3.816825 42 H 5.527205 6.124726 5.433032 6.173280 6.065530 43 H 5.046047 5.072062 4.696866 5.094051 5.354546 44 H 2.737167 1.091734 2.187178 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725872 4.169096 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303388 6.767301 27 C 4.871779 7.237144 6.558569 10.544728 7.379526 28 C 6.126220 8.528823 7.910998 11.881645 8.759516 29 C 6.573416 8.982523 8.552615 12.926350 9.551940 30 C 5.866608 8.207757 7.960501 12.739919 9.094976 31 C 4.524247 6.845509 6.606872 11.496174 7.764935 32 H 6.725867 7.877745 6.987801 8.813968 7.070901 33 H 5.727964 7.630211 7.210912 11.262525 8.065104 34 H 2.456059 4.205525 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783461 6.917243 42 H 7.638275 10.049650 9.629616 13.945274 10.622946 43 H 6.510043 8.764535 8.659183 13.630699 9.868274 44 H 3.390482 5.145696 5.013298 9.889693 6.133422 45 H 2.544600 3.911661 3.527760 8.134137 4.477005 46 H 2.764364 4.799049 4.188169 8.566981 5.082378 47 H 2.690588 4.481874 4.391373 9.420248 5.574251 48 H 3.434104 5.704705 5.401275 10.236050 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038604 9.082123 9.040802 7.933322 6.720642 27 C 8.709894 9.620530 9.380320 8.159965 7.072468 28 C 10.092785 11.004232 10.740707 9.499035 8.435227 29 C 10.848355 11.859513 11.722818 10.536134 9.391045 30 C 10.325776 11.436401 11.462140 10.369931 9.136573 31 C 8.970669 10.104617 10.190677 9.150103 7.885566 32 H 7.840364 8.285858 8.018279 7.258145 6.753715 33 H 9.088089 10.046863 10.095834 9.184226 8.130607 34 H 5.124168 6.015105 5.859970 4.742180 3.554202 35 H 6.800229 8.070055 8.399887 7.542158 6.167022 36 H 2.929707 4.249391 5.271430 5.282837 4.286892 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265334 9.061314 8.689750 7.417600 6.431392 42 H 11.926128 12.926464 12.761287 11.554242 10.430779 43 H 11.052189 12.215068 12.324289 11.278341 10.012391 44 H 7.098565 8.256947 8.569978 7.791019 6.554288 45 H 5.418191 6.521681 6.823476 6.103174 4.910165 46 H 6.438663 7.423650 7.301250 6.143068 4.914298 47 H 6.771788 7.924892 8.077513 7.111245 5.801527 48 H 7.828308 8.929713 8.929469 7.816226 6.535091 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645096 6.483816 7.257122 7.265017 33 H 3.118532 3.594319 4.004600 4.031074 3.601439 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202088 37 H 8.338141 9.150193 10.519397 11.160754 10.513850 38 H 10.060635 10.644270 12.029936 12.855631 12.386492 39 H 8.159271 8.201716 9.487554 10.617618 10.592936 40 H 5.900329 6.136305 7.476980 8.482160 8.319585 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907409 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320375 3.653667 4.738858 5.444904 5.226986 47 H 4.006636 4.726723 5.642016 5.964145 5.410571 48 H 2.663788 3.188634 3.929216 4.240285 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937917 4.899514 0.000000 35 H 2.823115 7.116703 4.801454 3.496261 0.000000 36 H 7.842288 8.677263 8.559008 5.246696 5.201355 37 H 9.136171 8.297897 9.273513 5.652430 6.812387 38 H 11.039089 9.039985 10.892952 7.038722 8.940029 39 H 9.449520 7.313863 9.450646 5.027410 8.081430 40 H 7.127290 6.394609 7.532506 2.767101 5.623233 41 H 3.368335 5.285890 4.134754 3.165038 4.518034 42 H 3.389608 8.044763 4.798037 6.928784 6.055453 43 H 2.134963 8.059009 4.132737 6.554556 4.565497 44 H 2.791908 5.150434 2.706498 3.631942 2.574908 45 H 4.098062 4.579261 3.799996 2.544907 3.017900 46 H 4.248059 7.374732 6.209541 2.666758 3.061480 47 H 4.429976 8.567316 6.828811 3.905825 2.517679 48 H 3.069202 7.874701 5.717746 3.760578 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310160 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297341 4.956761 4.300709 0.000000 40 H 4.757465 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816718 10.106707 7.357339 5.450506 42 H 11.084969 12.244098 13.927746 11.594667 9.501874 43 H 9.709104 11.156557 13.133674 11.554013 9.237522 44 H 6.037530 7.109342 9.066300 8.305715 6.107518 45 H 4.817807 5.517122 7.341650 6.676251 4.594679 46 H 5.810672 6.875699 8.450146 6.369319 4.032650 47 H 5.372546 6.960229 8.855909 7.529339 5.142441 48 H 6.701203 8.108444 9.920199 8.081972 5.695521 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401561 6.062541 4.763049 4.394183 47 H 4.895080 6.879769 5.990999 4.921321 4.816772 48 H 3.550843 5.138576 4.553022 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436874876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000011 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2813 2691. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000124 -0.000001130 -0.000000833 2 9 -0.000000058 -0.000000319 -0.000000242 3 9 0.000001031 0.000001377 0.000000596 4 8 0.000000254 0.000000368 0.000000163 5 7 -0.000000683 0.000000245 0.000000513 6 7 -0.000000816 0.000000462 0.000000779 7 7 -0.000000990 0.000000817 0.000001119 8 7 0.000000128 -0.000000384 -0.000000305 9 7 -0.000000263 0.000000119 0.000000179 10 6 -0.000001031 0.000000763 0.000001088 11 6 -0.000000826 0.000000583 0.000000821 12 6 -0.000000506 -0.000000112 0.000000183 13 6 0.000000128 0.000000120 0.000000023 14 6 0.000000291 -0.000000367 -0.000000415 15 6 0.000000930 -0.000000209 -0.000000591 16 6 0.000000118 -0.000000574 -0.000000505 17 6 -0.000000239 -0.000001163 -0.000000773 18 6 -0.000000099 -0.000000659 -0.000000516 19 6 -0.000000042 -0.000000144 0.000000242 20 6 -0.000000151 -0.000000527 -0.000000322 21 6 -0.000000434 -0.000000724 -0.000000452 22 6 -0.000000600 -0.000000587 -0.000000230 23 6 -0.000000258 -0.000000150 -0.000000104 24 6 0.000000143 0.000000102 -0.000000132 25 6 0.000000063 -0.000000106 -0.000000151 26 6 0.000000290 0.000000290 0.000000093 27 6 0.000000595 0.000000742 0.000000292 28 6 0.000000757 0.000000958 0.000000396 29 6 0.000000663 0.000000750 0.000000281 30 6 0.000000397 0.000000314 0.000000051 31 6 0.000000211 0.000000108 -0.000000033 32 1 -0.000001151 0.000000982 0.000001313 33 1 -0.000000746 0.000000446 0.000000683 34 1 0.000000172 0.000000193 0.000000068 35 1 0.000000164 -0.000000595 -0.000000551 36 1 -0.000000383 -0.000001421 -0.000000938 37 1 -0.000000651 -0.000001127 -0.000000563 38 1 -0.000000697 -0.000000854 -0.000000288 39 1 0.000000364 0.000000409 0.000000180 40 1 0.000000384 0.000000142 -0.000000069 41 1 0.000000662 0.000000909 0.000000405 42 1 0.000000816 0.000000931 0.000000347 43 1 0.000000312 0.000000136 -0.000000039 44 1 -0.000000599 -0.000000289 0.000000052 45 1 -0.000000635 -0.000000263 0.000000087 46 1 0.000001032 0.000000012 -0.000000464 47 1 0.000001025 -0.000000508 -0.000000888 48 1 0.000001051 -0.000000070 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 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 0.000000237 RMS 0.000000031 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= 8.64D-12 DEPred=-1.96D-11 R=-4.42D-01 Trust test=-4.42D-01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00188 0.00239 0.00320 0.00347 0.00768 Eigenvalues --- 0.00972 0.01078 0.01320 0.01450 0.01633 Eigenvalues --- 0.01805 0.01885 0.02034 0.02061 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02204 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02258 0.02264 0.02277 0.02298 0.02373 Eigenvalues --- 0.02450 0.02493 0.02714 0.03210 0.04399 Eigenvalues --- 0.04762 0.04840 0.05121 0.05425 0.05546 Eigenvalues --- 0.05626 0.06005 0.06373 0.06622 0.07312 Eigenvalues --- 0.07607 0.08353 0.08499 0.09561 0.12648 Eigenvalues --- 0.15219 0.15546 0.15813 0.15928 0.15974 Eigenvalues --- 0.15998 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16014 0.16055 0.16183 0.16737 0.18732 Eigenvalues --- 0.19089 0.19390 0.20710 0.21960 0.22180 Eigenvalues --- 0.22258 0.22984 0.23399 0.23577 0.23814 Eigenvalues --- 0.24124 0.24688 0.24759 0.24943 0.24992 Eigenvalues --- 0.25046 0.25253 0.25803 0.26026 0.27008 Eigenvalues --- 0.27415 0.29084 0.29335 0.30448 0.31488 Eigenvalues --- 0.32035 0.33782 0.34122 0.34424 0.34512 Eigenvalues --- 0.34569 0.34678 0.34713 0.34829 0.35346 Eigenvalues --- 0.35423 0.35454 0.35478 0.35498 0.35541 Eigenvalues --- 0.35668 0.35953 0.35971 0.36274 0.37187 Eigenvalues --- 0.39275 0.40587 0.41376 0.42392 0.42541 Eigenvalues --- 0.43113 0.43990 0.45532 0.45938 0.46645 Eigenvalues --- 0.46835 0.46931 0.47035 0.47341 0.47875 Eigenvalues --- 0.47911 0.48206 0.49357 0.52056 0.52691 Eigenvalues --- 0.53299 0.53925 0.54524 0.56306 0.59543 Eigenvalues --- 0.64021 0.67822 1.27017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.36347181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81525 0.18475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 -0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 -0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 -0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 0.00000 -0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -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 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.880763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972129 6.683885 2 9 0 -2.022713 10.800297 2.799962 3 9 0 2.363347 9.401658 -0.057884 4 8 0 1.083664 8.433641 4.451397 5 7 0 1.115815 11.188026 5.100697 6 7 0 2.092494 10.915190 5.989035 7 7 0 2.736843 12.567163 4.584378 8 7 0 -0.483745 7.382301 6.488687 9 7 0 3.757618 4.217065 11.984189 10 6 0 3.038585 11.766973 5.638115 11 6 0 1.518634 12.169507 4.271777 12 6 0 -0.113280 10.433299 5.104930 13 6 0 -0.057446 9.194438 4.170707 14 6 0 -1.348437 8.333698 4.370288 15 6 0 -1.349797 7.107175 3.450946 16 6 0 -1.467940 7.888971 5.800950 17 6 0 -2.181507 7.280186 8.044544 18 6 0 -0.860945 7.037298 7.767577 19 6 0 2.977500 4.699703 11.271016 20 6 0 0.126032 6.446916 8.681545 21 6 0 -0.110934 6.377364 10.061338 22 6 0 0.818090 5.803880 10.912873 23 6 0 2.015373 5.291676 10.394974 24 6 0 2.267404 5.364832 9.019371 25 6 0 1.329223 5.937631 8.175659 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172038 9.309948 1.960954 28 6 0 1.278439 9.746373 0.649442 29 6 0 0.303691 10.525240 0.045847 30 6 0 -0.815981 10.874535 0.793110 31 6 0 -0.919922 10.436972 2.102817 32 1 0 3.979992 11.816102 6.168295 33 1 0 0.898801 12.558092 3.475560 34 1 0 0.937433 8.020062 5.322183 35 1 0 -2.212722 8.960745 4.132447 36 1 0 -2.731554 7.071906 8.950870 37 1 0 -1.022470 6.791973 10.479759 38 1 0 0.628947 5.756655 11.979922 39 1 0 3.195463 4.970154 8.619786 40 1 0 1.519437 5.989385 7.109485 41 1 0 1.954070 8.706412 2.404506 42 1 0 0.422932 10.848258 -0.982152 43 1 0 -1.610940 11.481377 0.373719 44 1 0 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6.318388 9.529201 4.990241 5.899982 18 C 2.541609 6.339326 8.787724 4.090028 5.314920 19 C 8.186566 11.574893 12.281268 8.002257 9.145330 20 C 3.981020 7.626405 9.492823 4.770565 6.023310 21 C 4.698408 8.714633 10.847445 6.093175 7.018215 22 C 6.072019 9.942518 11.648576 6.981178 7.928371 23 C 6.761972 10.214463 11.237227 6.787204 7.975307 24 C 6.292202 9.307547 9.934873 5.628962 7.112788 25 C 4.977262 7.986183 8.992225 4.490044 6.088315 26 C 5.254877 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348484 4.938827 5.162396 30 C 6.908514 2.342898 3.605784 4.790582 4.731323 31 C 5.588277 1.354314 4.064524 3.680152 3.700755 32 H 7.951318 6.957730 6.870836 4.772578 3.120538 33 H 6.798879 3.475849 4.959153 4.242349 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180703 35 H 2.836822 2.279380 6.220425 3.353466 4.120370 36 H 2.449981 7.227519 10.608648 6.054377 6.824114 37 H 4.422723 8.720460 11.371724 6.593332 7.268552 38 H 6.770981 10.804688 12.696572 8.003231 8.778415 39 H 7.117954 9.751425 9.779192 5.816435 7.441160 40 H 4.918270 7.366389 7.982917 3.637268 5.587845 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131605 43 H 7.345507 2.553446 4.506269 5.759951 5.464940 44 H 4.159716 2.309262 6.124345 3.357273 2.074355 45 H 3.480452 3.831553 6.766401 2.732968 2.038050 46 H 4.210509 4.649887 5.477951 2.605013 5.157841 47 H 3.467475 4.391936 6.575048 3.931239 5.952274 48 H 4.608105 3.475539 4.880061 3.343435 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400905 6.393855 0.000000 9 N 9.142177 11.203720 7.629445 0.000000 10 C 1.320518 1.357098 5.688201 9.888922 0.000000 11 C 2.202635 1.319046 5.642832 11.302021 2.083065 12 C 2.424727 3.598270 3.370551 10.047369 3.463701 13 C 3.299932 4.399370 2.972979 10.018955 4.284464 14 C 4.596134 5.887068 2.477995 10.049376 5.713206 15 C 5.726451 6.913520 3.170743 10.356383 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975404 8.007187 2.305106 7.757366 7.291880 18 C 5.188840 7.325042 1.377267 6.860369 6.489281 19 C 8.204562 10.327923 6.484383 1.161955 9.037678 20 C 5.575128 7.814124 2.460772 5.391485 6.785899 21 C 6.483102 8.741884 3.729976 4.830108 7.650638 22 C 7.210671 9.459041 4.874383 3.508066 8.265116 23 C 7.144380 9.338965 5.086785 2.591488 8.099639 24 C 6.326136 8.471311 4.247748 3.511162 7.281141 25 C 5.489990 7.670032 2.867019 4.833462 6.583485 26 C 4.052584 4.377410 4.430648 11.359814 4.677863 27 C 4.432773 4.465470 5.192091 11.536374 4.800258 28 C 5.526308 5.056434 6.541476 12.852863 5.662844 29 C 6.218791 5.539669 7.211679 13.937242 6.347834 30 C 5.954705 5.464545 6.689221 13.801448 6.255253 31 C 4.940246 4.905892 5.362567 12.578082 5.471472 32 H 2.099149 2.149025 6.299698 9.571805 1.081551 33 H 3.231344 2.146615 6.146477 12.253258 3.143435 34 H 3.187573 4.945539 1.946078 8.173038 4.307434 35 H 5.079534 6.140740 3.321553 10.945196 6.141512 36 H 6.842130 8.897611 3.348333 7.711064 8.143249 37 H 6.846204 9.068669 4.070302 5.634067 8.042655 38 H 8.040098 10.272308 5.833906 3.486967 9.063597 39 H 6.594001 8.614488 4.888416 3.493189 7.423727 40 H 5.084029 7.150203 2.517606 5.649187 6.152500 41 H 4.212685 4.502219 4.937282 10.732072 4.582514 42 H 7.168638 6.268578 8.285431 14.940511 7.177298 43 H 6.750390 6.149130 7.447539 14.710359 7.029474 44 H 3.252659 3.966347 4.092030 10.983480 4.115275 45 H 2.499606 4.181590 2.757098 9.226322 3.733250 46 H 5.616738 6.922440 2.988375 9.630101 6.632278 47 H 6.621222 7.907315 3.466605 10.528609 7.723573 48 H 6.082933 6.931981 4.178299 11.320470 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199324 4.781319 4.814832 3.912038 4.671489 18 C 6.650006 4.379671 4.270402 3.668769 4.344785 19 C 10.340000 8.969262 8.934648 8.918503 9.256075 20 C 7.357543 5.361035 5.284903 4.931626 5.474776 21 C 8.350055 6.404420 6.529801 6.143835 6.764960 22 C 9.225840 7.485397 7.597319 7.341610 7.879001 23 C 9.221976 7.678022 7.633455 7.540952 7.927164 24 C 8.330900 6.832266 6.601541 6.595637 6.864929 25 C 7.356116 5.632159 5.345024 5.233722 5.555888 26 C 3.298952 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531400 3.620877 3.664961 28 C 4.364697 4.718063 3.806380 4.768734 4.660624 29 C 4.694484 5.077070 4.349244 5.121833 5.100186 30 C 4.385032 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108595 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614539 7.613451 33 H 1.081274 2.862499 3.565362 4.867866 5.896549 34 H 4.319611 2.641005 1.922197 2.495932 3.092946 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120563 5.739824 5.874177 4.948420 5.670949 37 H 8.597332 6.555506 6.819622 6.309421 7.043486 38 H 10.066365 8.347898 8.559984 8.273918 8.859049 39 H 8.575991 7.290264 6.944084 7.072389 7.207160 40 H 6.800477 5.141242 4.625509 4.606918 4.781931 41 H 3.958450 3.814232 2.720999 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173279 6.065528 43 H 5.046050 5.072062 4.696866 5.094051 5.354546 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725872 4.169095 46 H 6.037630 4.212890 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028171 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940818 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241457 5.756235 10.303388 6.767302 27 C 4.871779 7.237145 6.558569 10.544730 7.379527 28 C 6.126220 8.528824 7.910998 11.881647 8.759517 29 C 6.573416 8.982524 8.552615 12.926352 9.551940 30 C 5.866609 8.207758 7.960502 12.739920 9.094976 31 C 4.524248 6.845510 6.606873 11.496175 7.764936 32 H 6.725866 7.877749 6.987800 8.813961 7.070898 33 H 5.727965 7.630216 7.210914 11.262522 8.065105 34 H 2.456059 4.205527 3.190602 7.111629 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603312 2.937507 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029577 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049651 9.629616 13.945275 10.622947 43 H 6.510043 8.764537 8.659184 13.630700 9.868274 44 H 3.390484 5.145702 5.013301 9.889693 6.133424 45 H 2.544601 3.911667 3.527762 8.134137 4.477007 46 H 2.764363 4.799045 4.188167 8.566982 5.082377 47 H 2.690588 4.481870 4.391372 9.420250 5.574251 48 H 3.434103 5.704703 5.401274 10.236051 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038607 9.082125 9.040803 7.933321 6.720641 27 C 8.709896 9.620533 9.380321 8.159964 7.072467 28 C 10.092788 11.004235 10.740708 9.499034 8.435226 29 C 10.848357 11.859515 11.722819 10.536133 9.391044 30 C 10.325778 11.436404 11.462141 10.369930 9.136572 31 C 8.970671 10.104619 10.190677 9.150102 7.885565 32 H 7.840366 8.285859 8.018272 7.258132 6.753703 33 H 9.088093 10.046866 10.095832 9.184219 8.130602 34 H 5.124170 6.015107 5.859971 4.742179 3.554201 35 H 6.800229 8.070055 8.399887 7.542157 6.167022 36 H 2.929706 4.249391 5.271430 5.282838 4.286893 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265337 9.061317 8.689751 7.417599 6.431391 42 H 11.926130 12.926466 12.761288 11.554241 10.430778 43 H 11.052191 12.215070 12.324289 11.278340 10.012390 44 H 7.098570 8.256951 8.569978 7.791017 6.554285 45 H 5.418196 6.521685 6.823476 6.103171 4.910162 46 H 6.438661 7.423649 7.301250 6.143070 4.914300 47 H 6.771786 7.924891 8.077514 7.111248 5.801530 48 H 7.828308 8.929713 8.929469 7.816226 6.535092 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645098 6.483819 7.257126 7.265020 33 H 3.118532 3.594319 4.004601 4.031076 3.601441 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993670 5.047800 4.094466 36 H 7.295130 8.312990 9.599298 10.021860 9.202090 37 H 8.338144 9.150197 10.519400 11.160757 10.513853 38 H 10.060638 10.644273 12.029940 12.855634 12.386495 39 H 8.159269 8.201714 9.487552 10.617616 10.592934 40 H 5.900326 6.136301 7.476977 8.482157 8.319582 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653666 4.738857 5.444904 5.226986 47 H 4.006635 4.726721 5.642013 5.964143 5.410570 48 H 2.663786 3.188631 3.929213 4.240283 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937913 4.899512 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842290 8.677268 8.559015 5.246698 5.201355 37 H 9.136175 8.297905 9.273521 5.652434 6.812388 38 H 11.039092 9.039990 10.892957 7.038725 8.940030 39 H 9.449518 7.313843 9.450636 5.027407 8.081429 40 H 7.127287 6.394592 7.532496 2.767097 5.623233 41 H 3.368335 5.285891 4.134753 3.165039 4.518033 42 H 3.389608 8.044768 4.798039 6.928784 6.055453 43 H 2.134963 8.059012 4.132740 6.554556 4.565498 44 H 2.791908 5.150434 2.706499 3.631942 2.574910 45 H 4.098062 4.579260 3.799996 2.544907 3.017900 46 H 4.248060 7.374729 6.209541 2.666758 3.061480 47 H 4.429976 8.567314 6.828812 3.905825 2.517678 48 H 3.069202 7.874699 5.717746 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310159 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297342 4.956762 4.300709 0.000000 40 H 4.757465 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816722 10.106711 7.357336 5.450502 42 H 11.084970 12.244102 13.927750 11.594665 9.501871 43 H 9.709106 11.156561 13.133677 11.554011 9.237520 44 H 6.037538 7.109350 9.066305 8.305710 6.107513 45 H 4.817814 5.517130 7.341656 6.676246 4.594673 46 H 5.810668 6.875697 8.450144 6.369322 4.032653 47 H 5.372541 6.960226 8.855907 7.529344 5.142446 48 H 6.701201 8.108443 9.920199 8.081974 5.695522 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492816 6.401561 6.062542 4.763050 4.394182 47 H 4.895077 6.879766 5.990999 4.921322 4.816772 48 H 3.550839 5.138574 4.553022 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435849357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2976 2766. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.48D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001158 -0.000000859 2 9 -0.000000065 -0.000000327 -0.000000236 3 9 0.000001028 0.000001386 0.000000600 4 8 0.000000262 0.000000360 0.000000154 5 7 -0.000000692 0.000000327 0.000000537 6 7 -0.000000816 0.000000425 0.000000747 7 7 -0.000001066 0.000000853 0.000001121 8 7 0.000000108 -0.000000394 -0.000000378 9 7 -0.000000254 0.000000109 0.000000189 10 6 -0.000001015 0.000000761 0.000001098 11 6 -0.000000773 0.000000524 0.000000794 12 6 -0.000000476 -0.000000104 0.000000176 13 6 0.000000087 0.000000079 -0.000000000 14 6 0.000000299 -0.000000342 -0.000000416 15 6 0.000000898 -0.000000224 -0.000000581 16 6 0.000000087 -0.000000583 -0.000000547 17 6 -0.000000280 -0.000001099 -0.000000748 18 6 -0.000000086 -0.000000681 -0.000000496 19 6 -0.000000276 0.000000009 0.000000027 20 6 -0.000000124 -0.000000523 -0.000000312 21 6 -0.000000444 -0.000000773 -0.000000411 22 6 -0.000000380 -0.000000658 -0.000000282 23 6 -0.000000185 -0.000000200 -0.000000048 24 6 0.000000101 0.000000059 0.000000079 25 6 0.000000151 -0.000000102 -0.000000127 26 6 0.000000316 0.000000302 0.000000091 27 6 0.000000579 0.000000744 0.000000307 28 6 0.000000763 0.000000951 0.000000408 29 6 0.000000668 0.000000759 0.000000275 30 6 0.000000400 0.000000305 0.000000059 31 6 0.000000226 0.000000092 -0.000000018 32 1 -0.000001140 0.000000993 0.000001321 33 1 -0.000000734 0.000000437 0.000000707 34 1 0.000000188 0.000000205 0.000000066 35 1 0.000000180 -0.000000585 -0.000000532 36 1 -0.000000373 -0.000001408 -0.000000915 37 1 -0.000000662 -0.000001087 -0.000000562 38 1 -0.000000697 -0.000000817 -0.000000325 39 1 0.000000300 0.000000404 0.000000175 40 1 0.000000359 0.000000117 -0.000000090 41 1 0.000000666 0.000000916 0.000000410 42 1 0.000000817 0.000000931 0.000000350 43 1 0.000000308 0.000000134 -0.000000039 44 1 -0.000000621 -0.000000285 0.000000047 45 1 -0.000000641 -0.000000267 0.000000099 46 1 0.000001025 0.000000019 -0.000000475 47 1 0.000001035 -0.000000509 -0.000000892 48 1 0.000001051 -0.000000077 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 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 0.000000099 RMS 0.000000021 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 63 DE= -1.59D-11 DEPred=-1.88D-12 R= 8.46D+00 Trust test= 8.46D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00221 0.00248 0.00320 0.00354 0.00767 Eigenvalues --- 0.00977 0.01058 0.01320 0.01428 0.01633 Eigenvalues --- 0.01805 0.01885 0.02032 0.02063 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02204 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02259 0.02263 0.02279 0.02297 0.02372 Eigenvalues --- 0.02454 0.02493 0.02716 0.03211 0.04402 Eigenvalues --- 0.04756 0.04860 0.05119 0.05420 0.05543 Eigenvalues --- 0.05625 0.06004 0.06356 0.06600 0.07289 Eigenvalues --- 0.07601 0.08331 0.08490 0.09559 0.12641 Eigenvalues --- 0.15140 0.15530 0.15789 0.15921 0.15957 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16013 0.16053 0.16168 0.16699 0.18719 Eigenvalues --- 0.19099 0.19345 0.20792 0.21957 0.22148 Eigenvalues --- 0.22264 0.22985 0.23372 0.23563 0.23813 Eigenvalues --- 0.24122 0.24692 0.24741 0.24943 0.24992 Eigenvalues --- 0.25033 0.25245 0.25765 0.25976 0.26903 Eigenvalues --- 0.27307 0.29075 0.29326 0.30442 0.31508 Eigenvalues --- 0.31984 0.33769 0.34130 0.34413 0.34512 Eigenvalues --- 0.34561 0.34619 0.34713 0.34825 0.35347 Eigenvalues --- 0.35423 0.35455 0.35481 0.35497 0.35544 Eigenvalues --- 0.35669 0.35952 0.35971 0.36269 0.37115 Eigenvalues --- 0.39299 0.40513 0.41237 0.42400 0.42544 Eigenvalues --- 0.43102 0.43951 0.45531 0.45911 0.46677 Eigenvalues --- 0.46855 0.46922 0.47066 0.47343 0.47842 Eigenvalues --- 0.47913 0.48201 0.49344 0.52037 0.52582 Eigenvalues --- 0.53193 0.53908 0.54525 0.56296 0.59528 Eigenvalues --- 0.63976 0.67779 1.26996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.00486551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20899502D-03 Skip linear search -- no minimum in search direction. 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 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 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0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.333726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961290 7.972139 6.683887 2 9 0 -2.022717 10.800287 2.799958 3 9 0 2.363358 9.401672 -0.057876 4 8 0 1.083668 8.433645 4.451399 5 7 0 1.115804 11.188033 5.100698 6 7 0 2.092487 10.915199 5.989033 7 7 0 2.736821 12.567184 4.584382 8 7 0 -0.483743 7.382294 6.488684 9 7 0 3.757610 4.217044 11.984186 10 6 0 3.038571 11.766991 5.638115 11 6 0 1.518615 12.169519 4.271782 12 6 0 -0.113286 10.433297 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348433 8.333692 4.370286 15 6 0 -1.349784 7.107168 3.450945 16 6 0 -1.467937 7.888967 5.800947 17 6 0 -2.181501 7.280198 8.044547 18 6 0 -0.860942 7.037299 7.767576 19 6 0 2.977494 4.699686 11.271013 20 6 0 0.126034 6.446914 8.681544 21 6 0 -0.110913 6.377401 10.061342 22 6 0 0.818108 5.803913 10.912877 23 6 0 2.015370 5.291664 10.394972 24 6 0 2.267382 5.364782 9.019363 25 6 0 1.329205 5.937586 8.175652 26 6 0 0.054295 9.652226 2.721912 27 6 0 1.172045 9.309955 1.960957 28 6 0 1.278447 9.746381 0.649446 29 6 0 0.303697 10.525244 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436968 2.102816 32 1 0 3.979979 11.816125 6.168294 33 1 0 0.898778 12.558103 3.475567 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212721 8.960734 4.132441 36 1 0 -2.731546 7.071923 8.950876 37 1 0 -1.022432 6.792047 10.479766 38 1 0 0.628980 5.756718 11.979929 39 1 0 3.195425 4.970069 8.619774 40 1 0 1.519403 5.989311 7.109473 41 1 0 1.954078 8.706423 2.404511 42 1 0 0.422939 10.848263 -0.982149 43 1 0 -1.610940 11.481370 0.373716 44 1 0 -0.936747 11.089835 4.817265 45 1 0 -0.268735 10.108205 6.135431 46 1 0 -0.459632 6.501014 3.633320 47 1 0 -2.235853 6.493277 3.632624 48 1 0 -1.352892 7.413212 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895329 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786256 0.000000 5 N 5.428735 3.910763 5.599854 2.830066 0.000000 6 N 5.889405 5.207524 6.239331 3.088713 1.348142 7 N 7.615171 5.381384 5.631208 4.453846 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355308 9 N 9.345455 12.692569 13.184672 9.037288 10.146735 10 C 7.175853 5.882710 6.204431 4.042417 2.078711 11 C 6.595893 4.072112 5.207736 3.765395 1.346356 12 C 4.081854 3.015544 5.818298 2.420415 1.442326 13 C 4.030186 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714436 3.809955 5.600358 2.946547 5.045222 16 C 1.736837 4.217760 7.161907 2.937455 4.248518 17 C 1.714133 6.318382 9.529200 4.990238 5.899970 18 C 2.541608 6.339324 8.787723 4.090027 5.314918 19 C 8.186565 11.574896 12.281269 8.002260 9.145344 20 C 3.981020 7.626404 9.492822 4.770564 6.023314 21 C 4.698409 8.714621 10.847434 6.093162 7.018191 22 C 6.072019 9.942510 11.648566 6.981168 7.928354 23 C 6.761971 10.214466 11.237228 6.787206 7.975319 24 C 6.292200 9.307559 9.934886 5.628978 7.112827 25 C 4.977260 7.986196 8.992238 4.490062 6.088355 26 C 5.254873 2.374472 3.622399 2.352800 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681715 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908509 2.342898 3.605784 4.790581 4.731320 31 C 5.588272 1.354314 4.064524 3.680152 3.700753 32 H 7.951307 6.957727 6.870825 4.772579 3.120538 33 H 6.798861 3.475845 4.959161 4.242356 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180708 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227512 10.608647 6.054373 6.824100 37 H 4.422724 8.720436 11.371702 6.593307 7.268502 38 H 6.770982 10.804673 12.696555 8.003214 8.778382 39 H 7.117952 9.751446 9.779215 5.816462 7.441222 40 H 4.918267 7.366412 7.982942 3.637306 5.587913 41 H 6.558436 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131601 43 H 7.345502 2.553446 4.506269 5.759951 5.464937 44 H 4.159697 2.309263 6.124345 3.357273 2.074354 45 H 3.480437 3.831555 6.766400 2.732967 2.038050 46 H 4.210518 4.649890 5.477958 2.605013 5.157842 47 H 3.467492 4.391936 6.575051 3.931239 5.952275 48 H 4.608114 3.475542 4.880063 3.343431 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400913 6.393863 0.000000 9 N 9.142198 11.203747 7.629444 0.000000 10 C 1.320518 1.357098 5.688210 9.888950 0.000000 11 C 2.202635 1.319045 5.642839 11.302042 2.083065 12 C 2.424727 3.598270 3.370554 10.047378 3.463701 13 C 3.299931 4.399372 2.972980 10.018959 4.284464 14 C 4.596135 5.887070 2.477995 10.049375 5.713207 15 C 5.726450 6.913523 3.170737 10.356374 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947621 17 C 5.975395 8.007175 2.305106 7.757364 7.291870 18 C 5.188840 7.325042 1.377267 6.860369 6.489282 19 C 8.204582 10.327947 6.484383 1.161955 9.037703 20 C 5.575134 7.814131 2.460772 5.391485 6.785908 21 C 6.483077 8.741859 3.729973 4.830108 7.650612 22 C 7.210654 9.459024 4.874380 3.508066 8.265099 23 C 7.144396 9.338985 5.086785 2.591488 8.099659 24 C 6.326185 8.471365 4.247750 3.511162 7.281198 25 C 5.490039 7.670082 2.867023 4.833461 6.583539 26 C 4.052580 4.377410 4.430648 11.359817 4.677860 27 C 4.432767 4.465470 5.192092 11.536377 4.800254 28 C 5.526300 5.056432 6.541477 12.852865 5.662837 29 C 6.218784 5.539665 7.211679 13.937244 6.347827 30 C 5.954700 5.464541 6.689221 13.801451 6.255247 31 C 4.940242 4.905890 5.362567 12.578085 5.471468 32 H 2.099149 2.149025 6.299709 9.571838 1.081551 33 H 3.231344 2.146615 6.146482 12.253276 3.143435 34 H 3.187577 4.945548 1.946079 8.173041 4.307441 35 H 5.079535 6.140740 3.321554 10.945197 6.141514 36 H 6.842118 8.897595 3.348333 7.711060 8.143236 37 H 6.846151 9.068613 4.070296 5.634067 8.042598 38 H 8.040063 10.272271 5.833903 3.486967 9.063559 39 H 6.594076 8.614572 4.888420 3.493188 7.423815 40 H 5.084111 7.150287 2.517613 5.649188 6.152589 41 H 4.212677 4.502221 4.937283 10.732074 4.582510 42 H 7.168630 6.268573 8.285431 14.940514 7.177290 43 H 6.750386 6.149124 7.447539 14.710363 7.029469 44 H 3.252660 3.966345 4.092031 10.983488 4.115275 45 H 2.499608 4.181590 2.757102 9.226330 3.733251 46 H 5.616736 6.922445 2.988367 9.630089 6.632280 47 H 6.621222 7.907318 3.466600 10.528599 7.723574 48 H 6.082930 6.931982 4.178294 11.320460 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479451 17 C 7.199311 4.781307 4.814827 3.912039 4.671495 18 C 6.650004 4.379666 4.270400 3.668768 4.344784 19 C 10.340018 8.969270 8.934651 8.918502 9.256066 20 C 7.357547 5.361034 5.284902 4.931625 5.474772 21 C 8.350030 6.404398 6.529788 6.143830 6.764961 22 C 9.225822 7.485382 7.597309 7.341606 7.879000 23 C 9.221991 7.678027 7.633457 7.540951 7.927157 24 C 8.330944 6.832292 6.601556 6.595639 6.864916 25 C 7.356158 5.632187 5.345040 5.233725 5.555875 26 C 3.298954 2.513351 1.523503 2.534425 2.996706 27 C 3.692848 3.577505 2.531399 3.620878 3.664963 28 C 4.364699 4.718062 3.806380 4.768735 4.660627 29 C 4.694483 5.077069 4.349244 5.121834 5.100189 30 C 4.385029 4.390930 3.847890 4.419906 4.641344 31 C 3.694943 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565365 4.867867 5.896553 34 H 4.319618 2.641007 1.922198 2.495931 3.092942 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120547 5.739810 5.874172 4.948421 5.670956 37 H 8.597278 6.555464 6.819597 6.309413 7.043492 38 H 10.066330 8.347871 8.559967 8.273912 8.859051 39 H 8.576060 7.290306 6.944109 7.072394 7.207143 40 H 6.800549 5.141292 4.625541 4.606924 4.781910 41 H 3.958455 3.814230 2.720998 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065531 43 H 5.046046 5.072062 4.696866 5.094051 5.354548 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760964 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303391 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982522 8.552614 12.926354 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845506 6.606870 11.496178 7.764935 32 H 6.725868 7.877741 6.987803 8.813991 7.070908 33 H 5.727963 7.630202 7.210910 11.262538 8.065107 34 H 2.456059 4.205524 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740807 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774273 4.029571 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783465 6.917244 42 H 7.638275 10.049649 9.629615 13.945277 10.622946 43 H 6.510042 8.764533 8.659182 13.630703 9.868274 44 H 3.390479 5.145687 5.013295 9.889699 6.133422 45 H 2.544599 3.911652 3.527757 8.134143 4.477006 46 H 2.764362 4.799050 4.188164 8.566970 5.082371 47 H 2.690589 4.481881 4.391374 9.420241 5.574249 48 H 3.434104 5.704708 5.401273 10.236042 6.523405 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038594 9.082115 9.040805 7.933335 6.720656 27 C 8.709884 9.620523 9.380323 8.159978 7.072481 28 C 10.092776 11.004225 10.740709 9.499047 8.435239 29 C 10.848345 11.859505 11.722820 10.536146 9.391057 30 C 10.325766 11.436394 11.462143 10.369942 9.136585 31 C 8.970659 10.104609 10.190679 9.150115 7.885578 32 H 7.840341 8.285843 8.018297 7.258196 6.753763 33 H 9.088068 10.046849 10.095844 9.184259 8.130640 34 H 5.124158 6.015098 5.859972 4.742194 3.554218 35 H 6.800226 8.070053 8.399888 7.542161 6.167026 36 H 2.929711 4.249393 5.271427 5.282831 4.286885 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265325 9.061307 8.689753 7.417613 6.431406 42 H 11.926119 12.926456 12.761290 11.554254 10.430790 43 H 11.052180 12.215061 12.324291 11.278353 10.012402 44 H 7.098548 8.256935 8.569982 7.791040 6.554309 45 H 5.418172 6.521668 6.823481 6.103197 4.910191 46 H 6.438660 7.423646 7.301240 6.143052 4.914282 47 H 6.771795 7.924896 8.077506 7.111229 5.801510 48 H 7.828307 8.929710 8.929461 7.816214 6.535080 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257117 7.265013 33 H 3.118536 3.594327 4.004609 4.031080 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295126 8.312988 9.599297 10.021857 9.202086 37 H 8.338120 9.150174 10.519378 11.160734 10.513830 38 H 10.060622 10.644257 12.029923 12.855618 12.386479 39 H 8.159293 8.201738 9.487575 10.617638 10.592956 40 H 5.900354 6.136330 7.477003 8.482182 8.319606 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320379 3.653671 4.738863 5.444910 5.226991 47 H 4.006636 4.726723 5.642015 5.964145 5.410571 48 H 2.663787 3.188631 3.929215 4.240286 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937920 4.899520 0.000000 35 H 2.823115 7.116704 4.801455 3.496261 0.000000 36 H 7.842286 8.677257 8.558997 5.246695 5.201356 37 H 9.136151 8.297847 9.273470 5.652411 6.812380 38 H 11.039076 9.039951 10.892924 7.038710 8.940025 39 H 9.449540 7.313943 9.450699 5.027432 8.081436 40 H 7.127312 6.394686 7.532561 2.767136 5.623240 41 H 3.368335 5.285885 4.134762 3.165038 4.518034 42 H 3.389608 8.044758 4.798043 6.928784 6.055452 43 H 2.134963 8.059005 4.132738 6.554556 4.565496 44 H 2.791909 5.150434 2.706495 3.631943 2.574910 45 H 4.098063 4.579262 3.799995 2.544909 3.017903 46 H 4.248063 7.374730 6.209548 2.666753 3.061480 47 H 4.429977 8.567315 6.828813 3.905823 2.517677 48 H 3.069205 7.874696 5.717750 3.760572 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310174 0.000000 38 H 4.711482 2.459585 0.000000 39 H 6.297333 4.956762 4.300709 0.000000 40 H 4.757455 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816699 10.106694 7.357362 5.450533 42 H 11.084968 12.244079 13.927733 11.594687 9.501895 43 H 9.709102 11.156538 13.133661 11.554032 9.237542 44 H 6.037521 7.109306 9.066278 8.305749 6.107556 45 H 4.817798 5.517083 7.341627 6.676287 4.594724 46 H 5.810674 6.875701 8.450144 6.369298 4.032625 47 H 5.372555 6.960244 8.855918 7.529316 5.142413 48 H 6.701208 8.108445 9.920198 8.081957 5.695505 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492821 6.401567 6.062546 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550838 5.138577 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435274713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000015 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3146 1663. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000243 -0.000001129 -0.000000794 2 9 -0.000000064 -0.000000323 -0.000000215 3 9 0.000001022 0.000001377 0.000000606 4 8 0.000000280 0.000000359 0.000000182 5 7 -0.000000617 0.000000131 0.000000784 6 7 -0.000000972 0.000000574 0.000000544 7 7 -0.000000734 0.000000908 0.000001145 8 7 0.000000032 -0.000000384 -0.000000281 9 7 -0.000000214 0.000000098 0.000000217 10 6 -0.000001063 0.000000724 0.000001161 11 6 -0.000001020 0.000000401 0.000000795 12 6 -0.000000390 0.000000050 0.000000179 13 6 0.000000085 -0.000000016 0.000000013 14 6 0.000000343 -0.000000307 -0.000000493 15 6 0.000000871 -0.000000235 -0.000000609 16 6 0.000000291 -0.000000683 -0.000000392 17 6 -0.000000179 -0.000001165 -0.000000745 18 6 -0.000000053 -0.000000629 -0.000000628 19 6 -0.000000255 -0.000000024 0.000000063 20 6 -0.000000181 -0.000000505 -0.000000312 21 6 -0.000000418 -0.000000810 -0.000000409 22 6 -0.000000599 -0.000000566 -0.000000272 23 6 -0.000000141 -0.000000219 -0.000000010 24 6 0.000000149 0.000000082 -0.000000039 25 6 0.000000084 -0.000000021 -0.000000179 26 6 0.000000310 0.000000295 0.000000098 27 6 0.000000588 0.000000736 0.000000318 28 6 0.000000784 0.000000960 0.000000362 29 6 0.000000681 0.000000744 0.000000279 30 6 0.000000378 0.000000325 0.000000061 31 6 0.000000216 0.000000095 -0.000000048 32 1 -0.000001148 0.000000997 0.000001302 33 1 -0.000000769 0.000000501 0.000000635 34 1 0.000000171 0.000000206 0.000000053 35 1 0.000000170 -0.000000555 -0.000000535 36 1 -0.000000407 -0.000001388 -0.000000948 37 1 -0.000000632 -0.000001157 -0.000000562 38 1 -0.000000707 -0.000000845 -0.000000328 39 1 0.000000343 0.000000419 0.000000159 40 1 0.000000392 0.000000118 -0.000000039 41 1 0.000000650 0.000000911 0.000000402 42 1 0.000000815 0.000000935 0.000000338 43 1 0.000000307 0.000000140 -0.000000043 44 1 -0.000000635 -0.000000293 0.000000073 45 1 -0.000000639 -0.000000281 0.000000024 46 1 0.000001037 0.000000028 -0.000000461 47 1 0.000001037 -0.000000504 -0.000000885 48 1 0.000001044 -0.000000072 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 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 0.000000232 RMS 0.000000040 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 64 DE= -4.00D-11 DEPred=-6.33D-12 R= 6.32D+00 Trust test= 6.32D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00193 0.00238 0.00322 0.00348 0.00768 Eigenvalues --- 0.00973 0.01081 0.01317 0.01452 0.01633 Eigenvalues --- 0.01805 0.01886 0.02035 0.02063 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02204 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02258 0.02264 0.02279 0.02298 0.02373 Eigenvalues --- 0.02451 0.02493 0.02715 0.03210 0.04385 Eigenvalues --- 0.04762 0.04806 0.05123 0.05426 0.05546 Eigenvalues --- 0.05625 0.06007 0.06373 0.06626 0.07321 Eigenvalues --- 0.07621 0.08349 0.08502 0.09554 0.12656 Eigenvalues --- 0.15253 0.15546 0.15809 0.15927 0.15972 Eigenvalues --- 0.15998 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16017 0.16060 0.16174 0.16743 0.18732 Eigenvalues --- 0.19098 0.19387 0.20736 0.21941 0.22131 Eigenvalues --- 0.22245 0.22986 0.23408 0.23580 0.23830 Eigenvalues --- 0.24126 0.24690 0.24746 0.24946 0.24994 Eigenvalues --- 0.25037 0.25250 0.25801 0.26030 0.26942 Eigenvalues --- 0.27394 0.29098 0.29340 0.30453 0.31467 Eigenvalues --- 0.32045 0.33790 0.34116 0.34431 0.34514 Eigenvalues --- 0.34568 0.34665 0.34711 0.34827 0.35344 Eigenvalues --- 0.35422 0.35455 0.35484 0.35497 0.35543 Eigenvalues --- 0.35669 0.35970 0.35977 0.36274 0.37158 Eigenvalues --- 0.39291 0.40544 0.41237 0.42406 0.42559 Eigenvalues --- 0.43107 0.43978 0.45532 0.45883 0.46726 Eigenvalues --- 0.46868 0.46936 0.47080 0.47344 0.47897 Eigenvalues --- 0.47956 0.48207 0.49398 0.52077 0.52387 Eigenvalues --- 0.53427 0.53952 0.54544 0.56324 0.59561 Eigenvalues --- 0.64070 0.67920 1.26990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.04695044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92939352D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54425 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24681 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 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-3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.400389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961305 7.972114 6.683881 2 9 0 -2.022710 10.800309 2.799968 3 9 0 2.363331 9.401642 -0.057894 4 8 0 1.083659 8.433635 4.451393 5 7 0 1.115831 11.188015 5.100697 6 7 0 2.092502 10.915174 5.989042 7 7 0 2.736874 12.567134 4.584380 8 7 0 -0.483747 7.382309 6.488690 9 7 0 3.757632 4.217100 11.984194 10 6 0 3.038603 11.766946 5.638123 11 6 0 1.518663 12.169488 4.271775 12 6 0 -0.113272 10.433300 5.104929 13 6 0 -0.057448 9.194437 4.170706 14 6 0 -1.348443 8.333705 4.370291 15 6 0 -1.349815 7.107185 3.450944 16 6 0 -1.467944 7.888973 5.800951 17 6 0 -2.181516 7.280168 8.044538 18 6 0 -0.860950 7.037295 7.767576 19 6 0 2.977509 4.699730 11.271021 20 6 0 0.126030 6.446919 8.681545 21 6 0 -0.110958 6.377321 10.061333 22 6 0 0.818069 5.803846 10.912869 23 6 0 2.015379 5.291694 10.394978 24 6 0 2.267431 5.364896 9.019380 25 6 0 1.329246 5.937686 8.175668 26 6 0 0.054289 9.652225 2.721910 27 6 0 1.172029 9.309940 1.960948 28 6 0 1.278428 9.746364 0.649435 29 6 0 0.303683 10.525238 0.045845 30 6 0 -0.815984 10.874540 0.793112 31 6 0 -0.919923 10.436977 2.102819 32 1 0 3.980008 11.816069 6.168307 33 1 0 0.898838 12.558075 3.475553 34 1 0 0.937429 8.020060 5.322181 35 1 0 -2.212726 8.960758 4.132455 36 1 0 -2.731566 7.071880 8.950861 37 1 0 -1.022516 6.791887 10.479749 38 1 0 0.628908 5.756585 11.979913 39 1 0 3.195510 4.970258 8.619801 40 1 0 1.519477 5.989474 7.109498 41 1 0 1.954058 8.706399 2.404496 42 1 0 0.422922 10.848256 -0.982155 43 1 0 -1.610941 11.481386 0.373723 44 1 0 -0.936724 11.089850 4.817265 45 1 0 -0.268725 10.108209 6.135429 46 1 0 -0.459666 6.501023 3.633307 47 1 0 -2.235887 6.493302 3.632630 48 1 0 -1.352931 7.413235 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895347 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643139 4.240032 4.786258 0.000000 5 N 5.428768 3.910768 5.599861 2.830060 0.000000 6 N 5.889428 5.207528 6.239356 3.088715 1.348141 7 N 7.615206 5.381397 5.631215 4.453832 2.190054 8 N 2.554263 5.259068 7.418984 2.777162 4.355292 9 N 9.345457 12.692557 13.184667 9.037278 10.146689 10 C 7.175880 5.882720 6.204455 4.042412 2.078711 11 C 6.595932 4.072124 5.207731 3.765380 1.346356 12 C 4.081889 3.015542 5.818300 2.420415 1.442326 13 C 4.030200 2.884441 4.876901 1.399904 2.493154 14 C 2.843374 3.000780 5.875932 2.435504 3.840992 15 C 3.714415 3.809950 5.600351 2.946551 5.045222 16 C 1.736838 4.217765 7.161906 2.937455 4.248520 17 C 1.714132 6.318396 9.529202 4.990245 5.899997 18 C 2.541608 6.339329 8.787725 4.090030 5.314921 19 C 8.186566 11.574886 12.281267 8.002253 9.145304 20 C 3.981020 7.626404 9.492824 4.770565 6.023302 21 C 4.698406 8.714645 10.847460 6.093190 7.018240 22 C 6.072018 9.942526 11.648589 6.981190 7.928385 23 C 6.761972 10.214459 11.237227 6.787201 7.975286 24 C 6.292204 9.307530 9.934859 5.628942 7.112734 25 C 4.977264 7.986167 8.992211 4.490022 6.088263 26 C 5.254883 2.374471 3.622399 2.352801 3.023930 27 C 6.417190 3.623743 2.345918 2.641597 3.659009 28 C 7.585370 4.078370 1.340210 4.026918 4.681723 29 C 7.825734 3.615655 2.348485 4.938828 5.162402 30 C 6.908519 2.342898 3.605785 4.790582 4.731328 31 C 5.588284 1.354314 4.064524 3.680152 3.700760 32 H 7.951329 6.957737 6.870857 4.772577 3.120537 33 H 6.798905 3.475859 4.959138 4.242337 2.136643 34 H 4.129970 4.780561 5.734734 0.975038 3.180695 35 H 2.836822 2.279380 6.220426 3.353465 4.120370 36 H 2.449980 7.227527 10.608649 6.054381 6.824133 37 H 4.422721 8.720486 11.371750 6.593360 7.268608 38 H 6.770979 10.804703 12.696592 8.003250 8.778447 39 H 7.117956 9.751398 9.779166 5.816401 7.441079 40 H 4.918274 7.366361 7.982888 3.637223 5.587758 41 H 6.558437 4.511712 2.591184 2.240933 3.759061 42 H 8.859644 4.504206 2.590779 5.982508 6.131610 43 H 7.345514 2.553446 4.506269 5.759952 5.464946 44 H 4.159743 2.309261 6.124344 3.357273 2.074355 45 H 3.480472 3.831549 6.766403 2.732969 2.038050 46 H 4.210499 4.649883 5.477944 2.605016 5.157840 47 H 3.467456 4.391934 6.575045 3.931241 5.952274 48 H 4.608094 3.475533 4.880059 3.343440 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400891 6.393842 0.000000 9 N 9.142139 11.203672 7.629444 0.000000 10 C 1.320518 1.357098 5.688186 9.888873 0.000000 11 C 2.202635 1.319046 5.642822 11.301985 2.083066 12 C 2.424725 3.598270 3.370548 10.047354 3.463700 13 C 3.299934 4.399369 2.972977 10.018948 4.284465 14 C 4.596133 5.887068 2.477997 10.049376 5.713205 15 C 5.726453 6.913519 3.170752 10.356397 6.764268 16 C 4.676542 6.406694 1.303203 8.889420 5.947617 17 C 5.975413 8.007201 2.305106 7.757367 7.291889 18 C 5.188835 7.325039 1.377267 6.860369 6.489274 19 C 8.204528 10.327881 6.484382 1.161955 9.037633 20 C 5.575113 7.814109 2.460772 5.391485 6.785882 21 C 6.483124 8.741908 3.729980 4.830108 7.650659 22 C 7.210682 9.459052 4.874385 3.508066 8.265125 23 C 7.144350 9.338931 5.086785 2.591488 8.099601 24 C 6.326068 8.471236 4.247744 3.511161 7.281062 25 C 5.489925 7.669964 2.867015 4.833461 6.583411 26 C 4.052592 4.377414 4.430647 11.359808 4.677870 27 C 4.432785 4.465473 5.192091 11.536370 4.800270 28 C 5.526321 5.056441 6.541477 12.852859 5.662859 29 C 6.218803 5.539680 7.211679 13.937237 6.347850 30 C 5.954715 5.464558 6.689220 13.801442 6.255267 31 C 4.940253 4.905902 5.362566 12.578075 5.471482 32 H 2.099149 2.149025 6.299681 9.571746 1.081551 33 H 3.231344 2.146615 6.146470 12.253226 3.143436 34 H 3.187567 4.945527 1.946076 8.173033 4.307425 35 H 5.079531 6.140743 3.321552 10.945194 6.141512 36 H 6.842142 8.897629 3.348334 7.711068 8.143262 37 H 6.846260 9.068730 4.070310 5.634066 8.042713 38 H 8.040130 10.272342 5.833910 3.486968 9.063629 39 H 6.593902 8.614377 4.888411 3.493189 7.423610 40 H 5.083926 7.150098 2.517598 5.649186 6.152388 41 H 4.212697 4.502218 4.937282 10.732068 4.582524 42 H 7.168651 6.268590 8.285431 14.940506 7.177315 43 H 6.750399 6.149144 7.447538 14.710353 7.029488 44 H 3.252657 3.966349 4.092030 10.983466 4.115275 45 H 2.499603 4.181590 2.757092 9.226308 3.733248 46 H 5.616740 6.922435 2.988387 9.630121 6.632278 47 H 6.621222 7.907314 3.466613 10.528627 7.723572 48 H 6.082938 6.931982 4.178307 11.320486 6.979504 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368274 1.552633 0.000000 14 C 4.789909 2.544335 1.564404 0.000000 15 C 5.876124 3.915066 2.558298 1.532824 0.000000 16 C 5.438843 2.965330 2.520205 1.502949 2.479451 17 C 7.199341 4.781336 4.814838 3.912039 4.671483 18 C 6.650007 4.379676 4.270404 3.668770 4.344788 19 C 10.339969 8.969249 8.934642 8.918504 9.256089 20 C 7.357534 5.361034 5.284903 4.931627 5.474784 21 C 8.350081 6.404444 6.529816 6.143840 6.764962 22 C 9.225853 7.485413 7.597329 7.341614 7.879006 23 C 9.221951 7.678012 7.633451 7.540953 7.927177 24 C 8.330840 6.832232 6.601523 6.595636 6.864949 25 C 7.356060 5.632125 5.345004 5.233719 5.555908 26 C 3.298952 2.513351 1.523504 2.534425 2.996702 27 C 3.692843 3.577507 2.531400 3.620876 3.664958 28 C 4.364697 4.718065 3.806381 4.768733 4.660620 29 C 4.694488 5.077070 4.349244 5.121833 5.100181 30 C 4.385039 4.390930 3.847891 4.419905 4.641337 31 C 3.694951 3.108596 2.562016 3.122309 3.617978 32 H 3.127292 4.449467 5.211949 6.614537 7.613452 33 H 1.081274 2.862499 3.565358 4.867866 5.896545 34 H 4.319600 2.641003 1.922196 2.495932 3.092952 35 H 4.923273 2.742589 2.168246 1.093959 2.155181 36 H 8.120585 5.739843 5.874184 4.948420 5.670941 37 H 8.597391 6.555555 6.819651 6.309431 7.043482 38 H 10.066399 8.347927 8.560002 8.273924 8.859050 39 H 8.575900 7.290212 6.944053 7.072384 7.207185 40 H 6.800386 5.141183 4.625472 4.606913 4.781959 41 H 3.958444 3.814233 2.720999 3.861316 3.816820 42 H 5.527213 6.124727 5.433033 6.173279 6.065523 43 H 5.046059 5.072062 4.696866 5.094051 5.354542 44 H 2.737171 1.091733 2.187179 2.822345 4.230732 45 H 3.304064 1.091687 2.177098 2.725870 4.169095 46 H 6.037625 4.212892 2.775798 2.166054 1.092270 47 H 6.835513 4.711342 3.511589 2.172277 1.093154 48 H 5.862117 4.238383 2.824821 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719890 3.028168 2.501874 3.717027 1.401721 22 C 5.975393 4.405038 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539159 4.940821 3.761742 2.452864 2.422913 25 C 4.155848 3.760971 2.484480 3.718940 1.401057 26 C 3.860925 6.241462 5.756237 10.303384 6.767303 27 C 4.871779 7.237148 6.558571 10.544727 7.379528 28 C 6.126220 8.528826 7.911000 11.881644 8.759518 29 C 6.573416 8.982527 8.552617 12.926348 9.551941 30 C 5.866610 8.207763 7.960504 12.739916 9.094977 31 C 4.524249 6.845516 6.606875 11.496170 7.764936 32 H 6.725861 7.877754 6.987790 8.813907 7.070875 33 H 5.727970 7.630236 7.210917 11.262494 8.065099 34 H 2.456059 4.205530 3.190604 7.111625 3.797166 35 H 2.118325 4.257905 4.329100 9.800715 5.699420 36 H 3.490890 1.080444 2.213722 6.603315 2.937509 37 H 4.826299 2.740794 2.728042 4.582950 2.161411 38 H 6.864651 5.070203 4.647975 2.671216 3.407150 39 H 6.181636 5.880393 4.631825 2.673888 3.406765 40 H 3.774266 4.029583 2.682802 4.594297 2.149950 41 H 4.890213 7.137729 6.282738 9.783461 6.917245 42 H 7.638275 10.049653 9.629618 13.945272 10.622948 43 H 6.510045 8.764542 8.659186 13.630695 9.868275 44 H 3.390493 5.145723 5.013310 9.889682 6.133426 45 H 2.544604 3.911685 3.527768 8.134124 4.477006 46 H 2.764364 4.799040 4.188173 8.567001 5.082389 47 H 2.690586 4.481858 4.391373 9.420266 5.574258 48 H 3.434104 5.704697 5.401277 10.236066 6.523417 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038621 9.082136 9.040800 7.933305 6.720624 27 C 8.709911 9.620545 9.380320 8.159948 7.072451 28 C 10.092803 11.004247 10.740707 9.499020 8.435211 29 C 10.848371 11.859526 11.722817 10.536118 9.391030 30 C 10.325791 11.436414 11.462138 10.369914 9.136557 31 C 8.970684 10.104628 10.190674 9.150085 7.885549 32 H 7.840384 8.285864 8.018227 7.258042 6.753622 33 H 9.088119 10.046881 10.095810 9.184166 8.130552 34 H 5.124185 6.015118 5.859968 4.742161 3.554179 35 H 6.800233 8.070057 8.399886 7.542153 6.167017 36 H 2.929700 4.249387 5.271434 5.282846 4.286900 37 H 1.085299 2.133441 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156489 3.406307 3.872409 39 H 3.871767 3.406649 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395171 2.144104 1.084245 41 H 8.265352 9.061329 8.689750 7.417583 6.431375 42 H 11.926144 12.926477 12.761287 11.554227 10.430764 43 H 11.052204 12.215079 12.324286 11.278325 10.012375 44 H 7.098595 8.256968 8.569970 7.790987 6.554256 45 H 5.418222 6.521702 6.823466 6.103137 4.910127 46 H 6.438666 7.423657 7.301268 6.143096 4.914326 47 H 6.771780 7.924890 8.077529 7.111277 5.801558 48 H 7.828311 8.929719 8.929482 7.816246 6.535109 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654303 5.645113 6.483838 7.257145 7.265036 33 H 3.118526 3.594306 4.004590 4.031070 3.601443 34 H 3.194575 3.607869 4.993091 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295135 8.312993 9.599301 10.021863 9.202095 37 H 8.338172 9.150224 10.519427 11.160783 10.513879 38 H 10.060657 10.644293 12.029960 12.855653 12.386512 39 H 8.159240 8.201685 9.487525 10.617589 10.592908 40 H 5.900293 6.136269 7.476948 8.482130 8.319555 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962242 4.031718 45 H 3.458956 4.487683 5.711457 6.130628 5.424676 46 H 3.320371 3.653660 4.738850 5.444896 5.226980 47 H 4.006633 4.726718 5.642010 5.964139 5.410567 48 H 2.663784 3.188630 3.929210 4.240278 3.854499 31 32 33 34 35 31 C 0.000000 32 H 6.514554 0.000000 33 H 3.113092 4.158739 0.000000 34 H 4.433457 4.937904 4.899500 0.000000 35 H 2.823116 7.116701 4.801462 3.496260 0.000000 36 H 7.842296 8.677278 8.559040 5.246703 5.201355 37 H 9.136201 8.297962 9.273580 5.652460 6.812396 38 H 11.039109 9.040020 10.892992 7.038743 8.940033 39 H 9.449490 7.313711 9.450553 5.027377 8.081422 40 H 7.127258 6.394471 7.532415 2.767050 5.623225 41 H 3.368335 5.285905 4.134738 3.165040 4.518033 42 H 3.389608 8.044789 4.798034 6.928785 6.055454 43 H 2.134963 8.059028 4.132746 6.554556 4.565499 44 H 2.791907 5.150433 2.706504 3.631942 2.574913 45 H 4.098060 4.579257 3.799999 2.544906 3.017894 46 H 4.248054 7.374730 6.209532 2.666766 3.061480 47 H 4.429973 8.567313 6.828810 3.905830 2.517678 48 H 3.069197 7.874704 5.717741 3.760584 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310140 0.000000 38 H 4.711469 2.459582 0.000000 39 H 6.297352 4.956762 4.300710 0.000000 40 H 4.757477 4.296998 4.956641 2.475662 0.000000 41 H 8.214719 8.816749 10.106732 7.357307 5.450467 42 H 11.084972 12.244128 13.927769 11.594639 9.501845 43 H 9.709112 11.156586 13.133694 11.553985 9.237494 44 H 6.037561 7.109400 9.066335 8.305663 6.107462 45 H 4.817835 5.517183 7.341686 6.676194 4.594612 46 H 5.810661 6.875694 8.450148 6.369355 4.032691 47 H 5.372526 6.960206 8.855898 7.529383 5.142491 48 H 6.701193 8.108441 9.920202 8.081998 5.695547 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961567 4.511423 0.000000 45 H 4.563518 7.189301 6.073255 1.774091 0.000000 46 H 3.492810 6.401553 6.062536 4.763052 4.394185 47 H 4.895074 6.879762 5.990995 4.921325 4.816771 48 H 3.550839 5.138568 4.553016 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312742 0.0724253 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436652103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000029 -0.000019 0.000026 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2451 1409. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000208 -0.000001271 -0.000001084 2 9 0.000000008 -0.000000384 -0.000000325 3 9 0.000001198 0.000001336 0.000000461 4 8 0.000000453 0.000000302 -0.000000134 5 7 -0.000000897 0.000000869 0.000000226 6 7 -0.000000521 0.000000288 0.000001004 7 7 -0.000001262 0.000000988 0.000001053 8 7 -0.000000243 -0.000000388 -0.000000302 9 7 -0.000000447 0.000000167 0.000000109 10 6 -0.000001015 0.000000626 0.000001080 11 6 -0.000000819 0.000000176 0.000000950 12 6 -0.000000536 -0.000000692 -0.000000053 13 6 -0.000000101 0.000000724 0.000000028 14 6 0.000000402 -0.000000519 -0.000000348 15 6 0.000000909 -0.000000152 -0.000000420 16 6 0.000000178 -0.000000367 -0.000000586 17 6 -0.000000167 -0.000000858 -0.000000863 18 6 0.000000069 -0.000000933 -0.000000370 19 6 0.000000233 -0.000000211 0.000000289 20 6 -0.000000005 -0.000000565 -0.000000323 21 6 -0.000000448 -0.000000711 -0.000000724 22 6 -0.000000130 -0.000000742 -0.000000385 23 6 -0.000000521 -0.000000054 -0.000000074 24 6 -0.000000101 0.000000126 0.000000010 25 6 0.000000078 -0.000000145 0.000000014 26 6 0.000000386 0.000000118 0.000000111 27 6 0.000000671 0.000000680 0.000000321 28 6 0.000000382 0.000001082 0.000000727 29 6 0.000000852 0.000000700 0.000000055 30 6 0.000000443 0.000000260 0.000000163 31 6 0.000000051 0.000000293 0.000000093 32 1 -0.000001077 0.000001044 0.000001318 33 1 -0.000000630 0.000000446 0.000000779 34 1 0.000000138 0.000000134 0.000000291 35 1 0.000000095 -0.000000510 -0.000000551 36 1 -0.000000303 -0.000001430 -0.000000883 37 1 -0.000000703 -0.000001008 -0.000000539 38 1 -0.000000653 -0.000000816 -0.000000270 39 1 0.000000302 0.000000368 0.000000244 40 1 0.000000328 0.000000118 -0.000000078 41 1 0.000000670 0.000000957 0.000000406 42 1 0.000000797 0.000000918 0.000000410 43 1 0.000000281 0.000000130 -0.000000025 44 1 -0.000000606 -0.000000243 -0.000000049 45 1 -0.000000623 -0.000000200 0.000000222 46 1 0.000001021 0.000000023 -0.000000518 47 1 0.000000991 -0.000000572 -0.000000910 48 1 0.000001079 -0.000000104 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 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 0.000000415 RMS 0.000000106 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 65 DE= 7.09D-11 DEPred=-2.40D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00222 0.00274 0.00320 0.00364 0.00766 Eigenvalues --- 0.00979 0.01049 0.01317 0.01420 0.01632 Eigenvalues --- 0.01806 0.01885 0.02030 0.02064 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02193 Eigenvalues --- 0.02204 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02260 0.02263 0.02281 0.02297 0.02371 Eigenvalues --- 0.02455 0.02493 0.02718 0.03211 0.04404 Eigenvalues --- 0.04750 0.04872 0.05118 0.05415 0.05540 Eigenvalues --- 0.05624 0.06007 0.06362 0.06585 0.07289 Eigenvalues --- 0.07609 0.08315 0.08498 0.09553 0.12635 Eigenvalues --- 0.15066 0.15518 0.15790 0.15919 0.15955 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16015 0.16059 0.16165 0.16695 0.18702 Eigenvalues --- 0.19093 0.19339 0.20818 0.21937 0.22091 Eigenvalues --- 0.22249 0.22991 0.23351 0.23558 0.23801 Eigenvalues --- 0.24121 0.24674 0.24740 0.24943 0.24998 Eigenvalues --- 0.25026 0.25241 0.25747 0.25980 0.26848 Eigenvalues --- 0.27273 0.29086 0.29324 0.30451 0.31473 Eigenvalues --- 0.31869 0.33793 0.34143 0.34413 0.34508 Eigenvalues --- 0.34544 0.34584 0.34710 0.34825 0.35346 Eigenvalues --- 0.35423 0.35454 0.35484 0.35496 0.35543 Eigenvalues --- 0.35669 0.35961 0.35971 0.36276 0.37062 Eigenvalues --- 0.39294 0.40544 0.41206 0.42425 0.42517 Eigenvalues --- 0.43043 0.43944 0.45535 0.45837 0.46724 Eigenvalues --- 0.46857 0.46915 0.47061 0.47338 0.47887 Eigenvalues --- 0.47938 0.48196 0.49290 0.52089 0.52355 Eigenvalues --- 0.53185 0.53926 0.54536 0.56295 0.59532 Eigenvalues --- 0.63980 0.67751 1.26942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.79211739D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32525 0.67475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54425 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 -0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 -0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.417029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972131 6.683885 2 9 0 -2.022715 10.800294 2.799960 3 9 0 2.363350 9.401663 -0.057881 4 8 0 1.083665 8.433642 4.451397 5 7 0 1.115812 11.188027 5.100698 6 7 0 2.092491 10.915190 5.989036 7 7 0 2.736838 12.567167 4.584382 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757617 4.217061 11.984188 10 6 0 3.038581 11.766975 5.638118 11 6 0 1.518630 12.169509 4.271780 12 6 0 -0.113282 10.433298 5.104930 13 6 0 -0.057447 9.194438 4.170707 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349794 7.107173 3.450945 16 6 0 -1.467939 7.888970 5.800949 17 6 0 -2.181505 7.280189 8.044544 18 6 0 -0.860944 7.037298 7.767576 19 6 0 2.977499 4.699700 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110927 6.377375 10.061339 22 6 0 0.818096 5.803891 10.912874 23 6 0 2.015373 5.291674 10.394974 24 6 0 2.267398 5.364819 9.019368 25 6 0 1.329218 5.937619 8.175656 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278441 9.746376 0.649443 29 6 0 0.303693 10.525242 0.045848 30 6 0 -0.815981 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979988 11.816105 6.168298 33 1 0 0.898797 12.558094 3.475563 34 1 0 0.937434 8.020062 5.322183 35 1 0 -2.212723 8.960742 4.132446 36 1 0 -2.731552 7.071910 8.950871 37 1 0 -1.022458 6.791996 10.479760 38 1 0 0.628957 5.756675 11.979923 39 1 0 3.195453 4.970130 8.619782 40 1 0 1.519427 5.989364 7.109481 41 1 0 1.954072 8.706416 2.404507 42 1 0 0.422934 10.848260 -0.982151 43 1 0 -1.610940 11.481375 0.373718 44 1 0 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6.318387 9.529201 4.990240 5.899977 18 C 2.541609 6.339326 8.787723 4.090027 5.314918 19 C 8.186565 11.574894 12.281268 8.002258 9.145331 20 C 3.981020 7.626404 9.492822 4.770564 6.023309 21 C 4.698408 8.714629 10.847441 6.093171 7.018206 22 C 6.072019 9.942515 11.648572 6.981175 7.928363 23 C 6.761971 10.214464 11.237227 6.787205 7.975308 24 C 6.292201 9.307550 9.934877 5.628966 7.112797 25 C 4.977261 7.986187 8.992229 4.490049 6.088325 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348484 4.938827 5.162396 30 C 6.908513 2.342898 3.605784 4.790581 4.731323 31 C 5.588276 1.354314 4.064524 3.680152 3.700756 32 H 7.951313 6.957731 6.870834 4.772577 3.120538 33 H 6.798875 3.475850 4.959154 4.242350 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180703 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449981 7.227517 10.608647 6.054375 6.824109 37 H 4.422723 8.720453 11.371717 6.593324 7.268535 38 H 6.770981 10.804683 12.696566 8.003226 8.778402 39 H 7.117953 9.751431 9.779199 5.816442 7.441176 40 H 4.918269 7.366396 7.982924 3.637279 5.587863 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131605 43 H 7.345506 2.553446 4.506269 5.759951 5.464941 44 H 4.159712 2.309262 6.124344 3.357273 2.074354 45 H 3.480447 3.831552 6.766401 2.732968 2.038050 46 H 4.210511 4.649887 5.477953 2.605013 5.157841 47 H 3.467480 4.391935 6.575050 3.931239 5.952275 48 H 4.608107 3.475539 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400905 6.393855 0.000000 9 N 9.142178 11.203722 7.629445 0.000000 10 C 1.320517 1.357098 5.688201 9.888924 0.000000 11 C 2.202635 1.319046 5.642832 11.302023 2.083065 12 C 2.424726 3.598270 3.370552 10.047371 3.463700 13 C 3.299931 4.399370 2.972979 10.018956 4.284464 14 C 4.596133 5.887069 2.477995 10.049376 5.713205 15 C 5.726450 6.913521 3.170742 10.356381 6.764267 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975399 8.007182 2.305106 7.757366 7.291875 18 C 5.188837 7.325040 1.377267 6.860369 6.489278 19 C 8.204564 10.327924 6.484383 1.161955 9.037679 20 C 5.575126 7.814123 2.460772 5.391485 6.785897 21 C 6.483091 8.741873 3.729975 4.830108 7.650625 22 C 7.210661 9.459032 4.874382 3.508066 8.265106 23 C 7.144380 9.338966 5.086785 2.591488 8.099639 24 C 6.326147 8.471322 4.247748 3.511162 7.281152 25 C 5.490001 7.670043 2.867020 4.833462 6.583496 26 C 4.052584 4.377411 4.430648 11.359815 4.677862 27 C 4.432772 4.465470 5.192091 11.536375 4.800258 28 C 5.526306 5.056434 6.541476 12.852863 5.662843 29 C 6.218790 5.539670 7.211679 13.937242 6.347834 30 C 5.954705 5.464547 6.689221 13.801448 6.255253 31 C 4.940246 4.905894 5.362567 12.578083 5.471472 32 H 2.099149 2.149025 6.299698 9.571807 1.081551 33 H 3.231344 2.146615 6.146478 12.253260 3.143435 34 H 3.187572 4.945540 1.946078 8.173039 4.307434 35 H 5.079534 6.140741 3.321553 10.945196 6.141513 36 H 6.842124 8.897604 3.348333 7.711062 8.143242 37 H 6.846185 9.068649 4.070300 5.634067 8.042634 38 H 8.040083 10.272292 5.833905 3.486967 9.063580 39 H 6.594019 8.614508 4.888417 3.493189 7.423748 40 H 5.084050 7.150224 2.517609 5.649187 6.152522 41 H 4.212683 4.502219 4.937282 10.732072 4.582512 42 H 7.168637 6.268579 8.285431 14.940511 7.177298 43 H 6.750391 6.149131 7.447539 14.710360 7.029475 44 H 3.252660 3.966347 4.092031 10.983482 4.115275 45 H 2.499607 4.181590 2.757099 9.226325 3.733250 46 H 5.616736 6.922441 2.988373 9.630099 6.632278 47 H 6.621221 7.907316 3.466604 10.528608 7.723572 48 H 6.082932 6.931982 4.178298 11.320468 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520204 1.502949 2.479451 17 C 7.199320 4.781316 4.814830 3.912039 4.671491 18 C 6.650004 4.379669 4.270401 3.668769 4.344785 19 C 10.340002 8.969264 8.934649 8.918503 9.256073 20 C 7.357541 5.361034 5.284902 4.931626 5.474776 21 C 8.350045 6.404413 6.529797 6.143833 6.764961 22 C 9.225831 7.485392 7.597315 7.341608 7.879002 23 C 9.221977 7.678023 7.633456 7.540952 7.927163 24 C 8.330910 6.832273 6.601545 6.595638 6.864926 25 C 7.356126 5.632167 5.345029 5.233723 5.555885 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660625 29 C 4.694485 5.077069 4.349244 5.121834 5.100186 30 C 4.385033 4.390930 3.847890 4.419906 4.641342 31 C 3.694946 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862498 3.565363 4.867867 5.896551 34 H 4.319611 2.641006 1.922197 2.495931 3.092945 35 H 4.923271 2.742590 2.168246 1.093959 2.155181 36 H 8.120558 5.739820 5.874175 4.948420 5.670951 37 H 8.597313 6.555493 6.819614 6.309419 7.043488 38 H 10.066351 8.347890 8.559978 8.273916 8.859050 39 H 8.576008 7.290276 6.944091 7.072391 7.207156 40 H 6.800496 5.141257 4.625519 4.606921 4.781926 41 H 3.958451 3.814231 2.720998 3.861317 3.816824 42 H 5.527210 6.124727 5.433032 6.173280 6.065529 43 H 5.046051 5.072062 4.696866 5.094051 5.354546 44 H 2.737167 1.091734 2.187178 2.822342 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975390 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429535 2.800005 24 C 5.539161 4.940816 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558568 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552615 12.926352 9.551940 30 C 5.866609 8.207757 7.960501 12.739920 9.094976 31 C 4.524248 6.845509 6.606872 11.496175 7.764935 32 H 6.725864 7.877743 6.987797 8.813962 7.070896 33 H 5.727965 7.630212 7.210912 11.262524 8.065104 34 H 2.456058 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603310 2.937507 37 H 4.826291 2.740803 2.728040 4.582952 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682801 4.594298 2.149949 41 H 4.890214 7.137727 6.282736 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764536 8.659183 13.630700 9.868274 44 H 3.390484 5.145699 5.013301 9.889695 6.133424 45 H 2.544600 3.911662 3.527761 8.134139 4.477007 46 H 2.764363 4.799046 4.188167 8.566980 5.082376 47 H 2.690588 4.481873 4.391373 9.420248 5.574251 48 H 3.434104 5.704704 5.401274 10.236049 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040803 7.933325 6.720645 27 C 8.709892 9.620529 9.380321 8.159968 7.072471 28 C 10.092784 11.004231 10.740708 9.499038 8.435229 29 C 10.848353 11.859512 11.722819 10.536137 9.391048 30 C 10.325774 11.436400 11.462141 10.369933 9.136575 31 C 8.970667 10.104615 10.190678 9.150105 7.885569 32 H 7.840353 8.285848 8.018273 7.258144 6.753715 33 H 9.088084 10.046858 10.095833 9.184229 8.130611 34 H 5.124166 6.015104 5.859971 4.742183 3.554206 35 H 6.800228 8.070054 8.399887 7.542159 6.167023 36 H 2.929708 4.249391 5.271429 5.282835 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061313 8.689751 7.417603 6.431395 42 H 11.926126 12.926463 12.761288 11.554245 10.430781 43 H 11.052188 12.215067 12.324290 11.278344 10.012393 44 H 7.098564 8.256947 8.569980 7.791024 6.554293 45 H 5.418188 6.521679 6.823477 6.103179 4.910171 46 H 6.438661 7.423649 7.301248 6.143066 4.914295 47 H 6.771789 7.924893 8.077513 7.111243 5.801525 48 H 7.828308 8.929713 8.929467 7.816224 6.535089 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645097 6.483818 7.257126 7.265020 33 H 3.118534 3.594321 4.004603 4.031078 3.601443 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295129 8.312989 9.599298 10.021859 9.202089 37 H 8.338137 9.150189 10.519393 11.160750 10.513846 38 H 10.060633 10.644268 12.029934 12.855629 12.386490 39 H 8.159276 8.201721 9.487558 10.617622 10.592941 40 H 5.900334 6.136310 7.476985 8.482165 8.319589 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320377 3.653668 4.738859 5.444905 5.226988 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113091 4.158739 0.000000 34 H 4.433457 4.937913 4.899513 0.000000 35 H 2.823115 7.116703 4.801457 3.496261 0.000000 36 H 7.842289 8.677261 8.559010 5.246697 5.201356 37 H 9.136167 8.297882 9.273505 5.652427 6.812385 38 H 11.039087 9.039971 10.892945 7.038720 8.940028 39 H 9.449524 7.313866 9.450652 5.027415 8.081432 40 H 7.127295 6.394615 7.532514 2.767108 5.623235 41 H 3.368335 5.285889 4.134754 3.165038 4.518034 42 H 3.389608 8.044767 4.798041 6.928784 6.055453 43 H 2.134963 8.059013 4.132742 6.554556 4.565498 44 H 2.791907 5.150434 2.706498 3.631943 2.574911 45 H 4.098061 4.579261 3.799996 2.544909 3.017900 46 H 4.248061 7.374728 6.209543 2.666757 3.061480 47 H 4.429976 8.567313 6.828813 3.905825 2.517678 48 H 3.069203 7.874698 5.717748 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310163 0.000000 38 H 4.711477 2.459584 0.000000 39 H 6.297339 4.956762 4.300709 0.000000 40 H 4.757462 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816714 10.106706 7.357344 5.450511 42 H 11.084969 12.244095 13.927744 11.594671 9.501878 43 H 9.709105 11.156554 13.133672 11.554017 9.237527 44 H 6.037535 7.109337 9.066297 8.305722 6.107527 45 H 4.817809 5.517115 7.341647 6.676259 4.594689 46 H 5.810669 6.875698 8.450145 6.369316 4.032646 47 H 5.372545 6.960231 8.855911 7.529337 5.142437 48 H 6.701203 8.108444 9.920199 8.081970 5.695518 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492818 6.401563 6.062543 4.763050 4.394182 47 H 4.895078 6.879767 5.990998 4.921322 4.816772 48 H 3.550839 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436386204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000020 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3080 1697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000047 -0.000001179 -0.000000832 2 9 -0.000000058 -0.000000327 -0.000000234 3 9 0.000001026 0.000001383 0.000000603 4 8 0.000000270 0.000000372 0.000000156 5 7 -0.000000786 0.000000219 0.000000571 6 7 -0.000000834 0.000000445 0.000000774 7 7 -0.000000976 0.000000745 0.000001240 8 7 0.000000137 -0.000000351 -0.000000478 9 7 -0.000000282 0.000000135 0.000000159 10 6 -0.000000973 0.000000907 0.000000969 11 6 -0.000000724 0.000000580 0.000000786 12 6 -0.000000470 -0.000000067 0.000000163 13 6 0.000000080 0.000000005 -0.000000015 14 6 0.000000291 -0.000000345 -0.000000403 15 6 0.000000882 -0.000000204 -0.000000586 16 6 0.000000076 -0.000000569 -0.000000553 17 6 -0.000000360 -0.000001093 -0.000000756 18 6 -0.000000134 -0.000000681 -0.000000437 19 6 -0.000000132 -0.000000089 0.000000165 20 6 -0.000000132 -0.000000527 -0.000000293 21 6 -0.000000462 -0.000000781 -0.000000361 22 6 -0.000000511 -0.000000614 -0.000000263 23 6 -0.000000199 -0.000000188 -0.000000069 24 6 0.000000150 0.000000069 0.000000006 25 6 0.000000159 -0.000000083 -0.000000169 26 6 0.000000293 0.000000329 0.000000080 27 6 0.000000578 0.000000744 0.000000310 28 6 0.000000793 0.000000943 0.000000383 29 6 0.000000654 0.000000763 0.000000279 30 6 0.000000383 0.000000312 0.000000077 31 6 0.000000229 0.000000095 -0.000000037 32 1 -0.000001188 0.000000974 0.000001308 33 1 -0.000000765 0.000000448 0.000000679 34 1 0.000000188 0.000000195 0.000000082 35 1 0.000000199 -0.000000585 -0.000000529 36 1 -0.000000376 -0.000001410 -0.000000921 37 1 -0.000000661 -0.000001115 -0.000000567 38 1 -0.000000701 -0.000000837 -0.000000308 39 1 0.000000336 0.000000409 0.000000167 40 1 0.000000374 0.000000131 -0.000000115 41 1 0.000000669 0.000000906 0.000000409 42 1 0.000000820 0.000000933 0.000000341 43 1 0.000000314 0.000000134 -0.000000041 44 1 -0.000000624 -0.000000282 0.000000056 45 1 -0.000000638 -0.000000282 0.000000113 46 1 0.000001039 0.000000011 -0.000000471 47 1 0.000001044 -0.000000505 -0.000000890 48 1 0.000001049 -0.000000074 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001410 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 0.000000135 RMS 0.000000023 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 66 DE= -1.77D-11 DEPred=-5.42D-11 R= 3.27D-01 Trust test= 3.27D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00198 0.00238 0.00320 0.00348 0.00768 Eigenvalues --- 0.00975 0.01082 0.01322 0.01443 0.01634 Eigenvalues --- 0.01805 0.01885 0.02034 0.02061 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02194 Eigenvalues --- 0.02204 0.02212 0.02215 0.02236 0.02242 Eigenvalues --- 0.02259 0.02264 0.02279 0.02298 0.02373 Eigenvalues --- 0.02452 0.02493 0.02716 0.03212 0.04396 Eigenvalues --- 0.04763 0.04843 0.05116 0.05419 0.05544 Eigenvalues --- 0.05625 0.06007 0.06374 0.06618 0.07314 Eigenvalues --- 0.07626 0.08349 0.08484 0.09551 0.12651 Eigenvalues --- 0.15180 0.15542 0.15823 0.15930 0.15978 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16014 Eigenvalues --- 0.16014 0.16063 0.16172 0.16750 0.18713 Eigenvalues --- 0.19080 0.19386 0.20739 0.21958 0.22162 Eigenvalues --- 0.22254 0.22988 0.23379 0.23592 0.23835 Eigenvalues --- 0.24126 0.24684 0.24761 0.24945 0.24996 Eigenvalues --- 0.25041 0.25248 0.25800 0.26036 0.27041 Eigenvalues --- 0.27345 0.29104 0.29340 0.30470 0.31469 Eigenvalues --- 0.31975 0.33784 0.34108 0.34417 0.34507 Eigenvalues --- 0.34569 0.34645 0.34720 0.34825 0.35345 Eigenvalues --- 0.35423 0.35455 0.35490 0.35496 0.35542 Eigenvalues --- 0.35667 0.35966 0.35983 0.36273 0.37213 Eigenvalues --- 0.39310 0.40569 0.41337 0.42404 0.42561 Eigenvalues --- 0.43104 0.43980 0.45533 0.45891 0.46612 Eigenvalues --- 0.46841 0.46943 0.47013 0.47323 0.47815 Eigenvalues --- 0.47916 0.48208 0.49319 0.52123 0.52524 Eigenvalues --- 0.53337 0.53945 0.54533 0.56304 0.59523 Eigenvalues --- 0.64046 0.67902 1.27048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.68690938D-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. 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2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D121 3.13844 0.00000 -0.00000 0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.433048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972128 6.683884 2 9 0 -2.022714 10.800296 2.799961 3 9 0 2.363349 9.401660 -0.057882 4 8 0 1.083664 8.433641 4.451396 5 7 0 1.115814 11.188025 5.100698 6 7 0 2.092493 10.915188 5.989036 7 7 0 2.736843 12.567162 4.584381 8 7 0 -0.483746 7.382300 6.488686 9 7 0 3.757620 4.217067 11.984189 10 6 0 3.038584 11.766971 5.638117 11 6 0 1.518634 12.169506 4.271779 12 6 0 -0.113281 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348437 8.333697 4.370288 15 6 0 -1.349797 7.107175 3.450945 16 6 0 -1.467941 7.888970 5.800949 17 6 0 -2.181507 7.280186 8.044543 18 6 0 -0.860946 7.037297 7.767576 19 6 0 2.977501 4.699705 11.271016 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110932 6.377368 10.061338 22 6 0 0.818093 5.803885 10.912873 23 6 0 2.015374 5.291677 10.394974 24 6 0 2.267403 5.364829 9.019369 25 6 0 1.329222 5.937628 8.175658 26 6 0 0.054292 9.652225 2.721912 27 6 0 1.172039 9.309949 1.960954 28 6 0 1.278440 9.746375 0.649443 29 6 0 0.303692 10.525242 0.045848 30 6 0 -0.815980 10.874535 0.793110 31 6 0 -0.919922 10.436972 2.102817 32 1 0 3.979991 11.816099 6.168297 33 1 0 0.898802 12.558092 3.475562 34 1 0 0.937433 8.020062 5.322183 35 1 0 -2.212723 8.960744 4.132447 36 1 0 -2.731554 7.071906 8.950870 37 1 0 -1.022466 6.791981 10.479759 38 1 0 0.628951 5.756663 11.979922 39 1 0 3.195461 4.970148 8.619785 40 1 0 1.519434 5.989379 7.109483 41 1 0 1.954070 8.706414 2.404506 42 1 0 0.422934 10.848261 -0.982151 43 1 0 -1.610939 11.481377 0.373718 44 1 0 -0.936738 11.089841 4.817265 45 1 0 -0.268732 10.108207 6.135431 46 1 0 -0.459647 6.501018 3.633315 47 1 0 -2.235867 6.493287 3.632627 48 1 0 -1.352908 7.413221 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895337 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428748 3.910765 5.599856 2.830063 0.000000 6 N 5.889415 5.207526 6.239339 3.088713 1.348142 7 N 7.615185 5.381389 5.631208 4.453839 2.190054 8 N 2.554263 5.259070 7.418984 2.777164 4.355301 9 N 9.345457 12.692565 13.184668 9.037284 10.146715 10 C 7.175864 5.882714 6.204437 4.042413 2.078711 11 C 6.595909 4.072117 5.207733 3.765388 1.346356 12 C 4.081869 3.015544 5.818299 2.420415 1.442326 13 C 4.030192 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840993 15 C 3.714427 3.809953 5.600356 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318388 9.529201 4.990241 5.899980 18 C 2.541609 6.339326 8.787723 4.090027 5.314918 19 C 8.186566 11.574893 12.281266 8.002257 9.145327 20 C 3.981020 7.626405 9.492822 4.770564 6.023308 21 C 4.698408 8.714631 10.847443 6.093173 7.018210 22 C 6.072019 9.942517 11.648574 6.981176 7.928366 23 C 6.761972 10.214463 11.237226 6.787204 7.975305 24 C 6.292202 9.307547 9.934873 5.628963 7.112788 25 C 4.977262 7.986184 8.992226 4.490045 6.088316 26 C 5.254877 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681717 29 C 7.825731 3.615655 2.348484 4.938827 5.162396 30 C 6.908514 2.342898 3.605784 4.790581 4.731323 31 C 5.588278 1.354314 4.064524 3.680152 3.700756 32 H 7.951316 6.957731 6.870834 4.772577 3.120538 33 H 6.798879 3.475851 4.959152 4.242349 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180703 35 H 2.836822 2.279380 6.220426 3.353466 4.120371 36 H 2.449981 7.227519 10.608648 6.054376 6.824112 37 H 4.422723 8.720457 11.371721 6.593329 7.268545 38 H 6.770981 10.804686 12.696569 8.003229 8.778408 39 H 7.117954 9.751427 9.779193 5.816436 7.441162 40 H 4.918270 7.366391 7.982918 3.637271 5.587848 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859642 4.504206 2.590779 5.982507 6.131605 43 H 7.345508 2.553446 4.506269 5.759951 5.464941 44 H 4.159716 2.309262 6.124343 3.357273 2.074354 45 H 3.480451 3.831553 6.766401 2.732969 2.038050 46 H 4.210510 4.649887 5.477953 2.605013 5.157841 47 H 3.467477 4.391935 6.575050 3.931239 5.952274 48 H 4.608106 3.475538 4.880063 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400903 6.393853 0.000000 9 N 9.142172 11.203715 7.629445 0.000000 10 C 1.320518 1.357098 5.688199 9.888917 0.000000 11 C 2.202635 1.319046 5.642831 11.302017 2.083065 12 C 2.424726 3.598270 3.370551 10.047368 3.463700 13 C 3.299931 4.399370 2.972979 10.018955 4.284464 14 C 4.596133 5.887068 2.477995 10.049376 5.713205 15 C 5.726450 6.913520 3.170743 10.356383 6.764267 16 C 4.676543 6.406693 1.303203 8.889421 5.947619 17 C 5.975402 8.007185 2.305106 7.757366 7.291877 18 C 5.188837 7.325040 1.377267 6.860369 6.489278 19 C 8.204558 10.327918 6.484383 1.161955 9.037673 20 C 5.575125 7.814121 2.460772 5.391485 6.785896 21 C 6.483095 8.741878 3.729976 4.830108 7.650630 22 C 7.210664 9.459034 4.874383 3.508066 8.265109 23 C 7.144376 9.338961 5.086786 2.591488 8.099634 24 C 6.326135 8.471310 4.247748 3.511162 7.281140 25 C 5.489991 7.670032 2.867020 4.833462 6.583484 26 C 4.052584 4.377410 4.430648 11.359813 4.677863 27 C 4.432772 4.465469 5.192091 11.536373 4.800258 28 C 5.526307 5.056433 6.541476 12.852861 5.662843 29 C 6.218790 5.539670 7.211679 13.937240 6.347834 30 C 5.954705 5.464546 6.689221 13.801447 6.255254 31 C 4.940246 4.905894 5.362567 12.578081 5.471473 32 H 2.099149 2.149024 6.299696 9.571799 1.081551 33 H 3.231344 2.146615 6.146477 12.253255 3.143435 34 H 3.187571 4.945538 1.946078 8.173038 4.307433 35 H 5.079533 6.140741 3.321553 10.945196 6.141513 36 H 6.842127 8.897608 3.348333 7.711064 8.143246 37 H 6.846195 9.068660 4.070302 5.634067 8.042645 38 H 8.040089 10.272299 5.833906 3.486967 9.063587 39 H 6.594003 8.614490 4.888417 3.493189 7.423729 40 H 5.084033 7.150207 2.517607 5.649188 6.152504 41 H 4.212683 4.502217 4.937282 10.732071 4.582512 42 H 7.168637 6.268578 8.285431 14.940510 7.177298 43 H 6.750391 6.149131 7.447539 14.710358 7.029475 44 H 3.252660 3.966347 4.092030 10.983479 4.115275 45 H 2.499607 4.181590 2.757098 9.226322 3.733250 46 H 5.616737 6.922440 2.988375 9.630102 6.632277 47 H 6.621222 7.907316 3.466605 10.528611 7.723572 48 H 6.082933 6.931982 4.178299 11.320471 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199323 4.781318 4.814831 3.912039 4.671490 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.339997 8.969261 8.934648 8.918503 9.256075 20 C 7.357540 5.361034 5.284902 4.931626 5.474777 21 C 8.350050 6.404417 6.529799 6.143834 6.764961 22 C 9.225834 7.485394 7.597317 7.341609 7.879002 23 C 9.221973 7.678021 7.633455 7.540952 7.927165 24 C 8.330900 6.832267 6.601542 6.595638 6.864929 25 C 7.356116 5.632161 5.345025 5.233722 5.555888 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660625 29 C 4.694484 5.077069 4.349244 5.121834 5.100186 30 C 4.385033 4.390930 3.847890 4.419906 4.641342 31 C 3.694946 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862498 3.565362 4.867867 5.896550 34 H 4.319610 2.641005 1.922197 2.495932 3.092946 35 H 4.923271 2.742590 2.168246 1.093959 2.155181 36 H 8.120561 5.739823 5.874177 4.948420 5.670950 37 H 8.597324 6.555501 6.819619 6.309421 7.043487 38 H 10.066357 8.347894 8.559981 8.273917 8.859050 39 H 8.575993 7.290266 6.944086 7.072390 7.207160 40 H 6.800481 5.141246 4.625512 4.606919 4.781930 41 H 3.958449 3.814231 2.720998 3.861317 3.816824 42 H 5.527208 6.124726 5.433032 6.173280 6.065529 43 H 5.046051 5.072062 4.696866 5.094052 5.354546 44 H 2.737167 1.091734 2.187178 2.822342 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169096 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761742 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241457 5.756234 10.303388 6.767302 27 C 4.871779 7.237145 6.558569 10.544728 7.379527 28 C 6.126220 8.528824 7.910998 11.881646 8.759516 29 C 6.573416 8.982524 8.552615 12.926351 9.551940 30 C 5.866609 8.207758 7.960502 12.739919 9.094976 31 C 4.524248 6.845510 6.606872 11.496174 7.764935 32 H 6.725865 7.877746 6.987797 8.813955 7.070894 33 H 5.727966 7.630215 7.210913 11.262519 8.065103 34 H 2.456058 4.205526 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937507 37 H 4.826292 2.740802 2.728041 4.582952 2.161410 38 H 6.864648 5.070207 4.647976 2.671216 3.407150 39 H 6.181640 5.880388 4.631825 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282736 9.783462 6.917243 42 H 7.638275 10.049651 9.629616 13.945274 10.622946 43 H 6.510043 8.764537 8.659184 13.630699 9.868274 44 H 3.390485 5.145702 5.013301 9.889693 6.133424 45 H 2.544601 3.911665 3.527761 8.134136 4.477006 46 H 2.764363 4.799046 4.188167 8.566982 5.082378 47 H 2.690588 4.481872 4.391374 9.420251 5.574252 48 H 3.434103 5.704703 5.401275 10.236051 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038605 9.082123 9.040802 7.933322 6.720642 27 C 8.709894 9.620531 9.380321 8.159964 7.072468 28 C 10.092786 11.004233 10.740707 9.499035 8.435226 29 C 10.848355 11.859513 11.722818 10.536133 9.391045 30 C 10.325776 11.436402 11.462140 10.369930 9.136573 31 C 8.970669 10.104617 10.190677 9.150102 7.885566 32 H 7.840358 8.285851 8.018267 7.258130 6.753703 33 H 9.088088 10.046861 10.095830 9.184220 8.130603 34 H 5.124168 6.015106 5.859970 4.742179 3.554201 35 H 6.800229 8.070055 8.399887 7.542158 6.167022 36 H 2.929707 4.249391 5.271430 5.282837 4.286892 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061315 8.689750 7.417599 6.431392 42 H 11.926129 12.926464 12.761288 11.554242 10.430778 43 H 11.052190 12.215068 12.324289 11.278341 10.012390 44 H 7.098568 8.256949 8.569978 7.791018 6.554287 45 H 5.418192 6.521682 6.823475 6.103173 4.910164 46 H 6.438662 7.423650 7.301251 6.143069 4.914299 47 H 6.771788 7.924893 8.077515 7.111248 5.801530 48 H 7.828308 8.929713 8.929469 7.816226 6.535091 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645097 6.483818 7.257126 7.265020 33 H 3.118533 3.594319 4.004601 4.031076 3.601442 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295129 8.312990 9.599298 10.021860 9.202090 37 H 8.338141 9.150194 10.519398 11.160754 10.513850 38 H 10.060636 10.644271 12.029937 12.855632 12.386493 39 H 8.159270 8.201715 9.487553 10.617617 10.592935 40 H 5.900328 6.136304 7.476979 8.482159 8.319584 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320376 3.653667 4.738858 5.444905 5.226987 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937912 4.899512 0.000000 35 H 2.823116 7.116703 4.801458 3.496261 0.000000 36 H 7.842290 8.677265 8.559014 5.246697 5.201356 37 H 9.136172 8.297894 9.273515 5.652431 6.812387 38 H 11.039090 9.039979 10.892951 7.038723 8.940029 39 H 9.449519 7.313845 9.450638 5.027409 8.081430 40 H 7.127289 6.394595 7.532500 2.767100 5.623233 41 H 3.368335 5.285889 4.134752 3.165038 4.518034 42 H 3.389608 8.044767 4.798039 6.928784 6.055453 43 H 2.134963 8.059013 4.132741 6.554556 4.565498 44 H 2.791907 5.150434 2.706498 3.631942 2.574911 45 H 4.098062 4.579261 3.799996 2.544908 3.017899 46 H 4.248060 7.374728 6.209542 2.666758 3.061480 47 H 4.429976 8.567313 6.828812 3.905826 2.517678 48 H 3.069202 7.874698 5.717747 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310160 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297341 4.956762 4.300709 0.000000 40 H 4.757464 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816719 10.106708 7.357338 5.450504 42 H 11.084970 12.244099 13.927747 11.594666 9.501873 43 H 9.709106 11.156558 13.133675 11.554012 9.237522 44 H 6.037538 7.109346 9.066302 8.305713 6.107517 45 H 4.817812 5.517124 7.341652 6.676249 4.594678 46 H 5.810668 6.875698 8.450145 6.369321 4.032651 47 H 5.372543 6.960229 8.855910 7.529344 5.142445 48 H 6.701202 8.108443 9.920199 8.081973 5.695522 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492817 6.401562 6.062542 4.763050 4.394183 47 H 4.895078 6.879767 5.990999 4.921322 4.816772 48 H 3.550840 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436696251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3354. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3133 1504. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000101 -0.000001154 -0.000000870 2 9 -0.000000048 -0.000000337 -0.000000230 3 9 0.000001036 0.000001380 0.000000596 4 8 0.000000267 0.000000362 0.000000142 5 7 -0.000000717 0.000000371 0.000000456 6 7 -0.000000781 0.000000383 0.000000840 7 7 -0.000001133 0.000000822 0.000001082 8 7 0.000000138 -0.000000417 -0.000000325 9 7 -0.000000220 0.000000083 0.000000222 10 6 -0.000000990 0.000000785 0.000001103 11 6 -0.000000765 0.000000574 0.000000770 12 6 -0.000000540 -0.000000130 0.000000149 13 6 0.000000110 0.000000089 0.000000010 14 6 0.000000327 -0.000000355 -0.000000401 15 6 0.000000893 -0.000000224 -0.000000598 16 6 0.000000023 -0.000000550 -0.000000530 17 6 -0.000000194 -0.000001102 -0.000000804 18 6 -0.000000116 -0.000000703 -0.000000415 19 6 -0.000000325 0.000000039 -0.000000011 20 6 -0.000000112 -0.000000508 -0.000000397 21 6 -0.000000426 -0.000000777 -0.000000403 22 6 -0.000000366 -0.000000658 -0.000000279 23 6 -0.000000190 -0.000000192 -0.000000074 24 6 0.000000068 0.000000075 0.000000069 25 6 0.000000162 -0.000000117 -0.000000082 26 6 0.000000301 0.000000300 0.000000098 27 6 0.000000594 0.000000744 0.000000298 28 6 0.000000738 0.000000972 0.000000402 29 6 0.000000679 0.000000747 0.000000274 30 6 0.000000407 0.000000309 0.000000049 31 6 0.000000206 0.000000099 -0.000000013 32 1 -0.000001130 0.000000984 0.000001333 33 1 -0.000000713 0.000000421 0.000000744 34 1 0.000000181 0.000000195 0.000000088 35 1 0.000000181 -0.000000573 -0.000000537 36 1 -0.000000382 -0.000001408 -0.000000917 37 1 -0.000000672 -0.000001091 -0.000000556 38 1 -0.000000705 -0.000000814 -0.000000336 39 1 0.000000289 0.000000409 0.000000174 40 1 0.000000359 0.000000114 -0.000000080 41 1 0.000000661 0.000000915 0.000000405 42 1 0.000000814 0.000000930 0.000000356 43 1 0.000000309 0.000000132 -0.000000039 44 1 -0.000000605 -0.000000289 0.000000062 45 1 -0.000000626 -0.000000269 0.000000087 46 1 0.000001032 0.000000019 -0.000000471 47 1 0.000001033 -0.000000511 -0.000000888 48 1 0.000001050 -0.000000074 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 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 0.000000115 RMS 0.000000025 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 67 DE= -2.50D-11 DEPred=-1.43D-12 R= 1.75D+01 Trust test= 1.75D+01 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00226 0.00252 0.00320 0.00355 0.00766 Eigenvalues --- 0.00978 0.01064 0.01317 0.01428 0.01633 Eigenvalues --- 0.01806 0.01885 0.02031 0.02063 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02193 Eigenvalues --- 0.02204 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02260 0.02263 0.02281 0.02297 0.02372 Eigenvalues --- 0.02453 0.02493 0.02717 0.03211 0.04400 Eigenvalues --- 0.04757 0.04856 0.05119 0.05415 0.05542 Eigenvalues --- 0.05625 0.06006 0.06359 0.06598 0.07285 Eigenvalues --- 0.07619 0.08327 0.08498 0.09557 0.12643 Eigenvalues --- 0.15140 0.15530 0.15799 0.15923 0.15961 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16014 0.16055 0.16158 0.16714 0.18701 Eigenvalues --- 0.19099 0.19350 0.20773 0.21956 0.22143 Eigenvalues --- 0.22265 0.22986 0.23374 0.23574 0.23814 Eigenvalues --- 0.24126 0.24686 0.24750 0.24943 0.24993 Eigenvalues --- 0.25034 0.25241 0.25771 0.26004 0.26909 Eigenvalues --- 0.27320 0.29087 0.29331 0.30462 0.31492 Eigenvalues --- 0.31981 0.33765 0.34120 0.34410 0.34509 Eigenvalues --- 0.34561 0.34615 0.34717 0.34825 0.35347 Eigenvalues --- 0.35423 0.35455 0.35487 0.35497 0.35546 Eigenvalues --- 0.35669 0.35963 0.35975 0.36264 0.37129 Eigenvalues --- 0.39316 0.40517 0.41218 0.42385 0.42541 Eigenvalues --- 0.43092 0.43958 0.45532 0.45887 0.46685 Eigenvalues --- 0.46863 0.46926 0.47074 0.47334 0.47848 Eigenvalues --- 0.47908 0.48202 0.49272 0.52083 0.52504 Eigenvalues --- 0.53232 0.53921 0.54528 0.56294 0.59527 Eigenvalues --- 0.63997 0.67775 1.27007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.09821032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26329036D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 -0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00000 0.00000 3.11795 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 0.00000 0.00000 -1.58682 D15 2.55026 -0.00000 0.00000 0.00000 0.00000 2.55026 D16 0.50798 0.00000 0.00000 0.00000 0.00000 0.50799 D17 1.50694 0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 -0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00000 -0.00000 -3.12470 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01282 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D30 0.89635 0.00000 0.00000 0.00000 0.00000 0.89635 D31 3.01551 0.00000 0.00000 0.00000 0.00000 3.01551 D32 -1.15456 0.00000 0.00000 0.00000 0.00000 -1.15455 D33 3.02986 0.00000 0.00000 0.00000 0.00000 3.02986 D34 -1.13417 0.00000 0.00000 0.00000 0.00000 -1.13417 D35 0.97895 0.00000 0.00000 0.00000 0.00000 0.97895 D36 -1.16443 -0.00000 0.00000 0.00000 0.00000 -1.16442 D37 0.95473 0.00000 0.00000 0.00000 0.00000 0.95473 D38 3.06785 -0.00000 0.00000 0.00000 0.00000 3.06785 D39 -1.04156 -0.00000 0.00000 0.00000 0.00000 -1.04156 D40 1.08682 0.00000 0.00000 0.00000 0.00000 1.08682 D41 -3.13242 -0.00000 0.00000 0.00000 0.00000 -3.13241 D42 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D43 -1.02862 0.00000 0.00000 0.00000 0.00000 -1.02862 D44 1.03533 -0.00000 0.00000 0.00000 0.00000 1.03533 D45 1.02089 0.00000 0.00000 0.00000 0.00000 1.02089 D46 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D47 -1.06997 -0.00000 0.00000 0.00000 0.00000 -1.06997 D48 -0.02019 -0.00000 0.00000 -0.00000 -0.00000 -0.02020 D49 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D50 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 D51 -1.06029 0.00000 0.00000 -0.00000 -0.00000 -1.06029 D52 -2.11725 -0.00000 0.00000 -0.00000 -0.00000 -2.11725 D53 1.04342 -0.00000 0.00000 -0.00000 -0.00000 1.04342 D54 1.00218 -0.00000 0.00000 0.00000 0.00000 1.00218 D55 3.09864 -0.00000 0.00000 0.00000 0.00000 3.09864 D56 -1.09100 0.00000 0.00000 0.00000 0.00000 -1.09100 D57 -1.13589 0.00000 0.00000 0.00000 0.00000 -1.13589 D58 0.96057 0.00000 0.00000 0.00000 0.00000 0.96057 D59 3.05411 0.00000 0.00000 0.00000 0.00000 3.05411 D60 3.08133 -0.00000 0.00000 0.00000 0.00000 3.08133 D61 -1.10540 -0.00000 0.00000 0.00000 0.00000 -1.10540 D62 0.98814 -0.00000 0.00000 0.00000 0.00000 0.98814 D63 2.35880 -0.00000 0.00000 -0.00001 -0.00001 2.35878 D64 -0.80879 -0.00000 0.00000 -0.00001 -0.00001 -0.80881 D65 -1.77702 -0.00000 0.00000 -0.00002 -0.00002 -1.77704 D66 1.33857 -0.00000 0.00000 -0.00001 -0.00001 1.33856 D67 0.29799 -0.00000 0.00000 -0.00001 -0.00001 0.29797 D68 -2.86961 -0.00000 0.00000 -0.00001 -0.00001 -2.86962 D69 -0.01263 0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13739 0.00000 0.00000 0.00000 0.00000 -3.13739 D71 3.10206 -0.00000 0.00000 -0.00000 -0.00000 3.10205 D72 -0.02270 -0.00000 0.00000 -0.00000 -0.00000 -0.02270 D73 2.87208 -0.00000 0.00000 -0.00003 -0.00003 2.87205 D74 -0.27219 -0.00000 0.00000 -0.00003 -0.00003 -0.27222 D75 -0.28721 -0.00000 0.00000 -0.00003 -0.00003 -0.28724 D76 2.85171 -0.00000 0.00000 -0.00003 -0.00003 2.85168 D77 3.12732 -0.00000 0.00000 -0.00000 -0.00000 3.12732 D78 -0.03457 -0.00000 0.00000 -0.00000 -0.00000 -0.03457 D79 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D80 3.10967 -0.00000 0.00000 -0.00000 -0.00000 3.10967 D81 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D82 0.00395 -0.00000 0.00000 0.00000 0.00000 0.00395 D83 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D84 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D85 0.00627 -0.00000 0.00000 0.00000 0.00000 0.00627 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D90 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D93 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00526 0.00000 0.00000 -0.00000 -0.00000 -0.00526 D96 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.394574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961290 7.972140 6.683887 2 9 0 -2.022717 10.800286 2.799958 3 9 0 2.363359 9.401673 -0.057876 4 8 0 1.083668 8.433646 4.451399 5 7 0 1.115804 11.188033 5.100698 6 7 0 2.092486 10.915200 5.989033 7 7 0 2.736819 12.567185 4.584383 8 7 0 -0.483743 7.382293 6.488684 9 7 0 3.757609 4.217042 11.984186 10 6 0 3.038570 11.766992 5.638116 11 6 0 1.518614 12.169521 4.271782 12 6 0 -0.113286 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333691 4.370285 15 6 0 -1.349783 7.107167 3.450946 16 6 0 -1.467937 7.888967 5.800947 17 6 0 -2.181500 7.280198 8.044547 18 6 0 -0.860941 7.037299 7.767576 19 6 0 2.977493 4.699685 11.271013 20 6 0 0.126035 6.446914 8.681544 21 6 0 -0.110912 6.377404 10.061342 22 6 0 0.818109 5.803915 10.912877 23 6 0 2.015369 5.291663 10.394972 24 6 0 2.267381 5.364778 9.019362 25 6 0 1.329203 5.937583 8.175651 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172045 9.309955 1.960958 28 6 0 1.278447 9.746381 0.649446 29 6 0 0.303697 10.525244 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436968 2.102816 32 1 0 3.979978 11.816127 6.168294 33 1 0 0.898776 12.558104 3.475568 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960734 4.132441 36 1 0 -2.731545 7.071924 8.950876 37 1 0 -1.022429 6.792052 10.479766 38 1 0 0.628982 5.756723 11.979930 39 1 0 3.195423 4.970063 8.619773 40 1 0 1.519401 5.989306 7.109473 41 1 0 1.954079 8.706424 2.404511 42 1 0 0.422939 10.848263 -0.982149 43 1 0 -1.610940 11.481369 0.373716 44 1 0 -0.936748 11.089835 4.817265 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459631 6.501014 3.633321 47 1 0 -2.235851 6.493276 3.632624 48 1 0 -1.352890 7.413212 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895328 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786257 0.000000 5 N 5.428734 3.910763 5.599854 2.830066 0.000000 6 N 5.889404 5.207524 6.239331 3.088712 1.348142 7 N 7.615170 5.381384 5.631209 4.453846 2.190054 8 N 2.554263 5.259070 7.418985 2.777166 4.355308 9 N 9.345455 12.692569 13.184672 9.037288 10.146736 10 C 7.175852 5.882710 6.204431 4.042417 2.078711 11 C 6.595892 4.072112 5.207736 3.765395 1.346356 12 C 4.081853 3.015544 5.818298 2.420415 1.442326 13 C 4.030186 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714437 3.809955 5.600358 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318382 9.529201 4.990238 5.899969 18 C 2.541608 6.339324 8.787723 4.090027 5.314918 19 C 8.186565 11.574896 12.281270 8.002260 9.145346 20 C 3.981020 7.626404 9.492823 4.770565 6.023314 21 C 4.698409 8.714620 10.847433 6.093161 7.018189 22 C 6.072019 9.942509 11.648566 6.981167 7.928353 23 C 6.761971 10.214466 11.237229 6.787207 7.975320 24 C 6.292200 9.307560 9.934888 5.628979 7.112831 25 C 4.977260 7.986197 8.992240 4.490063 6.088358 26 C 5.254873 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681715 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908509 2.342898 3.605784 4.790581 4.731320 31 C 5.588271 1.354314 4.064524 3.680152 3.700753 32 H 7.951306 6.957727 6.870825 4.772579 3.120538 33 H 6.798860 3.475845 4.959162 4.242357 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180708 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227512 10.608647 6.054373 6.824099 37 H 4.422724 8.720434 11.371701 6.593306 7.268498 38 H 6.770982 10.804672 12.696555 8.003213 8.778380 39 H 7.117951 9.751448 9.779218 5.816464 7.441227 40 H 4.918266 7.366414 7.982945 3.637309 5.587919 41 H 6.558436 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131602 43 H 7.345502 2.553446 4.506269 5.759951 5.464937 44 H 4.159696 2.309263 6.124345 3.357273 2.074354 45 H 3.480435 3.831554 6.766400 2.732967 2.038050 46 H 4.210518 4.649890 5.477959 2.605013 5.157842 47 H 3.467492 4.391936 6.575051 3.931239 5.952275 48 H 4.608115 3.475542 4.880063 3.343431 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400913 6.393864 0.000000 9 N 9.142199 11.203749 7.629444 0.000000 10 C 1.320518 1.357098 5.688210 9.888952 0.000000 11 C 2.202635 1.319046 5.642839 11.302043 2.083065 12 C 2.424727 3.598270 3.370555 10.047379 3.463701 13 C 3.299930 4.399372 2.972980 10.018959 4.284464 14 C 4.596135 5.887070 2.477995 10.049375 5.713207 15 C 5.726449 6.913523 3.170737 10.356373 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947621 17 C 5.975394 8.007174 2.305106 7.757364 7.291870 18 C 5.188840 7.325042 1.377267 6.860369 6.489282 19 C 8.204583 10.327949 6.484383 1.161955 9.037705 20 C 5.575135 7.814131 2.460772 5.391485 6.785908 21 C 6.483075 8.741857 3.729972 4.830108 7.650610 22 C 7.210653 9.459023 4.874380 3.508066 8.265098 23 C 7.144397 9.338986 5.086785 2.591488 8.099661 24 C 6.326189 8.471369 4.247750 3.511162 7.281202 25 C 5.490043 7.670086 2.867023 4.833461 6.583543 26 C 4.052580 4.377410 4.430649 11.359818 4.677860 27 C 4.432766 4.465471 5.192092 11.536378 4.800254 28 C 5.526299 5.056433 6.541477 12.852866 5.662837 29 C 6.218784 5.539666 7.211679 13.937245 6.347827 30 C 5.954700 5.464541 6.689221 13.801452 6.255247 31 C 4.940242 4.905890 5.362568 12.578086 5.471468 32 H 2.099149 2.149025 6.299709 9.571841 1.081551 33 H 3.231344 2.146615 6.146483 12.253278 3.143435 34 H 3.187576 4.945548 1.946079 8.173041 4.307441 35 H 5.079535 6.140740 3.321554 10.945197 6.141514 36 H 6.842117 8.897594 3.348333 7.711059 8.143235 37 H 6.846147 9.068608 4.070295 5.634068 8.042594 38 H 8.040060 10.272268 5.833902 3.486967 9.063556 39 H 6.594082 8.614579 4.888421 3.493188 7.423822 40 H 5.084117 7.150293 2.517614 5.649188 6.152595 41 H 4.212677 4.502222 4.937283 10.732075 4.582510 42 H 7.168630 6.268574 8.285431 14.940514 7.177290 43 H 6.750386 6.149124 7.447539 14.710363 7.029469 44 H 3.252660 3.966345 4.092032 10.983489 4.115275 45 H 2.499608 4.181590 2.757103 9.226332 3.733251 46 H 5.616736 6.922445 2.988366 9.630088 6.632280 47 H 6.621222 7.907318 3.466600 10.528599 7.723574 48 H 6.082930 6.931983 4.178293 11.320460 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479451 17 C 7.199311 4.781307 4.814827 3.912039 4.671495 18 C 6.650004 4.379666 4.270400 3.668768 4.344784 19 C 10.340020 8.969271 8.934652 8.918502 9.256066 20 C 7.357547 5.361035 5.284903 4.931625 5.474772 21 C 8.350029 6.404397 6.529787 6.143830 6.764961 22 C 9.225821 7.485381 7.597308 7.341606 7.879000 23 C 9.221992 7.678028 7.633458 7.540951 7.927156 24 C 8.330948 6.832294 6.601557 6.595640 6.864915 25 C 7.356162 5.632189 5.345042 5.233725 5.555874 26 C 3.298954 2.513351 1.523503 2.534425 2.996706 27 C 3.692849 3.577505 2.531399 3.620878 3.664963 28 C 4.364699 4.718062 3.806380 4.768735 4.660627 29 C 4.694484 5.077069 4.349244 5.121834 5.100189 30 C 4.385030 4.390930 3.847890 4.419906 4.641344 31 C 3.694944 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565366 4.867867 5.896553 34 H 4.319619 2.641007 1.922198 2.495931 3.092942 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120546 5.739810 5.874172 4.948421 5.670956 37 H 8.597275 6.555461 6.819595 6.309412 7.043492 38 H 10.066328 8.347870 8.559966 8.273912 8.859051 39 H 8.576066 7.290309 6.944111 7.072394 7.207141 40 H 6.800555 5.141296 4.625544 4.606925 4.781909 41 H 3.958455 3.814230 2.720998 3.861318 3.816825 42 H 5.527208 6.124726 5.433032 6.173280 6.065531 43 H 5.046047 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303391 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552614 12.926354 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845506 6.606870 11.496178 7.764935 32 H 6.725868 7.877740 6.987803 8.813993 7.070909 33 H 5.727963 7.630201 7.210910 11.262539 8.065108 34 H 2.456059 4.205524 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740808 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783465 6.917244 42 H 7.638275 10.049648 9.629615 13.945277 10.622946 43 H 6.510042 8.764532 8.659181 13.630703 9.868274 44 H 3.390479 5.145687 5.013295 9.889701 6.133423 45 H 2.544599 3.911652 3.527757 8.134145 4.477007 46 H 2.764362 4.799050 4.188164 8.566969 5.082370 47 H 2.690590 4.481882 4.391374 9.420240 5.574248 48 H 3.434104 5.704708 5.401273 10.236041 6.523405 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038593 9.082115 9.040805 7.933336 6.720657 27 C 8.709884 9.620522 9.380323 8.159979 7.072483 28 C 10.092775 11.004225 10.740709 9.499049 8.435240 29 C 10.848345 11.859505 11.722821 10.536147 9.391058 30 C 10.325765 11.436394 11.462143 10.369944 9.136586 31 C 8.970658 10.104608 10.190680 9.150116 7.885579 32 H 7.840339 8.285842 8.018299 7.258201 6.753767 33 H 9.088067 10.046848 10.095846 9.184262 8.130643 34 H 5.124157 6.015097 5.859973 4.742195 3.554220 35 H 6.800225 8.070053 8.399888 7.542162 6.167026 36 H 2.929712 4.249393 5.271426 5.282830 4.286885 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061306 8.689753 7.417615 6.431408 42 H 11.926118 12.926456 12.761290 11.554255 10.430791 43 H 11.052179 12.215060 12.324291 11.278354 10.012403 44 H 7.098547 8.256934 8.569983 7.791042 6.554312 45 H 5.418171 6.521667 6.823482 6.103200 4.910194 46 H 6.438660 7.423645 7.301239 6.143050 4.914280 47 H 6.771795 7.924896 8.077506 7.111227 5.801509 48 H 7.828307 8.929710 8.929460 7.816213 6.535079 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257117 7.265013 33 H 3.118537 3.594328 4.004610 4.031081 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295126 8.312988 9.599297 10.021857 9.202086 37 H 8.338119 9.150172 10.519376 11.160733 10.513828 38 H 10.060621 10.644256 12.029922 12.855617 12.386478 39 H 8.159295 8.201741 9.487577 10.617640 10.592958 40 H 5.900356 6.136333 7.477006 8.482184 8.319608 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653672 4.738864 5.444910 5.226992 47 H 4.006636 4.726723 5.642015 5.964145 5.410571 48 H 2.663787 3.188631 3.929215 4.240286 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937920 4.899521 0.000000 35 H 2.823114 7.116704 4.801455 3.496261 0.000000 36 H 7.842285 8.677256 8.558996 5.246695 5.201356 37 H 9.136149 8.297843 9.273467 5.652410 6.812380 38 H 11.039075 9.039948 10.892922 7.038709 8.940025 39 H 9.449542 7.313950 9.450704 5.027434 8.081436 40 H 7.127314 6.394693 7.532566 2.767139 5.623240 41 H 3.368335 5.285885 4.134763 3.165038 4.518034 42 H 3.389608 8.044758 4.798044 6.928784 6.055452 43 H 2.134963 8.059005 4.132738 6.554556 4.565496 44 H 2.791908 5.150434 2.706495 3.631943 2.574910 45 H 4.098062 4.579262 3.799995 2.544909 3.017903 46 H 4.248064 7.374730 6.209549 2.666753 3.061480 47 H 4.429976 8.567315 6.828814 3.905823 2.517677 48 H 3.069205 7.874695 5.717751 3.760572 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310176 0.000000 38 H 4.711482 2.459585 0.000000 39 H 6.297332 4.956762 4.300709 0.000000 40 H 4.757454 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816698 10.106694 7.357364 5.450536 42 H 11.084968 12.244078 13.927732 11.594689 9.501897 43 H 9.709101 11.156536 13.133660 11.554034 9.237544 44 H 6.037521 7.109304 9.066277 8.305752 6.107560 45 H 4.817797 5.517080 7.341626 6.676291 4.594728 46 H 5.810674 6.875701 8.450144 6.369297 4.032623 47 H 5.372555 6.960245 8.855919 7.529314 5.142410 48 H 6.701208 8.108445 9.920198 8.081956 5.695503 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511426 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492821 6.401567 6.062547 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550838 5.138577 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434987274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000012 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000198 -0.000001141 -0.000000801 2 9 -0.000000066 -0.000000318 -0.000000222 3 9 0.000001028 0.000001377 0.000000604 4 8 0.000000280 0.000000372 0.000000177 5 7 -0.000000627 0.000000172 0.000000763 6 7 -0.000000959 0.000000553 0.000000573 7 7 -0.000000774 0.000000916 0.000001134 8 7 0.000000035 -0.000000354 -0.000000375 9 7 -0.000000252 0.000000120 0.000000185 10 6 -0.000001073 0.000000721 0.000001146 11 6 -0.000000971 0.000000397 0.000000795 12 6 -0.000000401 0.000000034 0.000000181 13 6 0.000000068 -0.000000011 0.000000000 14 6 0.000000326 -0.000000304 -0.000000471 15 6 0.000000874 -0.000000230 -0.000000604 16 6 0.000000276 -0.000000690 -0.000000407 17 6 -0.000000237 -0.000001149 -0.000000744 18 6 -0.000000070 -0.000000632 -0.000000596 19 6 -0.000000257 -0.000000019 0.000000056 20 6 -0.000000179 -0.000000504 -0.000000319 21 6 -0.000000418 -0.000000822 -0.000000345 22 6 -0.000000525 -0.000000603 -0.000000291 23 6 -0.000000146 -0.000000218 -0.000000005 24 6 0.000000152 0.000000067 0.000000050 25 6 0.000000130 -0.000000039 -0.000000195 26 6 0.000000315 0.000000297 0.000000093 27 6 0.000000569 0.000000738 0.000000336 28 6 0.000000785 0.000000956 0.000000359 29 6 0.000000674 0.000000747 0.000000282 30 6 0.000000370 0.000000321 0.000000078 31 6 0.000000237 0.000000087 -0.000000055 32 1 -0.000001143 0.000000996 0.000001308 33 1 -0.000000766 0.000000496 0.000000643 34 1 0.000000176 0.000000203 0.000000051 35 1 0.000000181 -0.000000562 -0.000000532 36 1 -0.000000413 -0.000001390 -0.000000930 37 1 -0.000000647 -0.000001151 -0.000000568 38 1 -0.000000714 -0.000000840 -0.000000343 39 1 0.000000332 0.000000429 0.000000154 40 1 0.000000387 0.000000127 -0.000000060 41 1 0.000000657 0.000000908 0.000000403 42 1 0.000000817 0.000000936 0.000000336 43 1 0.000000310 0.000000139 -0.000000044 44 1 -0.000000627 -0.000000294 0.000000079 45 1 -0.000000633 -0.000000284 0.000000028 46 1 0.000001034 0.000000028 -0.000000463 47 1 0.000001037 -0.000000508 -0.000000886 48 1 0.000001042 -0.000000073 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 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 0.000000202 RMS 0.000000038 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 68 DE= 2.86D-11 DEPred=-6.39D-12 R=-4.48D+00 Trust test=-4.48D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00192 0.00239 0.00322 0.00348 0.00767 Eigenvalues --- 0.00973 0.01087 0.01316 0.01452 0.01633 Eigenvalues --- 0.01805 0.01886 0.02035 0.02063 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02204 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02259 0.02264 0.02281 0.02299 0.02373 Eigenvalues --- 0.02452 0.02493 0.02716 0.03211 0.04386 Eigenvalues --- 0.04763 0.04801 0.05124 0.05428 0.05546 Eigenvalues --- 0.05626 0.06008 0.06382 0.06628 0.07324 Eigenvalues --- 0.07641 0.08350 0.08502 0.09558 0.12659 Eigenvalues --- 0.15261 0.15548 0.15820 0.15930 0.15975 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16013 Eigenvalues --- 0.16018 0.16061 0.16169 0.16758 0.18717 Eigenvalues --- 0.19101 0.19386 0.20741 0.21939 0.22120 Eigenvalues --- 0.22245 0.22989 0.23401 0.23594 0.23830 Eigenvalues --- 0.24130 0.24684 0.24755 0.24945 0.24995 Eigenvalues --- 0.25038 0.25248 0.25797 0.26043 0.26974 Eigenvalues --- 0.27401 0.29113 0.29349 0.30473 0.31465 Eigenvalues --- 0.32040 0.33777 0.34130 0.34428 0.34513 Eigenvalues --- 0.34567 0.34652 0.34712 0.34827 0.35345 Eigenvalues --- 0.35422 0.35455 0.35490 0.35497 0.35545 Eigenvalues --- 0.35669 0.35968 0.35991 0.36273 0.37182 Eigenvalues --- 0.39301 0.40532 0.41208 0.42380 0.42577 Eigenvalues --- 0.43126 0.43980 0.45533 0.45894 0.46733 Eigenvalues --- 0.46875 0.46952 0.47093 0.47338 0.47871 Eigenvalues --- 0.47944 0.48208 0.49378 0.52086 0.52368 Eigenvalues --- 0.53434 0.53951 0.54543 0.56328 0.59558 Eigenvalues --- 0.64104 0.67918 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.33170733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92059871D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54425 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24681 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D2 3.11795 -0.00000 0.00000 -0.00001 -0.00001 3.11794 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D4 -3.11004 0.00000 0.00000 -0.00001 -0.00001 -3.11005 D5 1.22780 0.00000 0.00000 -0.00001 -0.00001 1.22779 D6 -0.88148 -0.00000 0.00000 -0.00001 -0.00001 -0.88148 D7 -2.97792 0.00000 0.00000 -0.00001 -0.00001 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 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-3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.879406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961306 7.972111 6.683880 2 9 0 -2.022709 10.800311 2.799969 3 9 0 2.363329 9.401641 -0.057895 4 8 0 1.083658 8.433634 4.451392 5 7 0 1.115833 11.188013 5.100697 6 7 0 2.092504 10.915171 5.989041 7 7 0 2.736877 12.567131 4.584379 8 7 0 -0.483748 7.382310 6.488690 9 7 0 3.757634 4.217106 11.984195 10 6 0 3.038605 11.766942 5.638122 11 6 0 1.518666 12.169486 4.271774 12 6 0 -0.113270 10.433299 5.104929 13 6 0 -0.057449 9.194437 4.170706 14 6 0 -1.348444 8.333706 4.370291 15 6 0 -1.349818 7.107186 3.450944 16 6 0 -1.467945 7.888973 5.800951 17 6 0 -2.181517 7.280165 8.044538 18 6 0 -0.860951 7.037294 7.767576 19 6 0 2.977511 4.699735 11.271022 20 6 0 0.126029 6.446919 8.681546 21 6 0 -0.110961 6.377316 10.061333 22 6 0 0.818067 5.803841 10.912869 23 6 0 2.015380 5.291697 10.394978 24 6 0 2.267435 5.364904 9.019382 25 6 0 1.329249 5.937693 8.175669 26 6 0 0.054288 9.652224 2.721910 27 6 0 1.172028 9.309939 1.960947 28 6 0 1.278427 9.746363 0.649435 29 6 0 0.303682 10.525239 0.045845 30 6 0 -0.815984 10.874541 0.793112 31 6 0 -0.919923 10.436978 2.102819 32 1 0 3.980010 11.816064 6.168307 33 1 0 0.898841 12.558073 3.475552 34 1 0 0.937428 8.020058 5.322180 35 1 0 -2.212726 8.960760 4.132456 36 1 0 -2.731567 7.071877 8.950860 37 1 0 -1.022522 6.791876 10.479748 38 1 0 0.628903 5.756576 11.979912 39 1 0 3.195517 4.970272 8.619803 40 1 0 1.519482 5.989485 7.109500 41 1 0 1.954057 8.706397 2.404495 42 1 0 0.422921 10.848257 -0.982155 43 1 0 -1.610940 11.481389 0.373724 44 1 0 -0.936722 11.089850 4.817266 45 1 0 -0.268723 10.108208 6.135430 46 1 0 -0.459670 6.501024 3.633306 47 1 0 -2.235890 6.493304 3.632629 48 1 0 -1.352935 7.413237 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895349 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643139 4.240032 4.786258 0.000000 5 N 5.428771 3.910768 5.599861 2.830059 0.000000 6 N 5.889431 5.207528 6.239356 3.088715 1.348141 7 N 7.615209 5.381397 5.631214 4.453831 2.190054 8 N 2.554263 5.259068 7.418984 2.777162 4.355291 9 N 9.345457 12.692555 13.184666 9.037277 10.146685 10 C 7.175883 5.882720 6.204455 4.042412 2.078711 11 C 6.595935 4.072124 5.207730 3.765379 1.346357 12 C 4.081892 3.015543 5.818300 2.420415 1.442326 13 C 4.030201 2.884441 4.876901 1.399904 2.493154 14 C 2.843373 3.000781 5.875932 2.435504 3.840992 15 C 3.714414 3.809950 5.600351 2.946551 5.045222 16 C 1.736838 4.217765 7.161906 2.937455 4.248521 17 C 1.714132 6.318397 9.529202 4.990246 5.899999 18 C 2.541608 6.339329 8.787725 4.090030 5.314921 19 C 8.186566 11.574885 12.281266 8.002252 9.145300 20 C 3.981020 7.626404 9.492824 4.770565 6.023301 21 C 4.698406 8.714646 10.847461 6.093192 7.018243 22 C 6.072018 9.942527 11.648590 6.981191 7.928386 23 C 6.761973 10.214458 11.237227 6.787200 7.975283 24 C 6.292204 9.307528 9.934857 5.628940 7.112726 25 C 4.977264 7.986165 8.992209 4.490019 6.088256 26 C 5.254884 2.374471 3.622399 2.352801 3.023930 27 C 6.417190 3.623743 2.345918 2.641597 3.659009 28 C 7.585370 4.078370 1.340210 4.026918 4.681722 29 C 7.825735 3.615655 2.348485 4.938828 5.162401 30 C 6.908520 2.342898 3.605785 4.790582 4.731328 31 C 5.588286 1.354314 4.064524 3.680152 3.700760 32 H 7.951331 6.957737 6.870858 4.772577 3.120537 33 H 6.798908 3.475859 4.959137 4.242336 2.136643 34 H 4.129971 4.780561 5.734734 0.975038 3.180695 35 H 2.836823 2.279381 6.220426 3.353465 4.120370 36 H 2.449980 7.227528 10.608649 6.054382 6.824135 37 H 4.422720 8.720489 11.371754 6.593364 7.268616 38 H 6.770978 10.804705 12.696595 8.003252 8.778451 39 H 7.117957 9.751395 9.779162 5.816397 7.441068 40 H 4.918275 7.366358 7.982884 3.637217 5.587747 41 H 6.558438 4.511712 2.591184 2.240933 3.759061 42 H 8.859644 4.504206 2.590779 5.982508 6.131610 43 H 7.345515 2.553446 4.506269 5.759952 5.464946 44 H 4.159746 2.309262 6.124344 3.357273 2.074355 45 H 3.480476 3.831549 6.766403 2.732968 2.038050 46 H 4.210498 4.649883 5.477944 2.605016 5.157840 47 H 3.467453 4.391933 6.575045 3.931241 5.952274 48 H 4.608092 3.475532 4.880060 3.343440 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400890 6.393840 0.000000 9 N 9.142134 11.203666 7.629444 0.000000 10 C 1.320518 1.357098 5.688184 9.888866 0.000000 11 C 2.202635 1.319046 5.642821 11.301980 2.083066 12 C 2.424725 3.598270 3.370547 10.047351 3.463700 13 C 3.299934 4.399369 2.972977 10.018947 4.284466 14 C 4.596133 5.887068 2.477997 10.049376 5.713205 15 C 5.726453 6.913519 3.170753 10.356400 6.764269 16 C 4.676542 6.406695 1.303203 8.889420 5.947617 17 C 5.975415 8.007203 2.305106 7.757368 7.291891 18 C 5.188835 7.325039 1.377267 6.860369 6.489274 19 C 8.204523 10.327875 6.484382 1.161955 9.037627 20 C 5.575112 7.814108 2.460772 5.391485 6.785880 21 C 6.483128 8.741911 3.729980 4.830108 7.650662 22 C 7.210683 9.459053 4.874386 3.508066 8.265126 23 C 7.144346 9.338927 5.086785 2.591488 8.099597 24 C 6.326060 8.471227 4.247744 3.511161 7.281052 25 C 5.489917 7.669956 2.867015 4.833461 6.583403 26 C 4.052592 4.377414 4.430647 11.359807 4.677871 27 C 4.432786 4.465473 5.192091 11.536369 4.800270 28 C 5.526322 5.056441 6.541477 12.852857 5.662859 29 C 6.218803 5.539680 7.211679 13.937235 6.347850 30 C 5.954715 5.464558 6.689220 13.801440 6.255267 31 C 4.940253 4.905902 5.362566 12.578074 5.471482 32 H 2.099149 2.149025 6.299680 9.571738 1.081551 33 H 3.231344 2.146615 6.146469 12.253221 3.143436 34 H 3.187567 4.945526 1.946076 8.173032 4.307424 35 H 5.079531 6.140743 3.321552 10.945193 6.141512 36 H 6.842145 8.897632 3.348334 7.711068 8.143265 37 H 6.846269 9.068739 4.070311 5.634066 8.042722 38 H 8.040134 10.272346 5.833910 3.486968 9.063634 39 H 6.593889 8.614363 4.888410 3.493189 7.423595 40 H 5.083913 7.150085 2.517598 5.649186 6.152374 41 H 4.212697 4.502218 4.937281 10.732067 4.582524 42 H 7.168651 6.268590 8.285431 14.940505 7.177315 43 H 6.750399 6.149144 7.447538 14.710351 7.029488 44 H 3.252657 3.966349 4.092029 10.983463 4.115275 45 H 2.499602 4.181590 2.757091 9.226305 3.733247 46 H 5.616741 6.922435 2.988389 9.630124 6.632279 47 H 6.621222 7.907314 3.466615 10.528630 7.723572 48 H 6.082938 6.931982 4.178308 11.320488 6.979504 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368274 1.552633 0.000000 14 C 4.789909 2.544335 1.564404 0.000000 15 C 5.876124 3.915067 2.558298 1.532824 0.000000 16 C 5.438843 2.965331 2.520205 1.502949 2.479451 17 C 7.199344 4.781338 4.814839 3.912039 4.671483 18 C 6.650007 4.379676 4.270405 3.668770 4.344789 19 C 10.339965 8.969247 8.934641 8.918504 9.256091 20 C 7.357533 5.361033 5.284903 4.931628 5.474785 21 C 8.350084 6.404447 6.529818 6.143841 6.764963 22 C 9.225855 7.485414 7.597330 7.341615 7.879007 23 C 9.221948 7.678010 7.633450 7.540954 7.927179 24 C 8.330832 6.832227 6.601520 6.595635 6.864952 25 C 7.356053 5.632120 5.345002 5.233719 5.555911 26 C 3.298952 2.513352 1.523504 2.534425 2.996702 27 C 3.692843 3.577507 2.531400 3.620876 3.664958 28 C 4.364697 4.718065 3.806381 4.768734 4.660620 29 C 4.694488 5.077070 4.349244 5.121833 5.100181 30 C 4.385039 4.390930 3.847891 4.419905 4.641337 31 C 3.694951 3.108596 2.562016 3.122309 3.617978 32 H 3.127292 4.449467 5.211949 6.614537 7.613453 33 H 1.081274 2.862499 3.565357 4.867866 5.896544 34 H 4.319599 2.641003 1.922196 2.495932 3.092953 35 H 4.923273 2.742589 2.168246 1.093959 2.155181 36 H 8.120588 5.739846 5.874185 4.948420 5.670940 37 H 8.597398 6.555561 6.819654 6.309432 7.043482 38 H 10.066403 8.347930 8.560004 8.273924 8.859051 39 H 8.575888 7.290204 6.944049 7.072384 7.207189 40 H 6.800375 5.141174 4.625467 4.606912 4.781964 41 H 3.958444 3.814233 2.720999 3.861316 3.816820 42 H 5.527212 6.124727 5.433033 6.173279 6.065523 43 H 5.046059 5.072062 4.696867 5.094051 5.354541 44 H 2.737171 1.091733 2.187179 2.822345 4.230732 45 H 3.304064 1.091687 2.177098 2.725870 4.169096 46 H 6.037625 4.212892 2.775798 2.166054 1.092270 47 H 6.835513 4.711343 3.511589 2.172277 1.093154 48 H 5.862116 4.238383 2.824821 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719890 3.028168 2.501874 3.717026 1.401721 22 C 5.975393 4.405038 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539159 4.940822 3.761742 2.452864 2.422913 25 C 4.155848 3.760972 2.484480 3.718940 1.401057 26 C 3.860925 6.241463 5.756237 10.303383 6.767303 27 C 4.871779 7.237149 6.558571 10.544726 7.379529 28 C 6.126220 8.528827 7.911000 11.881644 8.759518 29 C 6.573417 8.982528 8.552617 12.926347 9.551941 30 C 5.866610 8.207764 7.960504 12.739914 9.094977 31 C 4.524250 6.845517 6.606875 11.496168 7.764936 32 H 6.725861 7.877756 6.987790 8.813901 7.070874 33 H 5.727971 7.630239 7.210917 11.262490 8.065098 34 H 2.456059 4.205531 3.190604 7.111625 3.797166 35 H 2.118325 4.257905 4.329100 9.800715 5.699420 36 H 3.490891 1.080445 2.213722 6.603316 2.937510 37 H 4.826300 2.740793 2.728043 4.582950 2.161411 38 H 6.864652 5.070203 4.647976 2.671216 3.407150 39 H 6.181635 5.880393 4.631825 2.673888 3.406765 40 H 3.774265 4.029584 2.682803 4.594297 2.149950 41 H 4.890213 7.137729 6.282738 9.783460 6.917245 42 H 7.638276 10.049654 9.629618 13.945271 10.622948 43 H 6.510045 8.764543 8.659186 13.630694 9.868275 44 H 3.390494 5.145726 5.013310 9.889679 6.133425 45 H 2.544604 3.911687 3.527768 8.134121 4.477005 46 H 2.764364 4.799040 4.188174 8.567004 5.082391 47 H 2.690586 4.481857 4.391374 9.420269 5.574260 48 H 3.434104 5.704696 5.401278 10.236068 6.523419 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411103 1.385688 0.000000 26 C 8.038623 9.082137 9.040799 7.933302 6.720622 27 C 8.709913 9.620546 9.380319 8.159946 7.072449 28 C 10.092804 11.004248 10.740706 9.499018 8.435209 29 C 10.848373 11.859527 11.722816 10.536116 9.391028 30 C 10.325793 11.436415 11.462137 10.369912 9.136555 31 C 8.970686 10.104629 10.190673 9.150083 7.885547 32 H 7.840388 8.285866 8.018222 7.258031 6.753613 33 H 9.088122 10.046882 10.095807 9.184159 8.130546 34 H 5.124187 6.015120 5.859967 4.742158 3.554176 35 H 6.800233 8.070057 8.399886 7.542152 6.167016 36 H 2.929699 4.249387 5.271434 5.282847 4.286902 37 H 1.085299 2.133441 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156489 3.406307 3.872409 39 H 3.871767 3.406649 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395171 2.144104 1.084245 41 H 8.265354 9.061331 8.689750 7.417581 6.431372 42 H 11.926146 12.926478 12.761286 11.554225 10.430762 43 H 11.052206 12.215080 12.324286 11.278323 10.012373 44 H 7.098598 8.256969 8.569968 7.790982 6.554252 45 H 5.418225 6.521703 6.823464 6.103131 4.910121 46 H 6.438667 7.423659 7.301271 6.143100 4.914330 47 H 6.771780 7.924891 8.077531 7.111281 5.801563 48 H 7.828312 8.929720 8.929485 7.816249 6.535112 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654304 5.645113 6.483839 7.257146 7.265036 33 H 3.118525 3.594305 4.004589 4.031069 3.601443 34 H 3.194575 3.607869 4.993091 5.875140 5.633381 35 H 2.758101 4.036575 4.993672 5.047801 4.094468 36 H 7.295136 8.312994 9.599302 10.021864 9.202096 37 H 8.338175 9.150228 10.519431 11.160786 10.513883 38 H 10.060659 10.644295 12.029962 12.855655 12.386514 39 H 8.159236 8.201682 9.487521 10.617585 10.592904 40 H 5.900288 6.136264 7.476944 8.482126 8.319551 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962243 4.031718 45 H 3.458956 4.487683 5.711457 6.130628 5.424676 46 H 3.320371 3.653660 4.738850 5.444896 5.226979 47 H 4.006633 4.726718 5.642010 5.964139 5.410567 48 H 2.663784 3.188630 3.929210 4.240278 3.854498 31 32 33 34 35 31 C 0.000000 32 H 6.514554 0.000000 33 H 3.113092 4.158739 0.000000 34 H 4.433457 4.937904 4.899500 0.000000 35 H 2.823117 7.116701 4.801462 3.496260 0.000000 36 H 7.842297 8.677280 8.559043 5.246704 5.201355 37 H 9.136205 8.297971 9.273587 5.652464 6.812397 38 H 11.039111 9.040025 10.892995 7.038745 8.940034 39 H 9.449487 7.313695 9.450542 5.027373 8.081421 40 H 7.127254 6.394456 7.532405 2.767044 5.623224 41 H 3.368335 5.285905 4.134737 3.165040 4.518034 42 H 3.389608 8.044789 4.798033 6.928785 6.055454 43 H 2.134963 8.059028 4.132746 6.554556 4.565500 44 H 2.791907 5.150433 2.706505 3.631941 2.574913 45 H 4.098060 4.579257 3.799999 2.544906 3.017894 46 H 4.248054 7.374730 6.209531 2.666767 3.061480 47 H 4.429973 8.567313 6.828809 3.905830 2.517678 48 H 3.069196 7.874705 5.717740 3.760585 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310138 0.000000 38 H 4.711468 2.459581 0.000000 39 H 6.297354 4.956762 4.300710 0.000000 40 H 4.757479 4.296998 4.956641 2.475662 0.000000 41 H 8.214720 8.816752 10.106734 7.357303 5.450462 42 H 11.084973 12.244131 13.927771 11.594636 9.501841 43 H 9.709113 11.156590 13.133696 11.553982 9.237491 44 H 6.037564 7.109405 9.066338 8.305656 6.107455 45 H 4.817838 5.517189 7.341689 6.676186 4.594603 46 H 5.810661 6.875695 8.450149 6.369360 4.032697 47 H 5.372525 6.960205 8.855898 7.529389 5.142498 48 H 6.701192 8.108441 9.920203 8.082001 5.695551 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961567 4.511424 0.000000 45 H 4.563518 7.189301 6.073255 1.774091 0.000000 46 H 3.492810 6.401553 6.062535 4.763053 4.394185 47 H 4.895074 6.879762 5.990995 4.921325 4.816771 48 H 3.550839 5.138568 4.553015 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312741 0.0724253 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436828324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000030 -0.000021 0.000029 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2993 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3133 1504. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000269 -0.000001280 -0.000001117 2 9 0.000000029 -0.000000401 -0.000000333 3 9 0.000001220 0.000001326 0.000000439 4 8 0.000000490 0.000000272 -0.000000160 5 7 -0.000000922 0.000000916 0.000000196 6 7 -0.000000490 0.000000319 0.000000997 7 7 -0.000001218 0.000001029 0.000001036 8 7 -0.000000272 -0.000000417 -0.000000230 9 7 -0.000000433 0.000000149 0.000000136 10 6 -0.000001018 0.000000573 0.000001120 11 6 -0.000000893 0.000000085 0.000001010 12 6 -0.000000528 -0.000000784 -0.000000100 13 6 -0.000000122 0.000000856 0.000000050 14 6 0.000000428 -0.000000557 -0.000000355 15 6 0.000000911 -0.000000142 -0.000000398 16 6 0.000000193 -0.000000326 -0.000000545 17 6 -0.000000104 -0.000000827 -0.000000897 18 6 0.000000101 -0.000000971 -0.000000362 19 6 0.000000217 -0.000000187 0.000000241 20 6 0.000000017 -0.000000573 -0.000000323 21 6 -0.000000446 -0.000000699 -0.000000799 22 6 -0.000000087 -0.000000758 -0.000000419 23 6 -0.000000536 -0.000000053 -0.000000045 24 6 -0.000000145 0.000000146 0.000000007 25 6 0.000000051 -0.000000145 0.000000041 26 6 0.000000397 0.000000071 0.000000119 27 6 0.000000706 0.000000662 0.000000309 28 6 0.000000315 0.000001109 0.000000790 29 6 0.000000896 0.000000685 0.000000008 30 6 0.000000456 0.000000257 0.000000163 31 6 -0.000000013 0.000000339 0.000000132 32 1 -0.000001064 0.000001057 0.000001310 33 1 -0.000000623 0.000000463 0.000000766 34 1 0.000000125 0.000000128 0.000000321 35 1 0.000000068 -0.000000487 -0.000000562 36 1 -0.000000282 -0.000001431 -0.000000897 37 1 -0.000000697 -0.000001003 -0.000000542 38 1 -0.000000652 -0.000000814 -0.000000267 39 1 0.000000296 0.000000368 0.000000251 40 1 0.000000320 0.000000119 -0.000000054 41 1 0.000000662 0.000000970 0.000000401 42 1 0.000000792 0.000000916 0.000000421 43 1 0.000000271 0.000000132 -0.000000023 44 1 -0.000000616 -0.000000232 -0.000000071 45 1 -0.000000619 -0.000000193 0.000000225 46 1 0.000001022 0.000000026 -0.000000524 47 1 0.000000983 -0.000000582 -0.000000912 48 1 0.000001084 -0.000000107 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 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 0.000000448 RMS 0.000000118 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 69 DE= 4.14D-11 DEPred=-2.88D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00273 0.00320 0.00365 0.00765 Eigenvalues --- 0.00979 0.01055 0.01314 0.01420 0.01633 Eigenvalues --- 0.01806 0.01884 0.02030 0.02064 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02193 Eigenvalues --- 0.02204 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02261 0.02263 0.02283 0.02297 0.02371 Eigenvalues --- 0.02456 0.02493 0.02718 0.03212 0.04401 Eigenvalues --- 0.04751 0.04872 0.05118 0.05416 0.05540 Eigenvalues --- 0.05624 0.06007 0.06366 0.06584 0.07291 Eigenvalues --- 0.07628 0.08314 0.08501 0.09553 0.12638 Eigenvalues --- 0.15061 0.15521 0.15802 0.15923 0.15956 Eigenvalues --- 0.15997 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16018 0.16062 0.16160 0.16706 0.18686 Eigenvalues --- 0.19097 0.19344 0.20825 0.21935 0.22088 Eigenvalues --- 0.22251 0.22996 0.23351 0.23571 0.23806 Eigenvalues --- 0.24126 0.24666 0.24749 0.24942 0.25000 Eigenvalues --- 0.25028 0.25240 0.25747 0.26001 0.26841 Eigenvalues --- 0.27313 0.29101 0.29330 0.30467 0.31475 Eigenvalues --- 0.31876 0.33789 0.34144 0.34415 0.34507 Eigenvalues --- 0.34537 0.34584 0.34712 0.34826 0.35347 Eigenvalues --- 0.35423 0.35455 0.35485 0.35496 0.35546 Eigenvalues --- 0.35670 0.35965 0.35986 0.36277 0.37069 Eigenvalues --- 0.39295 0.40527 0.41156 0.42394 0.42533 Eigenvalues --- 0.43055 0.43945 0.45534 0.45838 0.46771 Eigenvalues --- 0.46861 0.46918 0.47074 0.47333 0.47888 Eigenvalues --- 0.47941 0.48197 0.49263 0.52099 0.52310 Eigenvalues --- 0.53217 0.53921 0.54537 0.56297 0.59534 Eigenvalues --- 0.64015 0.67770 1.26983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.13820978D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33352 0.66648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54425 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 -0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 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2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 0.00000 1.86224 A3 1.91396 0.00000 -0.00000 0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.289251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972131 6.683885 2 9 0 -2.022715 10.800294 2.799961 3 9 0 2.363350 9.401663 -0.057881 4 8 0 1.083664 8.433642 4.451397 5 7 0 1.115812 11.188027 5.100698 6 7 0 2.092491 10.915190 5.989036 7 7 0 2.736838 12.567166 4.584382 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757617 4.217062 11.984188 10 6 0 3.038581 11.766974 5.638118 11 6 0 1.518631 12.169509 4.271780 12 6 0 -0.113282 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349795 7.107173 3.450945 16 6 0 -1.467940 7.888969 5.800948 17 6 0 -2.181506 7.280188 8.044544 18 6 0 -0.860944 7.037298 7.767576 19 6 0 2.977500 4.699701 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110928 6.377375 10.061339 22 6 0 0.818096 5.803891 10.912874 23 6 0 2.015373 5.291675 10.394974 24 6 0 2.267399 5.364820 9.019368 25 6 0 1.329219 5.937619 8.175657 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278441 9.746376 0.649443 29 6 0 0.303693 10.525242 0.045848 30 6 0 -0.815980 10.874535 0.793110 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979989 11.816104 6.168298 33 1 0 0.898797 12.558094 3.475564 34 1 0 0.937434 8.020062 5.322183 35 1 0 -2.212723 8.960742 4.132446 36 1 0 -2.731552 7.071909 8.950871 37 1 0 -1.022459 6.791994 10.479760 38 1 0 0.628957 5.756675 11.979923 39 1 0 3.195454 4.970132 8.619783 40 1 0 1.519428 5.989365 7.109481 41 1 0 1.954072 8.706416 2.404507 42 1 0 0.422934 10.848261 -0.982151 43 1 0 -1.610940 11.481375 0.373718 44 1 0 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6.318387 9.529201 4.990240 5.899977 18 C 2.541609 6.339326 8.787723 4.090027 5.314918 19 C 8.186565 11.574893 12.281267 8.002257 9.145330 20 C 3.981020 7.626404 9.492822 4.770564 6.023309 21 C 4.698408 8.714629 10.847441 6.093171 7.018206 22 C 6.072019 9.942515 11.648572 6.981175 7.928363 23 C 6.761972 10.214464 11.237227 6.787204 7.975307 24 C 6.292201 9.307550 9.934876 5.628966 7.112796 25 C 4.977262 7.986186 8.992228 4.490049 6.088324 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825731 3.615655 2.348484 4.938827 5.162396 30 C 6.908513 2.342898 3.605784 4.790581 4.731323 31 C 5.588276 1.354314 4.064524 3.680152 3.700756 32 H 7.951314 6.957731 6.870833 4.772577 3.120538 33 H 6.798875 3.475850 4.959154 4.242350 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180703 35 H 2.836821 2.279379 6.220426 3.353466 4.120371 36 H 2.449981 7.227517 10.608648 6.054375 6.824109 37 H 4.422723 8.720453 11.371717 6.593324 7.268535 38 H 6.770981 10.804683 12.696566 8.003226 8.778402 39 H 7.117953 9.751431 9.779198 5.816442 7.441174 40 H 4.918270 7.366396 7.982923 3.637278 5.587862 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859641 4.504206 2.590779 5.982507 6.131605 43 H 7.345507 2.553446 4.506269 5.759951 5.464941 44 H 4.159713 2.309262 6.124343 3.357273 2.074354 45 H 3.480448 3.831552 6.766401 2.732968 2.038050 46 H 4.210511 4.649887 5.477954 2.605013 5.157841 47 H 3.467480 4.391935 6.575050 3.931239 5.952275 48 H 4.608107 3.475539 4.880063 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400904 6.393855 0.000000 9 N 9.142177 11.203721 7.629445 0.000000 10 C 1.320517 1.357098 5.688200 9.888923 0.000000 11 C 2.202635 1.319046 5.642832 11.302022 2.083065 12 C 2.424726 3.598270 3.370552 10.047370 3.463700 13 C 3.299931 4.399370 2.972979 10.018956 4.284464 14 C 4.596133 5.887069 2.477995 10.049375 5.713205 15 C 5.726450 6.913521 3.170742 10.356381 6.764267 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975399 8.007182 2.305106 7.757366 7.291875 18 C 5.188837 7.325040 1.377267 6.860369 6.489278 19 C 8.204562 10.327923 6.484383 1.161955 9.037678 20 C 5.575126 7.814122 2.460772 5.391485 6.785897 21 C 6.483091 8.741873 3.729975 4.830108 7.650625 22 C 7.210661 9.459031 4.874382 3.508066 8.265105 23 C 7.144379 9.338965 5.086785 2.591488 8.099638 24 C 6.326145 8.471320 4.247748 3.511162 7.281151 25 C 5.490000 7.670042 2.867020 4.833462 6.583494 26 C 4.052584 4.377411 4.430648 11.359814 4.677862 27 C 4.432772 4.465470 5.192091 11.536374 4.800257 28 C 5.526306 5.056434 6.541476 12.852862 5.662842 29 C 6.218790 5.539670 7.211679 13.937241 6.347834 30 C 5.954705 5.464546 6.689221 13.801448 6.255253 31 C 4.940246 4.905894 5.362567 12.578082 5.471472 32 H 2.099149 2.149025 6.299698 9.571805 1.081551 33 H 3.231344 2.146615 6.146478 12.253259 3.143435 34 H 3.187572 4.945540 1.946078 8.173038 4.307434 35 H 5.079533 6.140741 3.321553 10.945196 6.141513 36 H 6.842124 8.897605 3.348333 7.711062 8.143243 37 H 6.846185 9.068650 4.070300 5.634067 8.042634 38 H 8.040083 10.272292 5.833905 3.486967 9.063580 39 H 6.594017 8.614506 4.888417 3.493189 7.423745 40 H 5.084048 7.150223 2.517609 5.649187 6.152520 41 H 4.212682 4.502219 4.937282 10.732072 4.582512 42 H 7.168637 6.268579 8.285431 14.940511 7.177298 43 H 6.750390 6.149131 7.447539 14.710359 7.029475 44 H 3.252660 3.966347 4.092031 10.983482 4.115275 45 H 2.499607 4.181590 2.757099 9.226324 3.733250 46 H 5.616736 6.922441 2.988373 9.630099 6.632278 47 H 6.621221 7.907316 3.466604 10.528608 7.723572 48 H 6.082932 6.931982 4.178298 11.320469 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520204 1.502949 2.479451 17 C 7.199320 4.781316 4.814830 3.912039 4.671491 18 C 6.650004 4.379669 4.270401 3.668769 4.344785 19 C 10.340001 8.969263 8.934648 8.918503 9.256073 20 C 7.357541 5.361034 5.284902 4.931626 5.474776 21 C 8.350045 6.404413 6.529797 6.143833 6.764961 22 C 9.225831 7.485392 7.597315 7.341608 7.879002 23 C 9.221976 7.678023 7.633455 7.540952 7.927163 24 C 8.330908 6.832272 6.601545 6.595638 6.864927 25 C 7.356125 5.632166 5.345028 5.233723 5.555886 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660625 29 C 4.694485 5.077069 4.349244 5.121834 5.100187 30 C 4.385033 4.390930 3.847890 4.419906 4.641342 31 C 3.694946 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862498 3.565363 4.867867 5.896551 34 H 4.319611 2.641006 1.922197 2.495932 3.092945 35 H 4.923271 2.742590 2.168246 1.093959 2.155181 36 H 8.120558 5.739821 5.874176 4.948420 5.670951 37 H 8.597314 6.555494 6.819614 6.309419 7.043488 38 H 10.066351 8.347890 8.559978 8.273916 8.859050 39 H 8.576006 7.290275 6.944091 7.072391 7.207157 40 H 6.800494 5.141256 4.625518 4.606921 4.781926 41 H 3.958451 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065529 43 H 5.046051 5.072062 4.696866 5.094051 5.354546 44 H 2.737167 1.091734 2.187178 2.822342 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975390 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718940 1.401057 26 C 3.860924 6.241456 5.756234 10.303388 6.767302 27 C 4.871779 7.237144 6.558568 10.544729 7.379527 28 C 6.126220 8.528823 7.910997 11.881646 8.759516 29 C 6.573416 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960501 12.739920 9.094976 31 C 4.524248 6.845509 6.606872 11.496175 7.764935 32 H 6.725864 7.877743 6.987797 8.813960 7.070895 33 H 5.727965 7.630212 7.210912 11.262523 8.065104 34 H 2.456058 4.205525 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603310 2.937507 37 H 4.826291 2.740803 2.728041 4.582951 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682801 4.594298 2.149949 41 H 4.890214 7.137727 6.282736 9.783462 6.917243 42 H 7.638275 10.049650 9.629616 13.945274 10.622946 43 H 6.510043 8.764536 8.659183 13.630700 9.868274 44 H 3.390484 5.145700 5.013301 9.889695 6.133424 45 H 2.544600 3.911662 3.527761 8.134138 4.477007 46 H 2.764363 4.799046 4.188167 8.566980 5.082376 47 H 2.690588 4.481873 4.391373 9.420249 5.574251 48 H 3.434104 5.704704 5.401274 10.236049 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040803 7.933325 6.720645 27 C 8.709892 9.620529 9.380321 8.159967 7.072471 28 C 10.092784 11.004231 10.740707 9.499037 8.435229 29 C 10.848353 11.859512 11.722819 10.536136 9.391048 30 C 10.325774 11.436400 11.462141 10.369933 9.136575 31 C 8.970667 10.104615 10.190677 9.150105 7.885568 32 H 7.840353 8.285848 8.018272 7.258142 6.753714 33 H 9.088084 10.046858 10.095832 9.184228 8.130610 34 H 5.124166 6.015104 5.859971 4.742183 3.554205 35 H 6.800228 8.070054 8.399887 7.542159 6.167023 36 H 2.929708 4.249391 5.271429 5.282836 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061313 8.689751 7.417602 6.431395 42 H 11.926126 12.926463 12.761288 11.554244 10.430781 43 H 11.052188 12.215067 12.324289 11.278344 10.012393 44 H 7.098564 8.256947 8.569979 7.791023 6.554292 45 H 5.418188 6.521679 6.823477 6.103178 4.910171 46 H 6.438662 7.423649 7.301249 6.143066 4.914296 47 H 6.771789 7.924894 8.077513 7.111244 5.801526 48 H 7.828308 8.929713 8.929468 7.816224 6.535089 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645097 6.483817 7.257125 7.265020 33 H 3.118534 3.594321 4.004603 4.031078 3.601443 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295129 8.312989 9.599298 10.021859 9.202089 37 H 8.338137 9.150190 10.519393 11.160750 10.513846 38 H 10.060633 10.644268 12.029934 12.855629 12.386490 39 H 8.159275 8.201720 9.487558 10.617621 10.592940 40 H 5.900333 6.136309 7.476984 8.482164 8.319589 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320377 3.653668 4.738859 5.444905 5.226988 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113091 4.158739 0.000000 34 H 4.433457 4.937913 4.899514 0.000000 35 H 2.823116 7.116703 4.801458 3.496261 0.000000 36 H 7.842289 8.677262 8.559010 5.246697 5.201356 37 H 9.136168 8.297883 9.273505 5.652427 6.812386 38 H 11.039087 9.039971 10.892945 7.038720 8.940028 39 H 9.449524 7.313864 9.450650 5.027414 8.081431 40 H 7.127294 6.394613 7.532513 2.767107 5.623235 41 H 3.368335 5.285889 4.134755 3.165038 4.518034 42 H 3.389608 8.044767 4.798041 6.928784 6.055453 43 H 2.134963 8.059013 4.132742 6.554556 4.565498 44 H 2.791907 5.150434 2.706497 3.631943 2.574911 45 H 4.098061 4.579261 3.799996 2.544909 3.017899 46 H 4.248061 7.374728 6.209543 2.666757 3.061480 47 H 4.429976 8.567313 6.828813 3.905825 2.517678 48 H 3.069203 7.874698 5.717749 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310163 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297339 4.956762 4.300709 0.000000 40 H 4.757462 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816715 10.106706 7.357343 5.450510 42 H 11.084969 12.244095 13.927744 11.594671 9.501878 43 H 9.709105 11.156554 13.133672 11.554016 9.237526 44 H 6.037535 7.109338 9.066297 8.305721 6.107526 45 H 4.817809 5.517116 7.341647 6.676257 4.594688 46 H 5.810669 6.875698 8.450145 6.369317 4.032646 47 H 5.372545 6.960231 8.855911 7.529338 5.142438 48 H 6.701203 8.108444 9.920199 8.081970 5.695518 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492818 6.401563 6.062543 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816772 48 H 3.550839 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436644399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000021 0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000094 -0.000001156 -0.000000856 2 9 -0.000000054 -0.000000329 -0.000000235 3 9 0.000001028 0.000001382 0.000000599 4 8 0.000000260 0.000000360 0.000000184 5 7 -0.000000741 0.000000255 0.000000546 6 7 -0.000000858 0.000000456 0.000000750 7 7 -0.000000989 0.000000783 0.000001186 8 7 0.000000105 -0.000000366 -0.000000403 9 7 -0.000000224 0.000000100 0.000000209 10 6 -0.000000960 0.000000856 0.000001035 11 6 -0.000000782 0.000000538 0.000000807 12 6 -0.000000471 -0.000000060 0.000000173 13 6 0.000000090 0.000000019 -0.000000025 14 6 0.000000282 -0.000000342 -0.000000407 15 6 0.000000885 -0.000000210 -0.000000593 16 6 0.000000108 -0.000000578 -0.000000542 17 6 -0.000000298 -0.000001114 -0.000000745 18 6 -0.000000076 -0.000000686 -0.000000469 19 6 -0.000000308 0.000000018 0.000000014 20 6 -0.000000117 -0.000000529 -0.000000335 21 6 -0.000000467 -0.000000773 -0.000000397 22 6 -0.000000439 -0.000000649 -0.000000267 23 6 -0.000000119 -0.000000231 -0.000000046 24 6 0.000000116 0.000000078 0.000000057 25 6 0.000000147 -0.000000084 -0.000000132 26 6 0.000000303 0.000000323 0.000000065 27 6 0.000000562 0.000000749 0.000000320 28 6 0.000000790 0.000000939 0.000000401 29 6 0.000000660 0.000000761 0.000000272 30 6 0.000000376 0.000000315 0.000000079 31 6 0.000000240 0.000000081 -0.000000017 32 1 -0.000001175 0.000000980 0.000001308 33 1 -0.000000746 0.000000444 0.000000694 34 1 0.000000191 0.000000203 0.000000062 35 1 0.000000197 -0.000000586 -0.000000530 36 1 -0.000000385 -0.000001410 -0.000000917 37 1 -0.000000664 -0.000001112 -0.000000562 38 1 -0.000000712 -0.000000829 -0.000000316 39 1 0.000000308 0.000000420 0.000000170 40 1 0.000000368 0.000000128 -0.000000085 41 1 0.000000662 0.000000913 0.000000401 42 1 0.000000819 0.000000934 0.000000338 43 1 0.000000312 0.000000136 -0.000000043 44 1 -0.000000619 -0.000000288 0.000000060 45 1 -0.000000637 -0.000000280 0.000000099 46 1 0.000001034 0.000000015 -0.000000472 47 1 0.000001045 -0.000000503 -0.000000891 48 1 0.000001048 -0.000000077 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001410 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 0.000000097 RMS 0.000000015 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 70 DE= -6.46D-11 DEPred=-6.29D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00201 0.00238 0.00320 0.00348 0.00767 Eigenvalues --- 0.00975 0.01088 0.01321 0.01443 0.01634 Eigenvalues --- 0.01806 0.01885 0.02033 0.02061 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02194 Eigenvalues --- 0.02204 0.02212 0.02215 0.02236 0.02242 Eigenvalues --- 0.02260 0.02264 0.02281 0.02298 0.02374 Eigenvalues --- 0.02453 0.02493 0.02717 0.03212 0.04395 Eigenvalues --- 0.04764 0.04843 0.05116 0.05417 0.05544 Eigenvalues --- 0.05625 0.06008 0.06380 0.06616 0.07312 Eigenvalues --- 0.07646 0.08346 0.08485 0.09549 0.12652 Eigenvalues --- 0.15164 0.15552 0.15832 0.15931 0.15980 Eigenvalues --- 0.15998 0.16002 0.16003 0.16010 0.16015 Eigenvalues --- 0.16018 0.16065 0.16163 0.16756 0.18694 Eigenvalues --- 0.19086 0.19389 0.20747 0.21957 0.22160 Eigenvalues --- 0.22253 0.22991 0.23383 0.23598 0.23831 Eigenvalues --- 0.24128 0.24677 0.24764 0.24943 0.24998 Eigenvalues --- 0.25047 0.25247 0.25799 0.26066 0.27048 Eigenvalues --- 0.27376 0.29117 0.29346 0.30486 0.31476 Eigenvalues --- 0.31971 0.33804 0.34113 0.34416 0.34510 Eigenvalues --- 0.34570 0.34645 0.34716 0.34826 0.35347 Eigenvalues --- 0.35424 0.35455 0.35489 0.35497 0.35543 Eigenvalues --- 0.35668 0.35965 0.35994 0.36271 0.37191 Eigenvalues --- 0.39296 0.40541 0.41154 0.42380 0.42561 Eigenvalues --- 0.43152 0.43983 0.45533 0.45922 0.46743 Eigenvalues --- 0.46838 0.46960 0.47014 0.47320 0.47852 Eigenvalues --- 0.47926 0.48210 0.49299 0.52136 0.52482 Eigenvalues --- 0.53351 0.53939 0.54538 0.56309 0.59533 Eigenvalues --- 0.64082 0.67901 1.27025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.34527284D-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: 0.88979 0.11021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 0.00000 -0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49264 0.00000 -0.00000 -0.00000 -0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 -0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 -0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 -0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00426 -0.00000 0.00000 -0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 -0.00000 0.00000 0.00000 -3.12425 D102 0.01265 0.00000 -0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 -0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 -0.00000 0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 -0.00000 0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 -0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 -0.00000 0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 -0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D121 3.13844 0.00000 -0.00000 0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.053110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972128 6.683884 2 9 0 -2.022714 10.800296 2.799962 3 9 0 2.363348 9.401661 -0.057882 4 8 0 1.083664 8.433641 4.451396 5 7 0 1.115814 11.188025 5.100698 6 7 0 2.092493 10.915187 5.989036 7 7 0 2.736843 12.567162 4.584381 8 7 0 -0.483746 7.382300 6.488686 9 7 0 3.757620 4.217068 11.984189 10 6 0 3.038584 11.766970 5.638117 11 6 0 1.518634 12.169506 4.271780 12 6 0 -0.113280 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348437 8.333697 4.370288 15 6 0 -1.349797 7.107175 3.450945 16 6 0 -1.467941 7.888970 5.800949 17 6 0 -2.181507 7.280185 8.044543 18 6 0 -0.860945 7.037297 7.767576 19 6 0 2.977501 4.699705 11.271016 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110932 6.377368 10.061338 22 6 0 0.818093 5.803885 10.912873 23 6 0 2.015374 5.291677 10.394974 24 6 0 2.267403 5.364830 9.019370 25 6 0 1.329222 5.937628 8.175658 26 6 0 0.054292 9.652225 2.721912 27 6 0 1.172038 9.309949 1.960954 28 6 0 1.278440 9.746375 0.649443 29 6 0 0.303692 10.525242 0.045848 30 6 0 -0.815981 10.874536 0.793111 31 6 0 -0.919922 10.436972 2.102817 32 1 0 3.979992 11.816099 6.168297 33 1 0 0.898802 12.558092 3.475563 34 1 0 0.937433 8.020061 5.322183 35 1 0 -2.212723 8.960744 4.132447 36 1 0 -2.731554 7.071905 8.950870 37 1 0 -1.022466 6.791981 10.479759 38 1 0 0.628951 5.756664 11.979922 39 1 0 3.195461 4.970148 8.619785 40 1 0 1.519434 5.989378 7.109483 41 1 0 1.954070 8.706414 2.404506 42 1 0 0.422933 10.848261 -0.982151 43 1 0 -1.610940 11.481377 0.373719 44 1 0 -0.936738 11.089841 4.817265 45 1 0 -0.268732 10.108207 6.135431 46 1 0 -0.459647 6.501018 3.633315 47 1 0 -2.235867 6.493287 3.632627 48 1 0 -1.352908 7.413221 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895337 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428749 3.910765 5.599856 2.830063 0.000000 6 N 5.889415 5.207526 6.239339 3.088713 1.348142 7 N 7.615186 5.381389 5.631208 4.453839 2.190054 8 N 2.554263 5.259069 7.418984 2.777164 4.355301 9 N 9.345456 12.692564 13.184668 9.037283 10.146715 10 C 7.175865 5.882714 6.204437 4.042413 2.078711 11 C 6.595909 4.072117 5.207733 3.765388 1.346356 12 C 4.081869 3.015544 5.818298 2.420415 1.442326 13 C 4.030192 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714427 3.809953 5.600356 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714133 6.318388 9.529201 4.990241 5.899980 18 C 2.541609 6.339326 8.787723 4.090027 5.314918 19 C 8.186566 11.574892 12.281267 8.002256 9.145326 20 C 3.981020 7.626404 9.492822 4.770564 6.023308 21 C 4.698408 8.714631 10.847443 6.093173 7.018210 22 C 6.072019 9.942517 11.648574 6.981176 7.928365 23 C 6.761972 10.214463 11.237227 6.787204 7.975304 24 C 6.292202 9.307547 9.934874 5.628963 7.112788 25 C 4.977262 7.986184 8.992226 4.490045 6.088316 26 C 5.254877 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681717 29 C 7.825731 3.615655 2.348484 4.938827 5.162396 30 C 6.908514 2.342898 3.605784 4.790581 4.731323 31 C 5.588278 1.354314 4.064524 3.680152 3.700756 32 H 7.951317 6.957731 6.870834 4.772577 3.120538 33 H 6.798879 3.475851 4.959152 4.242349 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180702 35 H 2.836822 2.279379 6.220426 3.353466 4.120371 36 H 2.449981 7.227519 10.608648 6.054376 6.824112 37 H 4.422723 8.720457 11.371721 6.593329 7.268544 38 H 6.770981 10.804685 12.696569 8.003229 8.778408 39 H 7.117954 9.751426 9.779194 5.816436 7.441162 40 H 4.918270 7.366391 7.982919 3.637271 5.587849 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859642 4.504206 2.590779 5.982507 6.131605 43 H 7.345508 2.553446 4.506269 5.759951 5.464941 44 H 4.159717 2.309262 6.124343 3.357273 2.074354 45 H 3.480451 3.831552 6.766401 2.732969 2.038050 46 H 4.210509 4.649887 5.477953 2.605013 5.157841 47 H 3.467476 4.391935 6.575050 3.931239 5.952274 48 H 4.608105 3.475538 4.880063 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400903 6.393853 0.000000 9 N 9.142172 11.203714 7.629444 0.000000 10 C 1.320518 1.357098 5.688199 9.888916 0.000000 11 C 2.202635 1.319046 5.642831 11.302017 2.083065 12 C 2.424726 3.598270 3.370551 10.047367 3.463700 13 C 3.299931 4.399370 2.972979 10.018954 4.284464 14 C 4.596133 5.887068 2.477995 10.049375 5.713205 15 C 5.726450 6.913520 3.170743 10.356383 6.764267 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975402 8.007185 2.305106 7.757366 7.291878 18 C 5.188837 7.325040 1.377267 6.860369 6.489278 19 C 8.204557 10.327917 6.484383 1.161955 9.037672 20 C 5.575124 7.814121 2.460772 5.391485 6.785896 21 C 6.483095 8.741878 3.729976 4.830108 7.650630 22 C 7.210664 9.459034 4.874382 3.508066 8.265108 23 C 7.144375 9.338961 5.086785 2.591488 8.099633 24 C 6.326135 8.471310 4.247748 3.511162 7.281140 25 C 5.489990 7.670032 2.867020 4.833461 6.583484 26 C 4.052584 4.377410 4.430648 11.359813 4.677862 27 C 4.432772 4.465469 5.192091 11.536373 4.800257 28 C 5.526306 5.056433 6.541476 12.852861 5.662843 29 C 6.218790 5.539669 7.211679 13.937240 6.347834 30 C 5.954705 5.464546 6.689221 13.801447 6.255253 31 C 4.940246 4.905894 5.362567 12.578081 5.471472 32 H 2.099149 2.149024 6.299696 9.571798 1.081551 33 H 3.231344 2.146615 6.146476 12.253254 3.143435 34 H 3.187571 4.945538 1.946078 8.173037 4.307432 35 H 5.079533 6.140741 3.321553 10.945196 6.141513 36 H 6.842127 8.897609 3.348333 7.711063 8.143246 37 H 6.846195 9.068660 4.070302 5.634067 8.042645 38 H 8.040089 10.272299 5.833906 3.486967 9.063587 39 H 6.594002 8.614490 4.888417 3.493189 7.423728 40 H 5.084033 7.150207 2.517607 5.649187 6.152504 41 H 4.212683 4.502217 4.937282 10.732071 4.582512 42 H 7.168637 6.268578 8.285431 14.940510 7.177298 43 H 6.750391 6.149131 7.447538 14.710358 7.029475 44 H 3.252660 3.966347 4.092030 10.983479 4.115275 45 H 2.499607 4.181590 2.757098 9.226321 3.733250 46 H 5.616737 6.922440 2.988375 9.630102 6.632277 47 H 6.621221 7.907316 3.466605 10.528611 7.723572 48 H 6.082932 6.931982 4.178299 11.320471 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199323 4.781319 4.814831 3.912039 4.671490 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.339996 8.969260 8.934647 8.918503 9.256075 20 C 7.357540 5.361033 5.284902 4.931626 5.474777 21 C 8.350050 6.404417 6.529799 6.143834 6.764961 22 C 9.225834 7.485394 7.597317 7.341609 7.879002 23 C 9.221973 7.678021 7.633454 7.540952 7.927165 24 C 8.330900 6.832266 6.601542 6.595638 6.864929 25 C 7.356116 5.632161 5.345025 5.233723 5.555888 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660625 29 C 4.694485 5.077069 4.349244 5.121834 5.100186 30 C 4.385033 4.390930 3.847890 4.419906 4.641342 31 C 3.694946 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862498 3.565363 4.867867 5.896550 34 H 4.319610 2.641005 1.922197 2.495932 3.092946 35 H 4.923271 2.742590 2.168246 1.093959 2.155181 36 H 8.120562 5.739823 5.874177 4.948420 5.670949 37 H 8.597323 6.555501 6.819619 6.309420 7.043487 38 H 10.066357 8.347894 8.559981 8.273917 8.859050 39 H 8.575993 7.290266 6.944086 7.072390 7.207160 40 H 6.800481 5.141246 4.625512 4.606920 4.781930 41 H 3.958449 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124726 5.433032 6.173280 6.065529 43 H 5.046051 5.072062 4.696866 5.094051 5.354546 44 H 2.737167 1.091734 2.187178 2.822342 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169096 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241457 5.756234 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544728 7.379527 28 C 6.126220 8.528824 7.910998 11.881646 8.759516 29 C 6.573416 8.982524 8.552615 12.926350 9.551940 30 C 5.866609 8.207758 7.960501 12.739919 9.094976 31 C 4.524248 6.845510 6.606872 11.496174 7.764935 32 H 6.725865 7.877746 6.987797 8.813954 7.070893 33 H 5.727966 7.630215 7.210912 11.262519 8.065103 34 H 2.456059 4.205526 3.190601 7.111628 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826292 2.740802 2.728041 4.582951 2.161410 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181640 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783462 6.917244 42 H 7.638275 10.049651 9.629616 13.945274 10.622946 43 H 6.510043 8.764537 8.659183 13.630699 9.868274 44 H 3.390485 5.145702 5.013301 9.889692 6.133424 45 H 2.544601 3.911665 3.527761 8.134135 4.477006 46 H 2.764363 4.799045 4.188167 8.566983 5.082378 47 H 2.690588 4.481871 4.391374 9.420251 5.574252 48 H 3.434103 5.704703 5.401275 10.236051 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038605 9.082123 9.040802 7.933322 6.720642 27 C 8.709894 9.620531 9.380321 8.159965 7.072468 28 C 10.092786 11.004233 10.740707 9.499035 8.435227 29 C 10.848355 11.859513 11.722818 10.536134 9.391045 30 C 10.325776 11.436402 11.462140 10.369930 9.136573 31 C 8.970669 10.104617 10.190677 9.150102 7.885566 32 H 7.840358 8.285850 8.018266 7.258130 6.753703 33 H 9.088088 10.046861 10.095829 9.184220 8.130603 34 H 5.124168 6.015106 5.859970 4.742180 3.554202 35 H 6.800229 8.070055 8.399887 7.542158 6.167022 36 H 2.929707 4.249391 5.271430 5.282837 4.286892 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061315 8.689750 7.417600 6.431392 42 H 11.926129 12.926464 12.761288 11.554242 10.430779 43 H 11.052190 12.215068 12.324289 11.278341 10.012391 44 H 7.098567 8.256949 8.569977 7.791018 6.554287 45 H 5.418192 6.521681 6.823475 6.103172 4.910164 46 H 6.438662 7.423650 7.301251 6.143070 4.914299 47 H 6.771788 7.924893 8.077516 7.111249 5.801530 48 H 7.828308 8.929714 8.929470 7.816227 6.535092 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645097 6.483818 7.257126 7.265020 33 H 3.118533 3.594319 4.004601 4.031076 3.601443 34 H 3.194574 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295130 8.312990 9.599298 10.021860 9.202090 37 H 8.338141 9.150194 10.519397 11.160754 10.513850 38 H 10.060636 10.644271 12.029937 12.855631 12.386492 39 H 8.159270 8.201716 9.487553 10.617617 10.592936 40 H 5.900328 6.136304 7.476980 8.482160 8.319585 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130628 5.424677 46 H 3.320376 3.653667 4.738859 5.444905 5.226987 47 H 4.006635 4.726722 5.642014 5.964144 5.410570 48 H 2.663787 3.188632 3.929214 4.240284 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937912 4.899512 0.000000 35 H 2.823116 7.116703 4.801458 3.496261 0.000000 36 H 7.842290 8.677265 8.559014 5.246698 5.201356 37 H 9.136171 8.297894 9.273514 5.652431 6.812387 38 H 11.039090 9.039978 10.892950 7.038723 8.940029 39 H 9.449519 7.313844 9.450638 5.027409 8.081430 40 H 7.127289 6.394595 7.532500 2.767100 5.623234 41 H 3.368335 5.285889 4.134753 3.165038 4.518034 42 H 3.389608 8.044767 4.798040 6.928784 6.055453 43 H 2.134963 8.059013 4.132741 6.554556 4.565498 44 H 2.791907 5.150434 2.706498 3.631942 2.574911 45 H 4.098061 4.579261 3.799996 2.544908 3.017899 46 H 4.248060 7.374728 6.209542 2.666758 3.061480 47 H 4.429976 8.567313 6.828813 3.905826 2.517678 48 H 3.069202 7.874698 5.717747 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310160 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297341 4.956761 4.300709 0.000000 40 H 4.757464 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816719 10.106709 7.357338 5.450505 42 H 11.084970 12.244099 13.927747 11.594667 9.501874 43 H 9.709106 11.156558 13.133674 11.554012 9.237522 44 H 6.037538 7.109345 9.066301 8.305713 6.107517 45 H 4.817813 5.517124 7.341651 6.676248 4.594678 46 H 5.810668 6.875698 8.450145 6.369322 4.032652 47 H 5.372543 6.960229 8.855910 7.529344 5.142445 48 H 6.701201 8.108443 9.920199 8.081974 5.695522 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492817 6.401562 6.062542 4.763050 4.394183 47 H 4.895078 6.879767 5.990998 4.921323 4.816772 48 H 3.550840 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437106764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2124 322. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000085 -0.000001166 -0.000000838 2 9 -0.000000060 -0.000000331 -0.000000231 3 9 0.000001030 0.000001383 0.000000601 4 8 0.000000279 0.000000368 0.000000132 5 7 -0.000000767 0.000000295 0.000000510 6 7 -0.000000783 0.000000403 0.000000814 7 7 -0.000001055 0.000000792 0.000001171 8 7 0.000000153 -0.000000410 -0.000000371 9 7 -0.000000269 0.000000112 0.000000178 10 6 -0.000000997 0.000000844 0.000001031 11 6 -0.000000733 0.000000576 0.000000778 12 6 -0.000000504 -0.000000113 0.000000147 13 6 0.000000097 0.000000068 0.000000014 14 6 0.000000323 -0.000000359 -0.000000410 15 6 0.000000890 -0.000000214 -0.000000590 16 6 0.000000037 -0.000000559 -0.000000529 17 6 -0.000000251 -0.000001094 -0.000000787 18 6 -0.000000144 -0.000000686 -0.000000432 19 6 -0.000000089 -0.000000105 0.000000198 20 6 -0.000000135 -0.000000511 -0.000000336 21 6 -0.000000452 -0.000000760 -0.000000419 22 6 -0.000000527 -0.000000580 -0.000000250 23 6 -0.000000239 -0.000000168 -0.000000084 24 6 0.000000111 0.000000071 -0.000000072 25 6 0.000000124 -0.000000088 -0.000000142 26 6 0.000000297 0.000000304 0.000000104 27 6 0.000000605 0.000000739 0.000000292 28 6 0.000000754 0.000000967 0.000000388 29 6 0.000000672 0.000000750 0.000000277 30 6 0.000000404 0.000000308 0.000000052 31 6 0.000000201 0.000000112 -0.000000032 32 1 -0.000001157 0.000000979 0.000001323 33 1 -0.000000746 0.000000440 0.000000703 34 1 0.000000177 0.000000192 0.000000095 35 1 0.000000180 -0.000000570 -0.000000537 36 1 -0.000000370 -0.000001403 -0.000000933 37 1 -0.000000648 -0.000001099 -0.000000560 38 1 -0.000000692 -0.000000822 -0.000000299 39 1 0.000000339 0.000000383 0.000000167 40 1 0.000000367 0.000000111 -0.000000096 41 1 0.000000668 0.000000910 0.000000411 42 1 0.000000816 0.000000930 0.000000354 43 1 0.000000310 0.000000131 -0.000000038 44 1 -0.000000619 -0.000000281 0.000000056 45 1 -0.000000632 -0.000000277 0.000000102 46 1 0.000001038 0.000000016 -0.000000470 47 1 0.000001033 -0.000000511 -0.000000888 48 1 0.000001050 -0.000000072 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 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 0.000000161 RMS 0.000000026 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 71 DE= 3.59D-11 DEPred=-1.05D-12 R=-3.41D+01 Trust test=-3.41D+01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00255 0.00320 0.00357 0.00765 Eigenvalues --- 0.00979 0.01067 0.01316 0.01427 0.01634 Eigenvalues --- 0.01806 0.01884 0.02031 0.02063 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02193 Eigenvalues --- 0.02204 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02261 0.02263 0.02283 0.02297 0.02372 Eigenvalues --- 0.02454 0.02493 0.02717 0.03212 0.04398 Eigenvalues --- 0.04757 0.04859 0.05120 0.05414 0.05541 Eigenvalues --- 0.05625 0.06006 0.06364 0.06594 0.07282 Eigenvalues --- 0.07637 0.08325 0.08498 0.09554 0.12645 Eigenvalues --- 0.15144 0.15529 0.15809 0.15925 0.15963 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16016 0.16057 0.16158 0.16720 0.18689 Eigenvalues --- 0.19104 0.19348 0.20790 0.21956 0.22136 Eigenvalues --- 0.22267 0.22990 0.23369 0.23582 0.23810 Eigenvalues --- 0.24134 0.24675 0.24759 0.24942 0.24996 Eigenvalues --- 0.25036 0.25241 0.25772 0.26026 0.26933 Eigenvalues --- 0.27322 0.29103 0.29335 0.30476 0.31490 Eigenvalues --- 0.31962 0.33772 0.34108 0.34407 0.34507 Eigenvalues --- 0.34560 0.34601 0.34718 0.34825 0.35346 Eigenvalues --- 0.35423 0.35455 0.35487 0.35496 0.35545 Eigenvalues --- 0.35670 0.35967 0.35990 0.36264 0.37137 Eigenvalues --- 0.39314 0.40521 0.41225 0.42382 0.42550 Eigenvalues --- 0.43078 0.43963 0.45534 0.45854 0.46605 Eigenvalues --- 0.46860 0.46932 0.47034 0.47324 0.47819 Eigenvalues --- 0.47901 0.48203 0.49264 0.52083 0.52441 Eigenvalues --- 0.53273 0.53919 0.54532 0.56293 0.59520 Eigenvalues --- 0.64043 0.67789 1.27022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.40198685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28668505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00000 0.00000 3.11795 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 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3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.067311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972140 6.683887 2 9 0 -2.022718 10.800285 2.799957 3 9 0 2.363360 9.401675 -0.057876 4 8 0 1.083668 8.433646 4.451399 5 7 0 1.115803 11.188033 5.100699 6 7 0 2.092485 10.915200 5.989034 7 7 0 2.736818 12.567186 4.584385 8 7 0 -0.483743 7.382292 6.488683 9 7 0 3.757609 4.217041 11.984185 10 6 0 3.038568 11.766992 5.638118 11 6 0 1.518613 12.169521 4.271784 12 6 0 -0.113287 10.433297 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333690 4.370285 15 6 0 -1.349782 7.107166 3.450945 16 6 0 -1.467937 7.888967 5.800947 17 6 0 -2.181500 7.280199 8.044547 18 6 0 -0.860941 7.037299 7.767575 19 6 0 2.977493 4.699684 11.271013 20 6 0 0.126035 6.446914 8.681543 21 6 0 -0.110910 6.377408 10.061342 22 6 0 0.818112 5.803919 10.912877 23 6 0 2.015370 5.291663 10.394971 24 6 0 2.267379 5.364773 9.019361 25 6 0 1.329201 5.937578 8.175650 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278448 9.746382 0.649447 29 6 0 0.303697 10.525244 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919922 10.436968 2.102815 32 1 0 3.979976 11.816127 6.168297 33 1 0 0.898776 12.558105 3.475569 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960732 4.132440 36 1 0 -2.731544 7.071925 8.950877 37 1 0 -1.022424 6.792061 10.479767 38 1 0 0.628987 5.756731 11.979930 39 1 0 3.195419 4.970054 8.619772 40 1 0 1.519397 5.989298 7.109471 41 1 0 1.954080 8.706425 2.404512 42 1 0 0.422939 10.848264 -0.982149 43 1 0 -1.610941 11.481369 0.373715 44 1 0 -0.936749 11.089835 4.817264 45 1 0 -0.268737 10.108206 6.135431 46 1 0 -0.459630 6.501014 3.633320 47 1 0 -2.235850 6.493275 3.632623 48 1 0 -1.352889 7.413211 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786256 0.000000 5 N 5.428732 3.910763 5.599854 2.830065 0.000000 6 N 5.889402 5.207525 6.239331 3.088712 1.348142 7 N 7.615168 5.381385 5.631209 4.453846 2.190054 8 N 2.554263 5.259070 7.418985 2.777165 4.355308 9 N 9.345455 12.692570 13.184672 9.037288 10.146736 10 C 7.175850 5.882711 6.204432 4.042417 2.078711 11 C 6.595890 4.072113 5.207737 3.765395 1.346356 12 C 4.081852 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714438 3.809955 5.600359 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318381 9.529201 4.990238 5.899967 18 C 2.541608 6.339323 8.787723 4.090026 5.314916 19 C 8.186564 11.574897 12.281270 8.002261 9.145345 20 C 3.981020 7.626404 9.492822 4.770564 6.023313 21 C 4.698409 8.714618 10.847432 6.093159 7.018185 22 C 6.072019 9.942508 11.648564 6.981166 7.928349 23 C 6.761970 10.214466 11.237229 6.787207 7.975320 24 C 6.292199 9.307562 9.934889 5.628981 7.112833 25 C 4.977260 7.986198 8.992241 4.490065 6.088361 26 C 5.254872 2.374472 3.622399 2.352801 3.023926 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681715 29 C 7.825728 3.615655 2.348484 4.938827 5.162394 30 C 6.908509 2.342898 3.605784 4.790581 4.731320 31 C 5.588271 1.354314 4.064524 3.680152 3.700754 32 H 7.951304 6.957728 6.870826 4.772579 3.120538 33 H 6.798859 3.475846 4.959162 4.242357 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180708 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227511 10.608647 6.054373 6.824097 37 H 4.422724 8.720432 11.371699 6.593303 7.268491 38 H 6.770982 10.804670 12.696552 8.003211 8.778375 39 H 7.117951 9.751450 9.779220 5.816467 7.441232 40 H 4.918266 7.366416 7.982947 3.637313 5.587925 41 H 6.558436 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131602 43 H 7.345501 2.553446 4.506269 5.759951 5.464938 44 H 4.159695 2.309263 6.124344 3.357273 2.074354 45 H 3.480433 3.831554 6.766400 2.732968 2.038050 46 H 4.210519 4.649890 5.477959 2.605013 5.157842 47 H 3.467494 4.391935 6.575052 3.931239 5.952275 48 H 4.608115 3.475542 4.880063 3.343431 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400913 6.393863 0.000000 9 N 9.142199 11.203748 7.629445 0.000000 10 C 1.320518 1.357098 5.688210 9.888951 0.000000 11 C 2.202635 1.319046 5.642839 11.302043 2.083065 12 C 2.424727 3.598270 3.370555 10.047379 3.463701 13 C 3.299930 4.399372 2.972980 10.018960 4.284464 14 C 4.596134 5.887070 2.477995 10.049375 5.713207 15 C 5.726449 6.913523 3.170737 10.356373 6.764268 16 C 4.676544 6.406694 1.303203 8.889421 5.947620 17 C 5.975392 8.007172 2.305106 7.757364 7.291867 18 C 5.188838 7.325041 1.377267 6.860369 6.489280 19 C 8.204582 10.327948 6.484383 1.161955 9.037703 20 C 5.575133 7.814130 2.460772 5.391485 6.785906 21 C 6.483070 8.741851 3.729972 4.830108 7.650604 22 C 7.210648 9.459018 4.874380 3.508066 8.265092 23 C 7.144396 9.338985 5.086785 2.591488 8.099659 24 C 6.326192 8.471371 4.247751 3.511162 7.281205 25 C 5.490046 7.670089 2.867023 4.833462 6.583546 26 C 4.052580 4.377411 4.430649 11.359818 4.677860 27 C 4.432766 4.465471 5.192092 11.536378 4.800254 28 C 5.526300 5.056434 6.541477 12.852865 5.662837 29 C 6.218784 5.539667 7.211679 13.937245 6.347828 30 C 5.954700 5.464543 6.689221 13.801452 6.255248 31 C 4.940243 4.905891 5.362568 12.578086 5.471469 32 H 2.099149 2.149024 6.299708 9.571839 1.081551 33 H 3.231344 2.146615 6.146483 12.253278 3.143435 34 H 3.187576 4.945548 1.946079 8.173041 4.307440 35 H 5.079535 6.140741 3.321554 10.945197 6.141514 36 H 6.842114 8.897591 3.348333 7.711059 8.143232 37 H 6.846139 9.068600 4.070295 5.634068 8.042585 38 H 8.040054 10.272261 5.833902 3.486967 9.063549 39 H 6.594088 8.614585 4.888421 3.493188 7.423828 40 H 5.084124 7.150300 2.517614 5.649188 6.152602 41 H 4.212677 4.502222 4.937283 10.732075 4.582510 42 H 7.168631 6.268575 8.285431 14.940514 7.177291 43 H 6.750386 6.149126 7.447539 14.710363 7.029470 44 H 3.252660 3.966345 4.092032 10.983490 4.115275 45 H 2.499608 4.181590 2.757103 9.226332 3.733251 46 H 5.616735 6.922446 2.988366 9.630087 6.632280 47 H 6.621222 7.907318 3.466599 10.528598 7.723574 48 H 6.082929 6.931983 4.178293 11.320459 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199309 4.781305 4.814826 3.912039 4.671496 18 C 6.650003 4.379666 4.270400 3.668768 4.344784 19 C 10.340019 8.969271 8.934652 8.918502 9.256065 20 C 7.357546 5.361035 5.284902 4.931625 5.474772 21 C 8.350024 6.404394 6.529785 6.143829 6.764962 22 C 9.225817 7.485379 7.597307 7.341605 7.879000 23 C 9.221992 7.678029 7.633458 7.540951 7.927156 24 C 8.330950 6.832297 6.601559 6.595640 6.864914 25 C 7.356165 5.632192 5.345043 5.233725 5.555873 26 C 3.298955 2.513351 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620878 3.664964 28 C 4.364700 4.718062 3.806380 4.768735 4.660627 29 C 4.694485 5.077069 4.349244 5.121834 5.100189 30 C 4.385031 4.390930 3.847890 4.419906 4.641344 31 C 3.694945 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614540 7.613450 33 H 1.081274 2.862498 3.565366 4.867868 5.896554 34 H 4.319619 2.641007 1.922198 2.495931 3.092942 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120544 5.739808 5.874171 4.948421 5.670957 37 H 8.597267 6.555456 6.819592 6.309411 7.043493 38 H 10.066322 8.347867 8.559964 8.273911 8.859052 39 H 8.576071 7.290314 6.944113 7.072395 7.207140 40 H 6.800561 5.141301 4.625547 4.606926 4.781907 41 H 3.958455 3.814230 2.720998 3.861318 3.816825 42 H 5.527209 6.124726 5.433032 6.173280 6.065532 43 H 5.046048 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230730 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037637 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711342 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718941 1.401057 26 C 3.860923 6.241453 5.756233 10.303391 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552614 12.926354 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845505 6.606870 11.496178 7.764935 32 H 6.725867 7.877737 6.987801 8.813991 7.070906 33 H 5.727963 7.630200 7.210910 11.262539 8.065107 34 H 2.456059 4.205523 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826286 2.740808 2.728040 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783465 6.917244 42 H 7.638275 10.049648 9.629615 13.945277 10.622946 43 H 6.510042 8.764532 8.659181 13.630703 9.868274 44 H 3.390480 5.145686 5.013295 9.889701 6.133423 45 H 2.544598 3.911650 3.527757 8.134145 4.477007 46 H 2.764362 4.799050 4.188164 8.566969 5.082370 47 H 2.690590 4.481883 4.391374 9.420240 5.574248 48 H 3.434104 5.704709 5.401273 10.236041 6.523405 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038592 9.082113 9.040805 7.933338 6.720658 27 C 8.709882 9.620521 9.380323 8.159980 7.072484 28 C 10.092774 11.004223 10.740709 9.499050 8.435242 29 C 10.848343 11.859504 11.722821 10.536148 9.391060 30 C 10.325764 11.436392 11.462143 10.369945 9.136587 31 C 8.970657 10.104607 10.190680 9.150117 7.885581 32 H 7.840332 8.285835 8.018297 7.258204 6.753770 33 H 9.088063 10.046844 10.095845 9.184265 8.130646 34 H 5.124155 6.015096 5.859973 4.742196 3.554222 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929712 4.249393 5.271426 5.282829 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061305 8.689753 7.417616 6.431409 42 H 11.926116 12.926454 12.761290 11.554256 10.430793 43 H 11.052178 12.215059 12.324291 11.278355 10.012404 44 H 7.098545 8.256933 8.569984 7.791045 6.554314 45 H 5.418168 6.521665 6.823483 6.103203 4.910197 46 H 6.438661 7.423645 7.301238 6.143049 4.914279 47 H 6.771797 7.924897 8.077506 7.111226 5.801507 48 H 7.828307 8.929710 8.929460 7.816212 6.535078 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483811 7.257118 7.265014 33 H 3.118538 3.594328 4.004610 4.031082 3.601444 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312988 9.599297 10.021857 9.202086 37 H 8.338116 9.150169 10.519374 11.160730 10.513825 38 H 10.060619 10.644254 12.029920 12.855615 12.386476 39 H 8.159297 8.201743 9.487580 10.617643 10.592961 40 H 5.900359 6.136336 7.477009 8.482187 8.319611 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653672 4.738864 5.444910 5.226992 47 H 4.006636 4.726723 5.642016 5.964145 5.410571 48 H 2.663787 3.188632 3.929215 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514539 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937919 4.899521 0.000000 35 H 2.823115 7.116704 4.801456 3.496261 0.000000 36 H 7.842285 8.677252 8.558995 5.246694 5.201356 37 H 9.136146 8.297832 9.273460 5.652407 6.812378 38 H 11.039073 9.039939 10.892917 7.038707 8.940024 39 H 9.449544 7.313957 9.450709 5.027437 8.081437 40 H 7.127317 6.394700 7.532572 2.767143 5.623241 41 H 3.368335 5.285885 4.134763 3.165038 4.518034 42 H 3.389608 8.044759 4.798045 6.928784 6.055452 43 H 2.134963 8.059007 4.132740 6.554556 4.565496 44 H 2.791908 5.150434 2.706495 3.631944 2.574911 45 H 4.098062 4.579262 3.799994 2.544910 3.017903 46 H 4.248064 7.374729 6.209550 2.666753 3.061480 47 H 4.429977 8.567315 6.828815 3.905823 2.517677 48 H 3.069205 7.874696 5.717752 3.760572 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310177 0.000000 38 H 4.711483 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816695 10.106691 7.357367 5.450539 42 H 11.084968 12.244075 13.927730 11.594692 9.501899 43 H 9.709101 11.156533 13.133658 11.554036 9.237546 44 H 6.037520 7.109300 9.066274 8.305756 6.107565 45 H 4.817796 5.517075 7.341622 6.676296 4.594734 46 H 5.810674 6.875702 8.450144 6.369295 4.032620 47 H 5.372557 6.960248 8.855920 7.529312 5.142407 48 H 6.701209 8.108446 9.920199 8.081955 5.695502 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550838 5.138577 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435063560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000014 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3504 3363. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1333 708. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000138 -0.000001155 -0.000000825 2 9 -0.000000048 -0.000000323 -0.000000222 3 9 0.000001031 0.000001374 0.000000604 4 8 0.000000294 0.000000384 0.000000129 5 7 -0.000000667 0.000000348 0.000000581 6 7 -0.000000843 0.000000434 0.000000778 7 7 -0.000001006 0.000000860 0.000001050 8 7 0.000000098 -0.000000372 -0.000000358 9 7 -0.000000198 0.000000085 0.000000234 10 6 -0.000001044 0.000000741 0.000001139 11 6 -0.000000854 0.000000496 0.000000738 12 6 -0.000000497 -0.000000052 0.000000156 13 6 0.000000067 0.000000016 0.000000008 14 6 0.000000352 -0.000000310 -0.000000451 15 6 0.000000870 -0.000000233 -0.000000609 16 6 0.000000120 -0.000000608 -0.000000496 17 6 -0.000000191 -0.000001135 -0.000000804 18 6 -0.000000124 -0.000000681 -0.000000420 19 6 -0.000000557 0.000000166 -0.000000210 20 6 -0.000000137 -0.000000495 -0.000000435 21 6 -0.000000385 -0.000000852 -0.000000288 22 6 -0.000000281 -0.000000720 -0.000000332 23 6 -0.000000090 -0.000000240 -0.000000015 24 6 0.000000092 0.000000068 0.000000272 25 6 0.000000220 -0.000000097 -0.000000088 26 6 0.000000319 0.000000292 0.000000103 27 6 0.000000589 0.000000737 0.000000311 28 6 0.000000737 0.000000982 0.000000359 29 6 0.000000692 0.000000733 0.000000292 30 6 0.000000398 0.000000316 0.000000057 31 6 0.000000200 0.000000103 -0.000000050 32 1 -0.000001128 0.000000985 0.000001327 33 1 -0.000000717 0.000000447 0.000000729 34 1 0.000000170 0.000000185 0.000000093 35 1 0.000000188 -0.000000562 -0.000000529 36 1 -0.000000416 -0.000001394 -0.000000920 37 1 -0.000000694 -0.000001139 -0.000000556 38 1 -0.000000735 -0.000000832 -0.000000397 39 1 0.000000263 0.000000471 0.000000163 40 1 0.000000383 0.000000138 -0.000000078 41 1 0.000000655 0.000000906 0.000000405 42 1 0.000000813 0.000000932 0.000000353 43 1 0.000000314 0.000000136 -0.000000038 44 1 -0.000000610 -0.000000295 0.000000087 45 1 -0.000000622 -0.000000282 0.000000056 46 1 0.000001039 0.000000024 -0.000000462 47 1 0.000001036 -0.000000510 -0.000000885 48 1 0.000001043 -0.000000072 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 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 0.000000424 RMS 0.000000054 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 72 DE= -2.36D-11 DEPred=-8.07D-12 R= 2.93D+00 Trust test= 2.93D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00180 0.00239 0.00321 0.00347 0.00768 Eigenvalues --- 0.00972 0.01096 0.01313 0.01462 0.01634 Eigenvalues --- 0.01806 0.01885 0.02036 0.02062 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02259 0.02265 0.02283 0.02299 0.02374 Eigenvalues --- 0.02452 0.02493 0.02717 0.03212 0.04393 Eigenvalues --- 0.04768 0.04780 0.05127 0.05435 0.05547 Eigenvalues --- 0.05626 0.06010 0.06388 0.06638 0.07336 Eigenvalues --- 0.07671 0.08352 0.08503 0.09568 0.12664 Eigenvalues --- 0.15280 0.15552 0.15824 0.15932 0.15979 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16022 0.16058 0.16164 0.16777 0.18711 Eigenvalues --- 0.19104 0.19393 0.20729 0.21930 0.22110 Eigenvalues --- 0.22245 0.22993 0.23404 0.23608 0.23838 Eigenvalues --- 0.24129 0.24681 0.24764 0.24943 0.24996 Eigenvalues --- 0.25046 0.25250 0.25792 0.26062 0.27001 Eigenvalues --- 0.27485 0.29114 0.29370 0.30491 0.31482 Eigenvalues --- 0.32061 0.33767 0.34164 0.34425 0.34513 Eigenvalues --- 0.34568 0.34684 0.34714 0.34830 0.35351 Eigenvalues --- 0.35423 0.35456 0.35490 0.35506 0.35545 Eigenvalues --- 0.35669 0.35965 0.35989 0.36279 0.37174 Eigenvalues --- 0.39286 0.40438 0.41037 0.42372 0.42594 Eigenvalues --- 0.43238 0.43986 0.45530 0.45961 0.46821 Eigenvalues --- 0.46898 0.46995 0.47231 0.47334 0.47882 Eigenvalues --- 0.47982 0.48212 0.49377 0.52065 0.52589 Eigenvalues --- 0.53337 0.53940 0.54531 0.56323 0.59568 Eigenvalues --- 0.64059 0.67886 1.27004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.92350262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32863 0.67137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 -0.00000 0.00000 -0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 0.00000 -0.00000 2.54424 R9 2.72560 0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 0.00000 2.49263 R13 2.46270 0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 -0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 0.00000 2.59078 R30 2.04174 0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 -0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.889323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972134 6.683885 2 9 0 -2.022715 10.800292 2.799960 3 9 0 2.363353 9.401665 -0.057880 4 8 0 1.083666 8.433643 4.451398 5 7 0 1.115810 11.188028 5.100698 6 7 0 2.092491 10.915193 5.989035 7 7 0 2.736833 12.567172 4.584381 8 7 0 -0.483745 7.382297 6.488686 9 7 0 3.757615 4.217057 11.984187 10 6 0 3.038578 11.766979 5.638116 11 6 0 1.518626 12.169512 4.271780 12 6 0 -0.113283 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348435 8.333695 4.370287 15 6 0 -1.349792 7.107172 3.450946 16 6 0 -1.467939 7.888969 5.800948 17 6 0 -2.181505 7.280191 8.044545 18 6 0 -0.860944 7.037298 7.767576 19 6 0 2.977498 4.699696 11.271015 20 6 0 0.126033 6.446915 8.681544 21 6 0 -0.110924 6.377381 10.061340 22 6 0 0.818099 5.803895 10.912875 23 6 0 2.015372 5.291671 10.394973 24 6 0 2.267394 5.364810 9.019367 25 6 0 1.329215 5.937611 8.175656 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172041 9.309951 1.960956 28 6 0 1.278443 9.746377 0.649444 29 6 0 0.303694 10.525242 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436970 2.102816 32 1 0 3.979986 11.816110 6.168295 33 1 0 0.898791 12.558097 3.475564 34 1 0 0.937435 8.020062 5.322183 35 1 0 -2.212722 8.960740 4.132445 36 1 0 -2.731550 7.071914 8.950873 37 1 0 -1.022452 6.792007 10.479762 38 1 0 0.628962 5.756684 11.979925 39 1 0 3.195446 4.970116 8.619780 40 1 0 1.519422 5.989352 7.109479 41 1 0 1.954074 8.706418 2.404508 42 1 0 0.422936 10.848261 -0.982151 43 1 0 -1.610940 11.481374 0.373717 44 1 0 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6.318386 9.529201 4.990240 5.899976 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574894 12.281268 8.002258 9.145335 20 C 3.981020 7.626404 9.492822 4.770564 6.023311 21 C 4.698408 8.714627 10.847440 6.093169 7.018203 22 C 6.072019 9.942514 11.648571 6.981173 7.928362 23 C 6.761971 10.214464 11.237227 6.787205 7.975311 24 C 6.292201 9.307552 9.934879 5.628969 7.112804 25 C 4.977261 7.986189 8.992231 4.490052 6.088332 26 C 5.254875 2.374472 3.622399 2.352801 3.023926 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681716 29 C 7.825730 3.615655 2.348484 4.938827 5.162395 30 C 6.908512 2.342898 3.605784 4.790581 4.731322 31 C 5.588275 1.354314 4.064524 3.680152 3.700755 32 H 7.951312 6.957729 6.870830 4.772578 3.120538 33 H 6.798871 3.475848 4.959156 4.242352 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180705 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227516 10.608648 6.054375 6.824107 37 H 4.422724 8.720449 11.371714 6.593321 7.268528 38 H 6.770981 10.804681 12.696564 8.003223 8.778399 39 H 7.117953 9.751435 9.779202 5.816447 7.441187 40 H 4.918269 7.366399 7.982928 3.637285 5.587875 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345505 2.553446 4.506269 5.759951 5.464939 44 H 4.159708 2.309263 6.124344 3.357273 2.074354 45 H 3.480445 3.831553 6.766400 2.732968 2.038050 46 H 4.210513 4.649888 5.477955 2.605013 5.157842 47 H 3.467483 4.391935 6.575051 3.931239 5.952275 48 H 4.608109 3.475540 4.880063 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400908 6.393858 0.000000 9 N 9.142184 11.203729 7.629444 0.000000 10 C 1.320518 1.357098 5.688204 9.888932 0.000000 11 C 2.202635 1.319046 5.642834 11.302028 2.083065 12 C 2.424727 3.598270 3.370553 10.047372 3.463700 13 C 3.299931 4.399371 2.972979 10.018956 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913521 3.170741 10.356379 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975399 8.007181 2.305106 7.757365 7.291875 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204569 10.327931 6.484383 1.161955 9.037686 20 C 5.575129 7.814126 2.460772 5.391485 6.785901 21 C 6.483089 8.741871 3.729975 4.830108 7.650624 22 C 7.210661 9.459032 4.874382 3.508066 8.265106 23 C 7.144385 9.338972 5.086785 2.591488 8.099646 24 C 6.326156 8.471333 4.247749 3.511162 7.281164 25 C 5.490011 7.670053 2.867021 4.833461 6.583507 26 C 4.052582 4.377410 4.430648 11.359815 4.677861 27 C 4.432770 4.465470 5.192092 11.536375 4.800256 28 C 5.526303 5.056433 6.541477 12.852863 5.662840 29 C 6.218787 5.539668 7.211679 13.937242 6.347831 30 C 5.954703 5.464544 6.689221 13.801449 6.255251 31 C 4.940245 4.905892 5.362567 12.578083 5.471470 32 H 2.099149 2.149025 6.299702 9.571817 1.081551 33 H 3.231344 2.146615 6.146479 12.253265 3.143435 34 H 3.187573 4.945543 1.946079 8.173039 4.307436 35 H 5.079534 6.140740 3.321553 10.945196 6.141513 36 H 6.842123 8.897603 3.348333 7.711062 8.143242 37 H 6.846179 9.068642 4.070300 5.634067 8.042628 38 H 8.040080 10.272289 5.833905 3.486967 9.063577 39 H 6.594033 8.614524 4.888418 3.493189 7.423765 40 H 5.084065 7.150240 2.517609 5.649187 6.152538 41 H 4.212680 4.502219 4.937282 10.732072 4.582511 42 H 7.168634 6.268576 8.285431 14.940511 7.177295 43 H 6.750389 6.149128 7.447539 14.710360 7.029472 44 H 3.252660 3.966346 4.092031 10.983483 4.115275 45 H 2.499607 4.181590 2.757100 9.226326 3.733251 46 H 5.616736 6.922442 2.988371 9.630096 6.632278 47 H 6.621222 7.907316 3.466603 10.528606 7.723573 48 H 6.082931 6.931982 4.178297 11.320466 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199318 4.781314 4.814830 3.912039 4.671492 18 C 6.650004 4.379668 4.270401 3.668769 4.344785 19 C 10.340007 8.969265 8.934649 8.918502 9.256071 20 C 7.357543 5.361034 5.284903 4.931626 5.474775 21 C 8.350043 6.404410 6.529795 6.143833 6.764961 22 C 9.225830 7.485390 7.597314 7.341608 7.879001 23 C 9.221982 7.678024 7.633456 7.540952 7.927161 24 C 8.330918 6.832277 6.601548 6.595638 6.864924 25 C 7.356134 5.632172 5.345031 5.233723 5.555883 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100187 30 C 4.385031 4.390930 3.847890 4.419906 4.641343 31 C 3.694945 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319614 2.641006 1.922197 2.495931 3.092944 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120555 5.739818 5.874175 4.948421 5.670952 37 H 8.597306 6.555487 6.819610 6.309418 7.043489 38 H 10.066348 8.347886 8.559976 8.273915 8.859050 39 H 8.576021 7.290282 6.944095 7.072391 7.207153 40 H 6.800509 5.141264 4.625524 4.606921 4.781922 41 H 3.958452 3.814231 2.720998 3.861318 3.816824 42 H 5.527208 6.124726 5.433032 6.173280 6.065530 43 H 5.046049 5.072062 4.696866 5.094051 5.354547 44 H 2.737166 1.091734 2.187177 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037633 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429535 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760966 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552615 12.926352 9.551940 30 C 5.866608 8.207757 7.960501 12.739921 9.094976 31 C 4.524247 6.845508 6.606872 11.496176 7.764935 32 H 6.725866 7.877744 6.987800 8.813971 7.070900 33 H 5.727965 7.630209 7.210912 11.262528 8.065105 34 H 2.456059 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603310 2.937507 37 H 4.826291 2.740804 2.728040 4.582952 2.161410 38 H 6.864647 5.070208 4.647975 2.671216 3.407150 39 H 6.181641 5.880386 4.631824 2.673887 3.406765 40 H 3.774271 4.029574 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764535 8.659183 13.630701 9.868274 44 H 3.390482 5.145696 5.013299 9.889696 6.133424 45 H 2.544600 3.911660 3.527760 8.134139 4.477007 46 H 2.764363 4.799047 4.188166 8.566977 5.082375 47 H 2.690589 4.481875 4.391374 9.420246 5.574250 48 H 3.434104 5.704705 5.401274 10.236047 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038601 9.082120 9.040804 7.933327 6.720648 27 C 8.709891 9.620528 9.380322 8.159970 7.072473 28 C 10.092782 11.004230 10.740708 9.499040 8.435232 29 C 10.848352 11.859511 11.722819 10.536139 9.391050 30 C 10.325772 11.436399 11.462141 10.369935 9.136577 31 C 8.970666 10.104614 10.190678 9.150107 7.885571 32 H 7.840353 8.285849 8.018281 7.258158 6.753728 33 H 9.088081 10.046857 10.095837 9.184236 8.130618 34 H 5.124164 6.015103 5.859971 4.742185 3.554208 35 H 6.800228 8.070054 8.399888 7.542159 6.167024 36 H 2.929709 4.249392 5.271429 5.282835 4.286889 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265331 9.061312 8.689751 7.417605 6.431398 42 H 11.926125 12.926461 12.761289 11.554247 10.430783 43 H 11.052186 12.215065 12.324290 11.278346 10.012395 44 H 7.098560 8.256944 8.569980 7.791027 6.554296 45 H 5.418185 6.521677 6.823478 6.103183 4.910176 46 H 6.438661 7.423648 7.301246 6.143062 4.914292 47 H 6.771791 7.924894 8.077511 7.111240 5.801522 48 H 7.828308 8.929712 8.929466 7.816221 6.535086 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483814 7.257122 7.265017 33 H 3.118535 3.594323 4.004605 4.031078 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202088 37 H 8.338133 9.150186 10.519390 11.160747 10.513843 38 H 10.060631 10.644265 12.029932 12.855626 12.386487 39 H 8.159279 8.201725 9.487562 10.617626 10.592944 40 H 5.900338 6.136314 7.476989 8.482169 8.319593 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711455 6.130629 5.424678 46 H 3.320377 3.653669 4.738861 5.444907 5.226989 47 H 4.006636 4.726722 5.642015 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937915 4.899516 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842288 8.677262 8.559006 5.246697 5.201356 37 H 9.136164 8.297877 9.273498 5.652424 6.812385 38 H 11.039085 9.039969 10.892941 7.038718 8.940027 39 H 9.449528 7.313886 9.450663 5.027418 8.081432 40 H 7.127298 6.394632 7.532525 2.767114 5.623236 41 H 3.368335 5.285887 4.134757 3.165038 4.518034 42 H 3.389608 8.044763 4.798041 6.928784 6.055453 43 H 2.134963 8.059009 4.132740 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799995 2.544908 3.017901 46 H 4.248061 7.374729 6.209545 2.666756 3.061480 47 H 4.429976 8.567314 6.828813 3.905825 2.517678 48 H 3.069203 7.874697 5.717749 3.760575 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310166 0.000000 38 H 4.711479 2.459584 0.000000 39 H 6.297338 4.956762 4.300709 0.000000 40 H 4.757461 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816711 10.106703 7.357348 5.450516 42 H 11.084969 12.244092 13.927742 11.594675 9.501882 43 H 9.709104 11.156550 13.133670 11.554020 9.237530 44 H 6.037531 7.109331 9.066293 8.305728 6.107533 45 H 4.817806 5.517109 7.341642 6.676265 4.594696 46 H 5.810670 6.875699 8.450144 6.369312 4.032641 47 H 5.372548 6.960235 8.855912 7.529332 5.142432 48 H 6.701204 8.108444 9.920199 8.081966 5.695515 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492819 6.401564 6.062544 4.763050 4.394182 47 H 4.895078 6.879768 5.990999 4.921322 4.816773 48 H 3.550839 5.138576 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436041549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000011 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2219 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1365 732. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000061 -0.000001160 -0.000000869 2 9 -0.000000040 -0.000000336 -0.000000237 3 9 0.000001036 0.000001381 0.000000598 4 8 0.000000272 0.000000371 0.000000143 5 7 -0.000000806 0.000000345 0.000000441 6 7 -0.000000757 0.000000375 0.000000880 7 7 -0.000001128 0.000000775 0.000001126 8 7 0.000000125 -0.000000397 -0.000000370 9 7 -0.000000216 0.000000082 0.000000223 10 6 -0.000000979 0.000000857 0.000001028 11 6 -0.000000667 0.000000609 0.000000780 12 6 -0.000000549 -0.000000144 0.000000146 13 6 0.000000104 0.000000072 0.000000005 14 6 0.000000317 -0.000000347 -0.000000393 15 6 0.000000889 -0.000000226 -0.000000602 16 6 0.000000006 -0.000000545 -0.000000564 17 6 -0.000000195 -0.000001110 -0.000000797 18 6 -0.000000132 -0.000000715 -0.000000351 19 6 -0.000000203 -0.000000037 0.000000103 20 6 -0.000000118 -0.000000508 -0.000000400 21 6 -0.000000439 -0.000000768 -0.000000429 22 6 -0.000000499 -0.000000600 -0.000000242 23 6 -0.000000200 -0.000000185 -0.000000098 24 6 0.000000089 0.000000083 -0.000000054 25 6 0.000000126 -0.000000093 -0.000000090 26 6 0.000000299 0.000000308 0.000000090 27 6 0.000000583 0.000000743 0.000000314 28 6 0.000000765 0.000000957 0.000000388 29 6 0.000000668 0.000000754 0.000000274 30 6 0.000000389 0.000000311 0.000000069 31 6 0.000000207 0.000000100 -0.000000019 32 1 -0.000001155 0.000000975 0.000001327 33 1 -0.000000727 0.000000420 0.000000740 34 1 0.000000184 0.000000193 0.000000086 35 1 0.000000190 -0.000000577 -0.000000533 36 1 -0.000000387 -0.000001403 -0.000000917 37 1 -0.000000661 -0.000001099 -0.000000553 38 1 -0.000000697 -0.000000820 -0.000000305 39 1 0.000000318 0.000000397 0.000000175 40 1 0.000000368 0.000000112 -0.000000082 41 1 0.000000663 0.000000912 0.000000406 42 1 0.000000817 0.000000932 0.000000347 43 1 0.000000312 0.000000132 -0.000000040 44 1 -0.000000602 -0.000000286 0.000000069 45 1 -0.000000623 -0.000000275 0.000000096 46 1 0.000001033 0.000000019 -0.000000470 47 1 0.000001037 -0.000000508 -0.000000888 48 1 0.000001048 -0.000000073 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 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 0.000000134 RMS 0.000000023 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 73 DE= -2.27D-11 DEPred=-1.89D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00223 0.00258 0.00320 0.00358 0.00767 Eigenvalues --- 0.00979 0.01068 0.01324 0.01428 0.01635 Eigenvalues --- 0.01806 0.01885 0.02031 0.02063 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02193 Eigenvalues --- 0.02204 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02261 0.02263 0.02285 0.02297 0.02372 Eigenvalues --- 0.02461 0.02493 0.02718 0.03211 0.04400 Eigenvalues --- 0.04758 0.04864 0.05112 0.05405 0.05541 Eigenvalues --- 0.05625 0.06008 0.06364 0.06598 0.07295 Eigenvalues --- 0.07650 0.08325 0.08480 0.09560 0.12636 Eigenvalues --- 0.14978 0.15531 0.15797 0.15924 0.15964 Eigenvalues --- 0.15997 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16149 0.16707 0.18649 Eigenvalues --- 0.19096 0.19367 0.20852 0.21956 0.22153 Eigenvalues --- 0.22264 0.22999 0.23366 0.23588 0.23820 Eigenvalues --- 0.24136 0.24678 0.24776 0.24940 0.24999 Eigenvalues --- 0.25043 0.25242 0.25770 0.26047 0.26995 Eigenvalues --- 0.27313 0.29104 0.29326 0.30484 0.31516 Eigenvalues --- 0.32020 0.33773 0.34152 0.34401 0.34508 Eigenvalues --- 0.34562 0.34616 0.34718 0.34826 0.35350 Eigenvalues --- 0.35423 0.35455 0.35471 0.35497 0.35546 Eigenvalues --- 0.35670 0.35963 0.35985 0.36280 0.37107 Eigenvalues --- 0.39227 0.40548 0.41197 0.42408 0.42539 Eigenvalues --- 0.43092 0.43950 0.45538 0.45874 0.46656 Eigenvalues --- 0.46869 0.46940 0.47005 0.47338 0.47831 Eigenvalues --- 0.47906 0.48198 0.49177 0.52086 0.52625 Eigenvalues --- 0.53231 0.53912 0.54534 0.56305 0.59505 Eigenvalues --- 0.64016 0.67821 1.26974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.16850131D-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= 2.23217658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 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2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 -0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 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-0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.211453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972142 6.683887 2 9 0 -2.022717 10.800285 2.799957 3 9 0 2.363361 9.401675 -0.057875 4 8 0 1.083669 8.433646 4.451400 5 7 0 1.115802 11.188034 5.100698 6 7 0 2.092486 10.915202 5.989032 7 7 0 2.736815 12.567190 4.584382 8 7 0 -0.483743 7.382292 6.488683 9 7 0 3.757607 4.217038 11.984185 10 6 0 3.038567 11.766996 5.638115 11 6 0 1.518610 12.169523 4.271782 12 6 0 -0.113287 10.433297 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348431 8.333690 4.370285 15 6 0 -1.349781 7.107166 3.450945 16 6 0 -1.467936 7.888966 5.800947 17 6 0 -2.181499 7.280200 8.044547 18 6 0 -0.860941 7.037300 7.767576 19 6 0 2.977492 4.699681 11.271013 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110909 6.377409 10.061343 22 6 0 0.818112 5.803920 10.912878 23 6 0 2.015369 5.291661 10.394972 24 6 0 2.267377 5.364770 9.019361 25 6 0 1.329200 5.937576 8.175650 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278448 9.746383 0.649447 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102816 32 1 0 3.979976 11.816132 6.168292 33 1 0 0.898772 12.558106 3.475569 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212720 8.960732 4.132440 36 1 0 -2.731544 7.071927 8.950877 37 1 0 -1.022423 6.792063 10.479767 38 1 0 0.628987 5.756732 11.979931 39 1 0 3.195416 4.970049 8.619772 40 1 0 1.519395 5.989294 7.109471 41 1 0 1.954080 8.706425 2.404512 42 1 0 0.422940 10.848264 -0.982149 43 1 0 -1.610940 11.481368 0.373716 44 1 0 -0.936750 11.089834 4.817265 45 1 0 -0.268735 10.108205 6.135431 46 1 0 -0.459629 6.501013 3.633321 47 1 0 -2.235849 6.493274 3.632623 48 1 0 -1.352887 7.413210 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895326 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428731 3.910762 5.599853 2.830066 0.000000 6 N 5.889402 5.207523 6.239329 3.088713 1.348142 7 N 7.615167 5.381382 5.631208 4.453848 2.190054 8 N 2.554263 5.259070 7.418985 2.777166 4.355310 9 N 9.345455 12.692570 13.184673 9.037289 10.146740 10 C 7.175850 5.882709 6.204430 4.042418 2.078711 11 C 6.595889 4.072110 5.207737 3.765397 1.346356 12 C 4.081851 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714439 3.809955 5.600359 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318381 9.529201 4.990238 5.899967 18 C 2.541608 6.339323 8.787723 4.090027 5.314918 19 C 8.186564 11.574897 12.281271 8.002261 9.145349 20 C 3.981020 7.626404 9.492823 4.770565 6.023315 21 C 4.698409 8.714618 10.847432 6.093159 7.018186 22 C 6.072019 9.942507 11.648565 6.981166 7.928351 23 C 6.761970 10.214466 11.237230 6.787207 7.975323 24 C 6.292199 9.307562 9.934890 5.628982 7.112838 25 C 4.977259 7.986199 8.992242 4.490066 6.088365 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825728 3.615655 2.348484 4.938827 5.162392 30 C 6.908508 2.342898 3.605784 4.790581 4.731319 31 C 5.588270 1.354314 4.064524 3.680152 3.700752 32 H 7.951305 6.957726 6.870823 4.772580 3.120538 33 H 6.798856 3.475843 4.959164 4.242358 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180709 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227510 10.608648 6.054373 6.824097 37 H 4.422724 8.720431 11.371698 6.593302 7.268491 38 H 6.770982 10.804669 12.696552 8.003211 8.778376 39 H 7.117951 9.751451 9.779222 5.816468 7.441238 40 H 4.918266 7.366417 7.982949 3.637315 5.587930 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345500 2.553446 4.506269 5.759951 5.464936 44 H 4.159692 2.309263 6.124345 3.357273 2.074354 45 H 3.480433 3.831555 6.766399 2.732967 2.038050 46 H 4.210520 4.649890 5.477960 2.605012 5.157843 47 H 3.467495 4.391936 6.575052 3.931239 5.952275 48 H 4.608116 3.475542 4.880063 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393866 0.000000 9 N 9.142204 11.203755 7.629444 0.000000 10 C 1.320518 1.357098 5.688213 9.888959 0.000000 11 C 2.202635 1.319045 5.642840 11.302048 2.083065 12 C 2.424727 3.598270 3.370555 10.047380 3.463701 13 C 3.299930 4.399372 2.972981 10.018960 4.284464 14 C 4.596135 5.887070 2.477994 10.049375 5.713207 15 C 5.726450 6.913523 3.170736 10.356372 6.764268 16 C 4.676546 6.406694 1.303203 8.889421 5.947621 17 C 5.975394 8.007173 2.305106 7.757364 7.291869 18 C 5.188841 7.325043 1.377267 6.860368 6.489283 19 C 8.204588 10.327954 6.484383 1.161955 9.037711 20 C 5.575137 7.814134 2.460772 5.391484 6.785911 21 C 6.483072 8.741854 3.729972 4.830108 7.650608 22 C 7.210651 9.459022 4.874380 3.508066 8.265097 23 C 7.144401 9.338991 5.086785 2.591488 8.099666 24 C 6.326198 8.471379 4.247751 3.511162 7.281213 25 C 5.490052 7.670096 2.867024 4.833461 6.583553 26 C 4.052579 4.377410 4.430649 11.359818 4.677859 27 C 4.432765 4.465471 5.192092 11.536378 4.800253 28 C 5.526298 5.056432 6.541477 12.852866 5.662835 29 C 6.218782 5.539664 7.211680 13.937246 6.347825 30 C 5.954699 5.464539 6.689221 13.801452 6.255245 31 C 4.940241 4.905888 5.362568 12.578087 5.471467 32 H 2.099149 2.149025 6.299712 9.571849 1.081551 33 H 3.231344 2.146615 6.146484 12.253282 3.143435 34 H 3.187578 4.945550 1.946080 8.173042 4.307443 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842116 8.897592 3.348333 7.711059 8.143234 37 H 6.846140 9.068601 4.070295 5.634068 8.042587 38 H 8.040056 10.272264 5.833902 3.486967 9.063552 39 H 6.594095 8.614593 4.888421 3.493188 7.423838 40 H 5.084131 7.150307 2.517615 5.649188 6.152611 41 H 4.212676 4.502223 4.937283 10.732076 4.582509 42 H 7.168628 6.268572 8.285431 14.940515 7.177288 43 H 6.750384 6.149122 7.447539 14.710364 7.029467 44 H 3.252660 3.966345 4.092031 10.983490 4.115275 45 H 2.499608 4.181590 2.757103 9.226332 3.733251 46 H 5.616736 6.922447 2.988365 9.630086 6.632281 47 H 6.621223 7.907318 3.466599 10.528597 7.723575 48 H 6.082929 6.931983 4.178293 11.320458 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199308 4.781304 4.814826 3.912039 4.671496 18 C 6.650004 4.379665 4.270400 3.668768 4.344784 19 C 10.340024 8.969272 8.934652 8.918502 9.256064 20 C 7.357549 5.361035 5.284903 4.931625 5.474771 21 C 8.350026 6.404394 6.529785 6.143829 6.764962 22 C 9.225820 7.485378 7.597307 7.341605 7.879000 23 C 9.221996 7.678029 7.633458 7.540951 7.927155 24 C 8.330956 6.832298 6.601560 6.595640 6.864913 25 C 7.356169 5.632193 5.345044 5.233725 5.555872 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620878 3.664964 28 C 4.364699 4.718062 3.806380 4.768735 4.660627 29 C 4.694483 5.077069 4.349244 5.121834 5.100189 30 C 4.385029 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319621 2.641007 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120543 5.739807 5.874171 4.948421 5.670958 37 H 8.597267 6.555455 6.819591 6.309411 7.043493 38 H 10.066323 8.347866 8.559964 8.273911 8.859051 39 H 8.576078 7.290316 6.944115 7.072395 7.207139 40 H 6.800567 5.141303 4.625549 4.606926 4.781905 41 H 3.958457 3.814230 2.720998 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065532 43 H 5.046045 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037637 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772713 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544733 7.379527 28 C 6.126220 8.528822 7.910997 11.881650 8.759517 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866608 8.207753 7.960500 12.739924 9.094976 31 C 4.524246 6.845505 6.606870 11.496179 7.764935 32 H 6.725869 7.877740 6.987805 8.814000 7.070912 33 H 5.727963 7.630198 7.210910 11.262543 8.065108 34 H 2.456059 4.205524 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937506 37 H 4.826286 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783466 6.917245 42 H 7.638275 10.049648 9.629615 13.945278 10.622947 43 H 6.510042 8.764531 8.659181 13.630704 9.868274 44 H 3.390478 5.145683 5.013294 9.889701 6.133422 45 H 2.544599 3.911649 3.527756 8.134145 4.477007 46 H 2.764362 4.799051 4.188164 8.566967 5.082369 47 H 2.690590 4.481884 4.391374 9.420239 5.574248 48 H 3.434104 5.704709 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038592 9.082113 9.040806 7.933339 6.720659 27 C 8.709882 9.620521 9.380324 8.159982 7.072485 28 C 10.092774 11.004223 10.740710 9.499051 8.435243 29 C 10.848343 11.859504 11.722821 10.536150 9.391061 30 C 10.325763 11.436392 11.462143 10.369946 9.136588 31 C 8.970656 10.104607 10.190680 9.150118 7.885582 32 H 7.840337 8.285841 8.018305 7.258213 6.753778 33 H 9.088063 10.046846 10.095848 9.184269 8.130649 34 H 5.124155 6.015096 5.859973 4.742198 3.554223 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929713 4.249393 5.271426 5.282829 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061305 8.689754 7.417617 6.431411 42 H 11.926116 12.926455 12.761291 11.554257 10.430794 43 H 11.052177 12.215059 12.324292 11.278356 10.012405 44 H 7.098543 8.256931 8.569983 7.791046 6.554315 45 H 5.418167 6.521664 6.823482 6.103204 4.910198 46 H 6.438660 7.423645 7.301237 6.143048 4.914278 47 H 6.771797 7.924897 8.077505 7.111224 5.801506 48 H 7.828307 8.929710 8.929459 7.816211 6.535077 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645090 6.483808 7.257115 7.265011 33 H 3.118538 3.594329 4.004611 4.031081 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312987 9.599297 10.021857 9.202085 37 H 8.338115 9.150169 10.519373 11.160729 10.513825 38 H 10.060619 10.644254 12.029920 12.855614 12.386475 39 H 8.159299 8.201745 9.487582 10.617644 10.592962 40 H 5.900361 6.136337 7.477010 8.482188 8.319612 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653672 4.738865 5.444911 5.226992 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663787 3.188631 3.929215 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937922 4.899522 0.000000 35 H 2.823114 7.116704 4.801454 3.496261 0.000000 36 H 7.842284 8.677255 8.558993 5.246695 5.201356 37 H 9.136146 8.297835 9.273459 5.652407 6.812378 38 H 11.039073 9.039944 10.892917 7.038707 8.940024 39 H 9.449546 7.313968 9.450715 5.027438 8.081437 40 H 7.127318 6.394710 7.532577 2.767145 5.623241 41 H 3.368335 5.285884 4.134765 3.165038 4.518034 42 H 3.389608 8.044755 4.798044 6.928784 6.055452 43 H 2.134963 8.059003 4.132737 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631943 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017904 46 H 4.248064 7.374731 6.209550 2.666752 3.061480 47 H 4.429977 8.567316 6.828814 3.905823 2.517677 48 H 3.069206 7.874695 5.717751 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310178 0.000000 38 H 4.711483 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816695 10.106691 7.357369 5.450541 42 H 11.084967 12.244075 13.927730 11.594693 9.501901 43 H 9.709100 11.156533 13.133658 11.554037 9.237548 44 H 6.037517 7.109297 9.066272 8.305758 6.107566 45 H 4.817795 5.517073 7.341621 6.676297 4.594736 46 H 5.810675 6.875702 8.450144 6.369293 4.032618 47 H 5.372558 6.960249 8.855920 7.529310 5.142405 48 H 6.701209 8.108446 9.920198 8.081953 5.695501 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062548 4.763050 4.394181 47 H 4.895079 6.879769 5.990999 4.921320 4.816774 48 H 3.550838 5.138577 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434670042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000010 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3101 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000240 -0.000001139 -0.000000813 2 9 -0.000000068 -0.000000318 -0.000000216 3 9 0.000001022 0.000001376 0.000000606 4 8 0.000000288 0.000000377 0.000000164 5 7 -0.000000584 0.000000262 0.000000706 6 7 -0.000000934 0.000000537 0.000000601 7 7 -0.000000858 0.000000961 0.000001050 8 7 0.000000042 -0.000000393 -0.000000283 9 7 -0.000000263 0.000000124 0.000000177 10 6 -0.000001068 0.000000633 0.000001232 11 6 -0.000001016 0.000000367 0.000000782 12 6 -0.000000411 0.000000011 0.000000170 13 6 0.000000082 0.000000026 0.000000023 14 6 0.000000351 -0.000000312 -0.000000483 15 6 0.000000871 -0.000000233 -0.000000603 16 6 0.000000245 -0.000000669 -0.000000401 17 6 -0.000000161 -0.000001153 -0.000000759 18 6 -0.000000057 -0.000000642 -0.000000599 19 6 -0.000000174 -0.000000068 0.000000130 20 6 -0.000000175 -0.000000495 -0.000000382 21 6 -0.000000423 -0.000000813 -0.000000404 22 6 -0.000000550 -0.000000596 -0.000000266 23 6 -0.000000182 -0.000000191 -0.000000065 24 6 0.000000125 0.000000091 -0.000000015 25 6 0.000000103 -0.000000034 -0.000000154 26 6 0.000000326 0.000000277 0.000000096 27 6 0.000000584 0.000000734 0.000000321 28 6 0.000000754 0.000000974 0.000000363 29 6 0.000000694 0.000000733 0.000000281 30 6 0.000000391 0.000000317 0.000000063 31 6 0.000000216 0.000000101 -0.000000055 32 1 -0.000001110 0.000001004 0.000001318 33 1 -0.000000735 0.000000485 0.000000670 34 1 0.000000169 0.000000200 0.000000058 35 1 0.000000167 -0.000000553 -0.000000537 36 1 -0.000000415 -0.000001388 -0.000000934 37 1 -0.000000657 -0.000001150 -0.000000554 38 1 -0.000000710 -0.000000849 -0.000000321 39 1 0.000000342 0.000000427 0.000000168 40 1 0.000000392 0.000000127 -0.000000041 41 1 0.000000652 0.000000912 0.000000405 42 1 0.000000814 0.000000933 0.000000348 43 1 0.000000307 0.000000139 -0.000000040 44 1 -0.000000628 -0.000000295 0.000000077 45 1 -0.000000630 -0.000000283 0.000000024 46 1 0.000001037 0.000000030 -0.000000462 47 1 0.000001032 -0.000000512 -0.000000884 48 1 0.000001044 -0.000000073 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 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 0.000000160 RMS 0.000000041 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 74 DE= 4.05D-11 DEPred=-4.21D-12 R=-9.61D+00 Trust test=-9.61D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00239 0.00322 0.00347 0.00767 Eigenvalues --- 0.00973 0.01091 0.01314 0.01457 0.01634 Eigenvalues --- 0.01806 0.01886 0.02035 0.02062 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02205 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02260 0.02264 0.02285 0.02299 0.02374 Eigenvalues --- 0.02452 0.02493 0.02717 0.03211 0.04387 Eigenvalues --- 0.04764 0.04792 0.05125 0.05422 0.05547 Eigenvalues --- 0.05625 0.06009 0.06392 0.06631 0.07324 Eigenvalues --- 0.07683 0.08346 0.08499 0.09559 0.12661 Eigenvalues --- 0.15256 0.15547 0.15825 0.15929 0.15980 Eigenvalues --- 0.15998 0.16003 0.16004 0.16012 0.16014 Eigenvalues --- 0.16020 0.16060 0.16164 0.16797 0.18694 Eigenvalues --- 0.19109 0.19382 0.20743 0.21933 0.22111 Eigenvalues --- 0.22246 0.22986 0.23409 0.23588 0.23824 Eigenvalues --- 0.24136 0.24683 0.24768 0.24941 0.24996 Eigenvalues --- 0.25049 0.25250 0.25795 0.26092 0.27020 Eigenvalues --- 0.27476 0.29127 0.29360 0.30496 0.31483 Eigenvalues --- 0.32055 0.33781 0.34141 0.34426 0.34513 Eigenvalues --- 0.34571 0.34670 0.34715 0.34831 0.35347 Eigenvalues --- 0.35423 0.35455 0.35484 0.35497 0.35545 Eigenvalues --- 0.35670 0.35968 0.35988 0.36272 0.37145 Eigenvalues --- 0.39237 0.40532 0.41291 0.42476 0.42556 Eigenvalues --- 0.43118 0.43987 0.45531 0.45909 0.46594 Eigenvalues --- 0.46859 0.46954 0.47040 0.47349 0.47896 Eigenvalues --- 0.47963 0.48209 0.49279 0.52062 0.52503 Eigenvalues --- 0.53367 0.53932 0.54540 0.56322 0.59590 Eigenvalues --- 0.64076 0.67873 1.27009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.04429121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94239347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54425 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24681 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 -0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D2 3.11795 -0.00000 0.00000 -0.00001 -0.00001 3.11794 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D4 -3.11004 0.00000 0.00000 -0.00001 -0.00001 -3.11005 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00001 -0.00001 -0.88148 D7 -2.97792 0.00000 0.00000 -0.00001 -0.00001 -2.97792 D8 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 0.00000 0.00000 -0.00001 -0.00001 -1.58683 D15 2.55026 0.00000 0.00000 -0.00002 -0.00002 2.55025 D16 0.50799 -0.00000 0.00000 -0.00002 -0.00002 0.50797 D17 1.50695 -0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00001 -0.00001 -0.63917 D19 -2.68143 -0.00000 0.00000 -0.00002 -0.00002 -2.68144 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00701 D27 -3.12471 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01282 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.404945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961305 7.972113 6.683881 2 9 0 -2.022708 10.800311 2.799970 3 9 0 2.363329 9.401639 -0.057896 4 8 0 1.083659 8.433634 4.451392 5 7 0 1.115833 11.188015 5.100694 6 7 0 2.092506 10.915175 5.989037 7 7 0 2.736874 12.567136 4.584374 8 7 0 -0.483747 7.382310 6.488692 9 7 0 3.757631 4.217100 11.984195 10 6 0 3.038605 11.766948 5.638117 11 6 0 1.518663 12.169488 4.271771 12 6 0 -0.113269 10.433300 5.104930 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348442 8.333706 4.370292 15 6 0 -1.349817 7.107186 3.450945 16 6 0 -1.467944 7.888974 5.800952 17 6 0 -2.181516 7.280166 8.044538 18 6 0 -0.860951 7.037294 7.767577 19 6 0 2.977508 4.699730 11.271023 20 6 0 0.126029 6.446918 8.681547 21 6 0 -0.110963 6.377312 10.061333 22 6 0 0.818064 5.803837 10.912869 23 6 0 2.015378 5.291694 10.394979 24 6 0 2.267434 5.364903 9.019383 25 6 0 1.329250 5.937694 8.175670 26 6 0 0.054289 9.652224 2.721910 27 6 0 1.172028 9.309939 1.960947 28 6 0 1.278427 9.746362 0.649434 29 6 0 0.303682 10.525238 0.045845 30 6 0 -0.815984 10.874540 0.793113 31 6 0 -0.919922 10.436978 2.102820 32 1 0 3.980012 11.816072 6.168300 33 1 0 0.898836 12.558074 3.475550 34 1 0 0.937430 8.020059 5.322180 35 1 0 -2.212725 8.960760 4.132457 36 1 0 -2.731567 7.071878 8.950861 37 1 0 -1.022524 6.791871 10.479749 38 1 0 0.628899 5.756569 11.979912 39 1 0 3.195517 4.970273 8.619805 40 1 0 1.519484 5.989487 7.109502 41 1 0 1.954057 8.706396 2.404495 42 1 0 0.422921 10.848255 -0.982155 43 1 0 -1.610940 11.481388 0.373724 44 1 0 -0.936722 11.089849 4.817269 45 1 0 -0.268719 10.108208 6.135430 46 1 0 -0.459669 6.501023 3.633307 47 1 0 -2.235889 6.493304 3.632631 48 1 0 -1.352934 7.413236 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895348 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643140 4.240032 4.786258 0.000000 5 N 5.428772 3.910766 5.599860 2.830060 0.000000 6 N 5.889434 5.207527 6.239354 3.088716 1.348141 7 N 7.615209 5.381393 5.631214 4.453834 2.190053 8 N 2.554263 5.259068 7.418985 2.777163 4.355294 9 N 9.345457 12.692556 13.184669 9.037279 10.146691 10 C 7.175885 5.882717 6.204453 4.042414 2.078711 11 C 6.595934 4.072120 5.207731 3.765382 1.346357 12 C 4.081891 3.015542 5.818301 2.420415 1.442326 13 C 4.030200 2.884441 4.876901 1.399903 2.493155 14 C 2.843373 3.000781 5.875931 2.435504 3.840992 15 C 3.714414 3.809950 5.600350 2.946551 5.045222 16 C 1.736838 4.217765 7.161906 2.937455 4.248522 17 C 1.714132 6.318396 9.529203 4.990246 5.900001 18 C 2.541608 6.339329 8.787726 4.090031 5.314924 19 C 8.186566 11.574886 12.281269 8.002253 9.145306 20 C 3.981020 7.626404 9.492826 4.770566 6.023306 21 C 4.698406 8.714647 10.847464 6.093194 7.018250 22 C 6.072017 9.942528 11.648593 6.981193 7.928393 23 C 6.761972 10.214458 11.237229 6.787202 7.975289 24 C 6.292204 9.307528 9.934859 5.628940 7.112730 25 C 4.977264 7.986164 8.992210 4.490020 6.088259 26 C 5.254883 2.374471 3.622399 2.352801 3.023929 27 C 6.417190 3.623743 2.345918 2.641598 3.659009 28 C 7.585370 4.078370 1.340210 4.026919 4.681721 29 C 7.825734 3.615655 2.348485 4.938828 5.162399 30 C 6.908519 2.342898 3.605785 4.790582 4.731326 31 C 5.588285 1.354314 4.064524 3.680152 3.700758 32 H 7.951334 6.957734 6.870855 4.772579 3.120537 33 H 6.798905 3.475854 4.959139 4.242338 2.136643 34 H 4.129971 4.780561 5.734734 0.975038 3.180697 35 H 2.836822 2.279380 6.220425 3.353465 4.120370 36 H 2.449980 7.227527 10.608650 6.054383 6.824138 37 H 4.422720 8.720491 11.371756 6.593366 7.268623 38 H 6.770978 10.804706 12.696598 8.003255 8.778459 39 H 7.117956 9.751394 9.779163 5.816397 7.441071 40 H 4.918275 7.366357 7.982884 3.637216 5.587748 41 H 6.558438 4.511712 2.591184 2.240933 3.759061 42 H 8.859644 4.504206 2.590779 5.982508 6.131608 43 H 7.345514 2.553446 4.506269 5.759952 5.464944 44 H 4.159742 2.309262 6.124346 3.357273 2.074355 45 H 3.480477 3.831550 6.766402 2.732967 2.038050 46 H 4.210498 4.649883 5.477943 2.605016 5.157841 47 H 3.467453 4.391934 6.575044 3.931241 5.952274 48 H 4.608092 3.475533 4.880059 3.343440 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400894 6.393844 0.000000 9 N 9.142143 11.203678 7.629443 0.000000 10 C 1.320518 1.357098 5.688189 9.888879 0.000000 11 C 2.202635 1.319046 5.642824 11.301989 2.083066 12 C 2.424725 3.598270 3.370547 10.047353 3.463700 13 C 3.299935 4.399369 2.972977 10.018948 4.284466 14 C 4.596134 5.887068 2.477997 10.049376 5.713206 15 C 5.726454 6.913519 3.170753 10.356398 6.764270 16 C 4.676545 6.406696 1.303203 8.889420 5.947620 17 C 5.975420 8.007206 2.305106 7.757367 7.291896 18 C 5.188841 7.325044 1.377267 6.860369 6.489281 19 C 8.204532 10.327887 6.484382 1.161955 9.037640 20 C 5.575119 7.814115 2.460772 5.391485 6.785889 21 C 6.483137 8.741921 3.729981 4.830108 7.650673 22 C 7.210694 9.459064 4.874386 3.508066 8.265139 23 C 7.144355 9.338937 5.086785 2.591488 8.099608 24 C 6.326066 8.471235 4.247744 3.511161 7.281061 25 C 5.489922 7.669962 2.867014 4.833461 6.583410 26 C 4.052591 4.377413 4.430648 11.359808 4.677869 27 C 4.432784 4.465472 5.192092 11.536371 4.800269 28 C 5.526320 5.056439 6.541477 12.852860 5.662857 29 C 6.218801 5.539677 7.211679 13.937237 6.347847 30 C 5.954713 5.464553 6.689221 13.801442 6.255263 31 C 4.940252 4.905899 5.362566 12.578075 5.471479 32 H 2.099149 2.149025 6.299685 9.571754 1.081551 33 H 3.231344 2.146615 6.146470 12.253228 3.143436 34 H 3.187570 4.945530 1.946077 8.173033 4.307428 35 H 5.079532 6.140741 3.321552 10.945193 6.141512 36 H 6.842150 8.897635 3.348334 7.711069 8.143270 37 H 6.846279 9.068749 4.070312 5.634066 8.042734 38 H 8.040145 10.272359 5.833911 3.486968 9.063647 39 H 6.593893 8.614370 4.888410 3.493189 7.423603 40 H 5.083915 7.150089 2.517597 5.649186 6.152378 41 H 4.212697 4.502220 4.937282 10.732070 4.582525 42 H 7.168648 6.268586 8.285431 14.940507 7.177311 43 H 6.750396 6.149139 7.447539 14.710353 7.029484 44 H 3.252657 3.966349 4.092027 10.983464 4.115274 45 H 2.499602 4.181590 2.757091 9.226305 3.733247 46 H 5.616742 6.922437 2.988389 9.630123 6.632281 47 H 6.621224 7.907314 3.466614 10.528628 7.723574 48 H 6.082939 6.931982 4.178308 11.320487 6.979504 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368274 1.552634 0.000000 14 C 4.789909 2.544335 1.564404 0.000000 15 C 5.876124 3.915067 2.558298 1.532824 0.000000 16 C 5.438844 2.965331 2.520206 1.502949 2.479451 17 C 7.199345 4.781339 4.814839 3.912039 4.671482 18 C 6.650010 4.379677 4.270405 3.668771 4.344788 19 C 10.339973 8.969249 8.934643 8.918504 9.256090 20 C 7.357537 5.361034 5.284903 4.931628 5.474785 21 C 8.350091 6.404449 6.529819 6.143841 6.764962 22 C 9.225863 7.485417 7.597332 7.341615 7.879006 23 C 9.221955 7.678012 7.633451 7.540954 7.927178 24 C 8.330837 6.832227 6.601520 6.595635 6.864951 25 C 7.356057 5.632120 5.345002 5.233719 5.555910 26 C 3.298951 2.513352 1.523504 2.534425 2.996702 27 C 3.692843 3.577507 2.531400 3.620876 3.664957 28 C 4.364696 4.718065 3.806381 4.768733 4.660619 29 C 4.694485 5.077070 4.349244 5.121832 5.100180 30 C 4.385035 4.390930 3.847891 4.419905 4.641337 31 C 3.694948 3.108596 2.562016 3.122309 3.617978 32 H 3.127293 4.449467 5.211950 6.614539 7.613454 33 H 1.081274 2.862499 3.565357 4.867865 5.896543 34 H 4.319602 2.641003 1.922196 2.495932 3.092952 35 H 4.923272 2.742589 2.168245 1.093959 2.155181 36 H 8.120589 5.739846 5.874185 4.948420 5.670940 37 H 8.597406 6.555565 6.819657 6.309433 7.043481 38 H 10.066412 8.347934 8.560006 8.273925 8.859050 39 H 8.575893 7.290204 6.944049 7.072383 7.207189 40 H 6.800377 5.141173 4.625466 4.606911 4.781963 41 H 3.958446 3.814234 2.720999 3.861315 3.816820 42 H 5.527210 6.124727 5.433033 6.173279 6.065523 43 H 5.046055 5.072062 4.696867 5.094051 5.354541 44 H 2.737171 1.091733 2.187180 2.822344 4.230732 45 H 3.304064 1.091687 2.177098 2.725871 4.169096 46 H 6.037626 4.212892 2.775798 2.166054 1.092270 47 H 6.835513 4.711343 3.511588 2.172277 1.093154 48 H 5.862115 4.238383 2.824821 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719890 3.028167 2.501874 3.717027 1.401721 22 C 5.975393 4.405037 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539159 4.940822 3.761742 2.452864 2.422913 25 C 4.155848 3.760972 2.484480 3.718940 1.401057 26 C 3.860925 6.241463 5.756238 10.303384 6.767304 27 C 4.871779 7.237149 6.558572 10.544728 7.379530 28 C 6.126220 8.528827 7.911001 11.881646 8.759519 29 C 6.573416 8.982527 8.552617 12.926349 9.551942 30 C 5.866610 8.207763 7.960504 12.739916 9.094977 31 C 4.524250 6.845517 6.606875 11.496170 7.764936 32 H 6.725865 7.877762 6.987798 8.813916 7.070884 33 H 5.727970 7.630238 7.210919 11.262497 8.065101 34 H 2.456059 4.205532 3.190605 7.111626 3.797168 35 H 2.118325 4.257904 4.329100 9.800715 5.699420 36 H 3.490890 1.080445 2.213722 6.603316 2.937510 37 H 4.826300 2.740793 2.728043 4.582950 2.161411 38 H 6.864652 5.070202 4.647975 2.671216 3.407150 39 H 6.181635 5.880393 4.631824 2.673888 3.406765 40 H 3.774265 4.029584 2.682803 4.594297 2.149950 41 H 4.890214 7.137730 6.282740 9.783463 6.917247 42 H 7.638276 10.049654 9.629618 13.945273 10.622949 43 H 6.510045 8.764543 8.659186 13.630695 9.868275 44 H 3.390491 5.145723 5.013308 9.889679 6.133424 45 H 2.544605 3.911689 3.527769 8.134121 4.477005 46 H 2.764364 4.799040 4.188174 8.567003 5.082390 47 H 2.690586 4.481856 4.391373 9.420268 5.574258 48 H 3.434104 5.704696 5.401278 10.236067 6.523418 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411103 1.385688 0.000000 26 C 8.038625 9.082139 9.040801 7.933303 6.720622 27 C 8.709915 9.620549 9.380321 8.159947 7.072449 28 C 10.092806 11.004251 10.740708 9.499019 8.435210 29 C 10.848374 11.859529 11.722818 10.536117 9.391028 30 C 10.325794 11.436416 11.462139 10.369913 9.136555 31 C 8.970688 10.104631 10.190674 9.150084 7.885547 32 H 7.840401 8.285881 8.018236 7.258042 6.753622 33 H 9.088127 10.046888 10.095813 9.184163 8.130549 34 H 5.124189 6.015122 5.859969 4.742159 3.554177 35 H 6.800233 8.070058 8.399886 7.542152 6.167016 36 H 2.929699 4.249387 5.271435 5.282847 4.286902 37 H 1.085299 2.133441 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156489 3.406307 3.872409 39 H 3.871766 3.406649 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395171 2.144104 1.084245 41 H 8.265356 9.061333 8.689752 7.417582 6.431373 42 H 11.926147 12.926480 12.761288 11.554226 10.430763 43 H 11.052207 12.215082 12.324287 11.278324 10.012374 44 H 7.098598 8.256970 8.569968 7.790981 6.554250 45 H 5.418227 6.521705 6.823464 6.103130 4.910120 46 H 6.438666 7.423658 7.301270 6.143100 4.914329 47 H 6.771778 7.924889 8.077530 7.111280 5.801562 48 H 7.828311 8.929720 8.929484 7.816248 6.535112 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654302 5.645112 6.483836 7.257142 7.265032 33 H 3.118524 3.594307 4.004590 4.031068 3.601439 34 H 3.194575 3.607869 4.993091 5.875141 5.633381 35 H 2.758100 4.036574 4.993671 5.047801 4.094467 36 H 7.295136 8.312994 9.599302 10.021863 9.202095 37 H 8.338178 9.150230 10.519433 11.160789 10.513884 38 H 10.060661 10.644298 12.029965 12.855657 12.386517 39 H 8.159236 8.201682 9.487522 10.617586 10.592904 40 H 5.900288 6.136264 7.476944 8.482126 8.319551 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962245 4.031720 45 H 3.458956 4.487683 5.711457 6.130629 5.424677 46 H 3.320371 3.653660 4.738850 5.444896 5.226979 47 H 4.006633 4.726718 5.642009 5.964139 5.410566 48 H 2.663784 3.188629 3.929210 4.240277 3.854498 31 32 33 34 35 31 C 0.000000 32 H 6.514551 0.000000 33 H 3.113088 4.158739 0.000000 34 H 4.433457 4.937908 4.899502 0.000000 35 H 2.823116 7.116702 4.801458 3.496260 0.000000 36 H 7.842297 8.677287 8.559042 5.246704 5.201354 37 H 9.136207 8.297985 9.273593 5.652466 6.812398 38 H 11.039113 9.040042 10.893002 7.038747 8.940034 39 H 9.449487 7.313704 9.450546 5.027373 8.081420 40 H 7.127253 6.394462 7.532406 2.767043 5.623223 41 H 3.368335 5.285906 4.134740 3.165040 4.518033 42 H 3.389608 8.044785 4.798032 6.928785 6.055454 43 H 2.134964 8.059023 4.132741 6.554556 4.565499 44 H 2.791909 5.150433 2.706504 3.631941 2.574912 45 H 4.098061 4.579257 3.799999 2.544904 3.017896 46 H 4.248054 7.374733 6.209532 2.666767 3.061480 47 H 4.429973 8.567315 6.828808 3.905830 2.517678 48 H 3.069196 7.874705 5.717738 3.760585 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310136 0.000000 38 H 4.711467 2.459581 0.000000 39 H 6.297354 4.956762 4.300710 0.000000 40 H 4.757479 4.296998 4.956641 2.475661 0.000000 41 H 8.214720 8.816755 10.106737 7.357304 5.450462 42 H 11.084973 12.244133 13.927773 11.594636 9.501841 43 H 9.709112 11.156591 13.133698 11.553982 9.237490 44 H 6.037561 7.109406 9.066339 8.305654 6.107452 45 H 4.817839 5.517193 7.341692 6.676183 4.594600 46 H 5.810661 6.875694 8.450148 6.369359 4.032697 47 H 5.372524 6.960202 8.855896 7.529389 5.142498 48 H 6.701191 8.108441 9.920202 8.082001 5.695551 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456336 5.961569 4.511425 0.000000 45 H 4.563517 7.189301 6.073256 1.774091 0.000000 46 H 3.492810 6.401553 6.062536 4.763052 4.394185 47 H 4.895074 6.879762 5.990995 4.921324 4.816772 48 H 3.550839 5.138568 4.553015 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312742 0.0724253 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435360775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000036 -0.000023 0.000031 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3108 757. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000256 -0.000001309 -0.000001100 2 9 0.000000034 -0.000000409 -0.000000348 3 9 0.000001250 0.000001317 0.000000413 4 8 0.000000556 0.000000253 -0.000000205 5 7 -0.000001082 0.000000807 0.000000252 6 7 -0.000000473 0.000000395 0.000000946 7 7 -0.000001024 0.000000989 0.000001188 8 7 -0.000000311 -0.000000372 -0.000000382 9 7 -0.000000520 0.000000202 0.000000070 10 6 -0.000001013 0.000000676 0.000000989 11 6 -0.000000850 0.000000022 0.000001122 12 6 -0.000000470 -0.000000855 -0.000000150 13 6 -0.000000198 0.000000953 0.000000057 14 6 0.000000415 -0.000000579 -0.000000348 15 6 0.000000899 -0.000000118 -0.000000357 16 6 0.000000262 -0.000000343 -0.000000507 17 6 -0.000000258 -0.000000782 -0.000000878 18 6 0.000000102 -0.000000960 -0.000000410 19 6 0.000000412 -0.000000299 0.000000378 20 6 0.000000013 -0.000000600 -0.000000164 21 6 -0.000000449 -0.000000702 -0.000000790 22 6 -0.000000160 -0.000000724 -0.000000448 23 6 -0.000000621 -0.000000022 0.000000007 24 6 -0.000000101 0.000000134 -0.000000042 25 6 0.000000053 -0.000000134 -0.000000041 26 6 0.000000401 0.000000050 0.000000130 27 6 0.000000715 0.000000645 0.000000326 28 6 0.000000285 0.000001116 0.000000834 29 6 0.000000909 0.000000689 -0.000000033 30 6 0.000000451 0.000000251 0.000000195 31 6 -0.000000031 0.000000370 0.000000144 32 1 -0.000001110 0.000001058 0.000001281 33 1 -0.000000681 0.000000508 0.000000685 34 1 0.000000125 0.000000112 0.000000356 35 1 0.000000054 -0.000000489 -0.000000563 36 1 -0.000000255 -0.000001433 -0.000000901 37 1 -0.000000668 -0.000001005 -0.000000555 38 1 -0.000000635 -0.000000819 -0.000000256 39 1 0.000000342 0.000000345 0.000000244 40 1 0.000000326 0.000000123 -0.000000081 41 1 0.000000670 0.000000969 0.000000408 42 1 0.000000791 0.000000916 0.000000418 43 1 0.000000262 0.000000135 -0.000000022 44 1 -0.000000638 -0.000000215 -0.000000093 45 1 -0.000000628 -0.000000191 0.000000244 46 1 0.000001025 0.000000023 -0.000000531 47 1 0.000000989 -0.000000583 -0.000000919 48 1 0.000001090 -0.000000115 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 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 0.000000465 RMS 0.000000125 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 75 DE= 5.91D-11 DEPred=-3.40D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00272 0.00320 0.00366 0.00764 Eigenvalues --- 0.00980 0.01058 0.01314 0.01423 0.01634 Eigenvalues --- 0.01806 0.01884 0.02030 0.02064 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02194 Eigenvalues --- 0.02204 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02262 0.02264 0.02288 0.02297 0.02372 Eigenvalues --- 0.02460 0.02493 0.02718 0.03213 0.04399 Eigenvalues --- 0.04752 0.04870 0.05118 0.05415 0.05540 Eigenvalues --- 0.05624 0.06009 0.06375 0.06585 0.07292 Eigenvalues --- 0.07663 0.08316 0.08498 0.09556 0.12641 Eigenvalues --- 0.15054 0.15518 0.15810 0.15924 0.15961 Eigenvalues --- 0.15997 0.16003 0.16004 0.16009 0.16013 Eigenvalues --- 0.16020 0.16067 0.16162 0.16722 0.18671 Eigenvalues --- 0.19099 0.19341 0.20861 0.21941 0.22096 Eigenvalues --- 0.22255 0.22996 0.23352 0.23567 0.23806 Eigenvalues --- 0.24136 0.24667 0.24766 0.24938 0.25002 Eigenvalues --- 0.25035 0.25241 0.25750 0.26034 0.26877 Eigenvalues --- 0.27382 0.29121 0.29333 0.30480 0.31487 Eigenvalues --- 0.31904 0.33794 0.34139 0.34417 0.34507 Eigenvalues --- 0.34538 0.34587 0.34713 0.34827 0.35348 Eigenvalues --- 0.35423 0.35455 0.35482 0.35496 0.35547 Eigenvalues --- 0.35670 0.35967 0.35987 0.36282 0.37065 Eigenvalues --- 0.39276 0.40534 0.41247 0.42479 0.42533 Eigenvalues --- 0.43049 0.43947 0.45533 0.45840 0.46640 Eigenvalues --- 0.46867 0.46927 0.47037 0.47321 0.47890 Eigenvalues --- 0.47903 0.48197 0.49223 0.52072 0.52419 Eigenvalues --- 0.53203 0.53910 0.54542 0.56298 0.59534 Eigenvalues --- 0.64004 0.67759 1.26989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.33697131D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35303 0.64697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54425 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 -0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.719647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972132 6.683885 2 9 0 -2.022715 10.800294 2.799961 3 9 0 2.363351 9.401663 -0.057881 4 8 0 1.083665 8.433643 4.451397 5 7 0 1.115812 11.188028 5.100698 6 7 0 2.092492 10.915192 5.989034 7 7 0 2.736836 12.567170 4.584380 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757616 4.217058 11.984188 10 6 0 3.038580 11.766978 5.638115 11 6 0 1.518628 12.169511 4.271779 12 6 0 -0.113282 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349793 7.107173 3.450946 16 6 0 -1.467939 7.888970 5.800949 17 6 0 -2.181505 7.280190 8.044545 18 6 0 -0.860944 7.037298 7.767576 19 6 0 2.977498 4.699698 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110927 6.377376 10.061339 22 6 0 0.818096 5.803891 10.912874 23 6 0 2.015372 5.291672 10.394974 24 6 0 2.267397 5.364817 9.019368 25 6 0 1.329218 5.937617 8.175657 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278441 9.746376 0.649443 29 6 0 0.303693 10.525242 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102817 32 1 0 3.979988 11.816108 6.168294 33 1 0 0.898794 12.558096 3.475564 34 1 0 0.937434 8.020062 5.322183 35 1 0 -2.212722 8.960742 4.132445 36 1 0 -2.731551 7.071912 8.950872 37 1 0 -1.022458 6.791997 10.479761 38 1 0 0.628957 5.756675 11.979924 39 1 0 3.195452 4.970127 8.619782 40 1 0 1.519426 5.989362 7.109481 41 1 0 1.954073 8.706416 2.404507 42 1 0 0.422934 10.848260 -0.982151 43 1 0 -1.610940 11.481374 0.373718 44 1 0 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6.318386 9.529201 4.990240 5.899977 18 C 2.541609 6.339326 8.787723 4.090028 5.314919 19 C 8.186566 11.574894 12.281268 8.002258 9.145334 20 C 3.981020 7.626404 9.492822 4.770565 6.023311 21 C 4.698408 8.714629 10.847441 6.093171 7.018207 22 C 6.072019 9.942515 11.648573 6.981175 7.928365 23 C 6.761972 10.214464 11.237227 6.787205 7.975311 24 C 6.292201 9.307551 9.934877 5.628967 7.112800 25 C 4.977261 7.986187 8.992229 4.490050 6.088327 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162395 30 C 6.908512 2.342898 3.605784 4.790581 4.731322 31 C 5.588276 1.354314 4.064524 3.680152 3.700755 32 H 7.951314 6.957729 6.870831 4.772578 3.120538 33 H 6.798873 3.475848 4.959156 4.242351 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180705 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227516 10.608648 6.054375 6.824109 37 H 4.422723 8.720452 11.371717 6.593324 7.268536 38 H 6.770981 10.804683 12.696567 8.003226 8.778404 39 H 7.117953 9.751432 9.779199 5.816443 7.441179 40 H 4.918269 7.366396 7.982925 3.637280 5.587866 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345506 2.553446 4.506269 5.759951 5.464939 44 H 4.159710 2.309262 6.124344 3.357273 2.074354 45 H 3.480447 3.831553 6.766401 2.732968 2.038050 46 H 4.210512 4.649888 5.477954 2.605013 5.157842 47 H 3.467481 4.391936 6.575050 3.931239 5.952275 48 H 4.608108 3.475539 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393857 0.000000 9 N 9.142183 11.203728 7.629445 0.000000 10 C 1.320518 1.357098 5.688203 9.888930 0.000000 11 C 2.202635 1.319046 5.642834 11.302027 2.083065 12 C 2.424727 3.598270 3.370553 10.047372 3.463700 13 C 3.299931 4.399370 2.972979 10.018957 4.284464 14 C 4.596134 5.887069 2.477995 10.049376 5.713206 15 C 5.726450 6.913521 3.170741 10.356380 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947620 17 C 5.975401 8.007182 2.305106 7.757366 7.291876 18 C 5.188839 7.325042 1.377267 6.860369 6.489281 19 C 8.204568 10.327930 6.484383 1.161955 9.037685 20 C 5.575129 7.814125 2.460772 5.391485 6.785901 21 C 6.483093 8.741876 3.729975 4.830108 7.650629 22 C 7.210665 9.459035 4.874382 3.508066 8.265110 23 C 7.144384 9.338971 5.086785 2.591488 8.099644 24 C 6.326151 8.471327 4.247748 3.511162 7.281158 25 C 5.490005 7.670047 2.867020 4.833462 6.583501 26 C 4.052583 4.377410 4.430648 11.359815 4.677861 27 C 4.432771 4.465470 5.192092 11.536375 4.800256 28 C 5.526304 5.056433 6.541477 12.852863 5.662841 29 C 6.218788 5.539668 7.211679 13.937242 6.347832 30 C 5.954703 5.464544 6.689221 13.801449 6.255251 31 C 4.940245 4.905892 5.362567 12.578083 5.471471 32 H 2.099149 2.149025 6.299701 9.571815 1.081551 33 H 3.231344 2.146615 6.146479 12.253264 3.143435 34 H 3.187573 4.945542 1.946079 8.173039 4.307435 35 H 5.079534 6.140740 3.321553 10.945197 6.141513 36 H 6.842125 8.897605 3.348333 7.711062 8.143244 37 H 6.846187 9.068651 4.070300 5.634067 8.042636 38 H 8.040086 10.272296 5.833905 3.486967 9.063584 39 H 6.594024 8.614514 4.888417 3.493189 7.423754 40 H 5.084054 7.150229 2.517609 5.649187 6.152527 41 H 4.212681 4.502219 4.937282 10.732073 4.582512 42 H 7.168635 6.268577 8.285431 14.940512 7.177295 43 H 6.750389 6.149128 7.447539 14.710360 7.029473 44 H 3.252660 3.966346 4.092031 10.983483 4.115275 45 H 2.499607 4.181590 2.757099 9.226325 3.733250 46 H 5.616737 6.922441 2.988372 9.630098 6.632278 47 H 6.621222 7.907316 3.466603 10.528607 7.723573 48 H 6.082932 6.931982 4.178297 11.320468 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199320 4.781315 4.814830 3.912039 4.671491 18 C 6.650005 4.379669 4.270401 3.668769 4.344785 19 C 10.340006 8.969265 8.934649 8.918503 9.256072 20 C 7.357543 5.361034 5.284903 4.931626 5.474775 21 C 8.350047 6.404413 6.529797 6.143833 6.764961 22 C 9.225834 7.485392 7.597315 7.341608 7.879001 23 C 9.221980 7.678024 7.633456 7.540952 7.927162 24 C 8.330913 6.832274 6.601546 6.595638 6.864925 25 C 7.356129 5.632168 5.345029 5.233723 5.555884 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692847 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660625 29 C 4.694484 5.077069 4.349244 5.121834 5.100187 30 C 4.385031 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319613 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120557 5.739819 5.874175 4.948420 5.670951 37 H 8.597314 6.555493 6.819614 6.309419 7.043488 38 H 10.066353 8.347890 8.559978 8.273916 8.859050 39 H 8.576012 7.290277 6.944092 7.072391 7.207155 40 H 6.800499 5.141258 4.625520 4.606921 4.781925 41 H 3.958452 3.814231 2.720998 3.861317 3.816824 42 H 5.527208 6.124727 5.433032 6.173280 6.065529 43 H 5.046049 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187177 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169096 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975390 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429535 2.800005 24 C 5.539161 4.940816 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552615 12.926352 9.551940 30 C 5.866608 8.207757 7.960501 12.739921 9.094976 31 C 4.524248 6.845509 6.606872 11.496176 7.764935 32 H 6.725866 7.877745 6.987800 8.813969 7.070900 33 H 5.727965 7.630211 7.210912 11.262527 8.065105 34 H 2.456059 4.205526 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826291 2.740803 2.728041 4.582952 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682801 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764535 8.659183 13.630701 9.868274 44 H 3.390483 5.145698 5.013300 9.889695 6.133424 45 H 2.544600 3.911662 3.527761 8.134139 4.477007 46 H 2.764363 4.799047 4.188167 8.566979 5.082375 47 H 2.690588 4.481874 4.391373 9.420247 5.574250 48 H 3.434104 5.704704 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040804 7.933326 6.720646 27 C 8.709892 9.620529 9.380322 8.159968 7.072471 28 C 10.092784 11.004232 10.740708 9.499038 8.435230 29 C 10.848353 11.859512 11.722819 10.536137 9.391048 30 C 10.325774 11.436400 11.462141 10.369934 9.136576 31 C 8.970667 10.104615 10.190678 9.150106 7.885569 32 H 7.840357 8.285853 8.018279 7.258151 6.753721 33 H 9.088085 10.046860 10.095836 9.184232 8.130614 34 H 5.124166 6.015104 5.859971 4.742184 3.554206 35 H 6.800228 8.070054 8.399888 7.542159 6.167023 36 H 2.929708 4.249391 5.271429 5.282836 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061313 8.689752 7.417603 6.431396 42 H 11.926126 12.926463 12.761289 11.554245 10.430782 43 H 11.052188 12.215067 12.324290 11.278344 10.012393 44 H 7.098563 8.256946 8.569980 7.791024 6.554293 45 H 5.418188 6.521679 6.823478 6.103179 4.910172 46 H 6.438661 7.423648 7.301247 6.143065 4.914294 47 H 6.771789 7.924893 8.077512 7.111242 5.801524 48 H 7.828307 8.929712 8.929467 7.816223 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483815 7.257123 7.265018 33 H 3.118534 3.594322 4.004605 4.031078 3.601442 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338137 9.150189 10.519393 11.160750 10.513846 38 H 10.060633 10.644268 12.029934 12.855629 12.386490 39 H 8.159276 8.201722 9.487559 10.617623 10.592941 40 H 5.900335 6.136311 7.476986 8.482165 8.319590 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320377 3.653668 4.738859 5.444906 5.226988 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937915 4.899515 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842289 8.677264 8.559009 5.246697 5.201355 37 H 9.136167 8.297886 9.273505 5.652427 6.812386 38 H 11.039087 9.039977 10.892946 7.038721 8.940028 39 H 9.449525 7.313874 9.450656 5.027415 8.081432 40 H 7.127295 6.394620 7.532517 2.767109 5.623235 41 H 3.368335 5.285888 4.134757 3.165038 4.518034 42 H 3.389608 8.044764 4.798041 6.928784 6.055453 43 H 2.134963 8.059010 4.132740 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017900 46 H 4.248061 7.374729 6.209544 2.666757 3.061480 47 H 4.429976 8.567314 6.828813 3.905825 2.517678 48 H 3.069203 7.874697 5.717748 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310163 0.000000 38 H 4.711477 2.459584 0.000000 39 H 6.297339 4.956762 4.300709 0.000000 40 H 4.757462 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816714 10.106706 7.357344 5.450512 42 H 11.084969 12.244095 13.927744 11.594672 9.501879 43 H 9.709105 11.156553 13.133672 11.554017 9.237527 44 H 6.037532 7.109336 9.066297 8.305723 6.107527 45 H 4.817808 5.517115 7.341647 6.676259 4.594689 46 H 5.810670 6.875698 8.450144 6.369315 4.032644 47 H 5.372546 6.960232 8.855911 7.529336 5.142436 48 H 6.701203 8.108444 9.920199 8.081969 5.695517 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401563 6.062543 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816773 48 H 3.550839 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435987650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000024 0.000015 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2280 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000070 -0.000001176 -0.000000811 2 9 -0.000000073 -0.000000323 -0.000000228 3 9 0.000001014 0.000001386 0.000000610 4 8 0.000000270 0.000000365 0.000000179 5 7 -0.000000778 0.000000157 0.000000624 6 7 -0.000000847 0.000000479 0.000000732 7 7 -0.000000920 0.000000750 0.000001268 8 7 0.000000161 -0.000000357 -0.000000469 9 7 -0.000000286 0.000000142 0.000000154 10 6 -0.000000995 0.000000899 0.000000964 11 6 -0.000000727 0.000000581 0.000000793 12 6 -0.000000444 -0.000000050 0.000000170 13 6 0.000000091 -0.000000014 -0.000000010 14 6 0.000000285 -0.000000349 -0.000000422 15 6 0.000000881 -0.000000198 -0.000000585 16 6 0.000000104 -0.000000581 -0.000000527 17 6 -0.000000386 -0.000001098 -0.000000737 18 6 -0.000000141 -0.000000657 -0.000000505 19 6 -0.000000147 -0.000000083 0.000000148 20 6 -0.000000150 -0.000000530 -0.000000239 21 6 -0.000000462 -0.000000785 -0.000000346 22 6 -0.000000514 -0.000000616 -0.000000279 23 6 -0.000000198 -0.000000194 -0.000000037 24 6 0.000000177 0.000000059 0.000000033 25 6 0.000000159 -0.000000075 -0.000000206 26 6 0.000000280 0.000000333 0.000000083 27 6 0.000000590 0.000000739 0.000000300 28 6 0.000000813 0.000000936 0.000000373 29 6 0.000000642 0.000000768 0.000000286 30 6 0.000000385 0.000000311 0.000000072 31 6 0.000000234 0.000000100 -0.000000054 32 1 -0.000001197 0.000000975 0.000001300 33 1 -0.000000787 0.000000461 0.000000647 34 1 0.000000184 0.000000201 0.000000069 35 1 0.000000191 -0.000000580 -0.000000533 36 1 -0.000000366 -0.000001408 -0.000000934 37 1 -0.000000647 -0.000001119 -0.000000578 38 1 -0.000000699 -0.000000837 -0.000000316 39 1 0.000000341 0.000000407 0.000000161 40 1 0.000000373 0.000000133 -0.000000118 41 1 0.000000669 0.000000905 0.000000411 42 1 0.000000820 0.000000932 0.000000339 43 1 0.000000314 0.000000134 -0.000000040 44 1 -0.000000641 -0.000000274 0.000000050 45 1 -0.000000641 -0.000000288 0.000000117 46 1 0.000001042 0.000000010 -0.000000469 47 1 0.000001045 -0.000000502 -0.000000890 48 1 0.000001049 -0.000000073 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 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 0.000000158 RMS 0.000000027 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 76 DE= -4.59D-11 DEPred=-6.72D-11 R= 6.84D-01 Trust test= 6.84D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00238 0.00320 0.00348 0.00767 Eigenvalues --- 0.00975 0.01093 0.01323 0.01447 0.01635 Eigenvalues --- 0.01806 0.01886 0.02034 0.02061 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02205 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02261 0.02264 0.02286 0.02299 0.02374 Eigenvalues --- 0.02456 0.02493 0.02717 0.03214 0.04392 Eigenvalues --- 0.04766 0.04838 0.05117 0.05418 0.05545 Eigenvalues --- 0.05625 0.06010 0.06390 0.06620 0.07318 Eigenvalues --- 0.07683 0.08350 0.08483 0.09551 0.12658 Eigenvalues --- 0.15172 0.15542 0.15839 0.15932 0.15984 Eigenvalues --- 0.15998 0.16003 0.16004 0.16011 0.16015 Eigenvalues --- 0.16021 0.16072 0.16170 0.16782 0.18687 Eigenvalues --- 0.19093 0.19392 0.20777 0.21958 0.22161 Eigenvalues --- 0.22258 0.22993 0.23381 0.23619 0.23825 Eigenvalues --- 0.24137 0.24682 0.24779 0.24942 0.24999 Eigenvalues --- 0.25052 0.25248 0.25803 0.26089 0.27102 Eigenvalues --- 0.27453 0.29142 0.29357 0.30504 0.31483 Eigenvalues --- 0.31981 0.33780 0.34107 0.34420 0.34506 Eigenvalues --- 0.34572 0.34655 0.34726 0.34827 0.35347 Eigenvalues --- 0.35423 0.35455 0.35487 0.35496 0.35546 Eigenvalues --- 0.35668 0.35968 0.36013 0.36278 0.37230 Eigenvalues --- 0.39294 0.40562 0.41369 0.42458 0.42582 Eigenvalues --- 0.43101 0.43991 0.45533 0.45894 0.46501 Eigenvalues --- 0.46847 0.46955 0.46991 0.47334 0.47816 Eigenvalues --- 0.47903 0.48208 0.49288 0.52134 0.52590 Eigenvalues --- 0.53343 0.53948 0.54548 0.56305 0.59535 Eigenvalues --- 0.64071 0.67889 1.27113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.23892854D-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: 0.85169 0.14831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R13 2.46270 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0.00000 -0.00000 -0.00000 D116 3.14056 0.00000 -0.00000 0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D121 3.13844 0.00000 -0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.219859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972128 6.683884 2 9 0 -2.022714 10.800296 2.799962 3 9 0 2.363348 9.401660 -0.057882 4 8 0 1.083663 8.433641 4.451396 5 7 0 1.115815 11.188025 5.100698 6 7 0 2.092493 10.915187 5.989036 7 7 0 2.736843 12.567162 4.584381 8 7 0 -0.483746 7.382300 6.488686 9 7 0 3.757620 4.217068 11.984189 10 6 0 3.038584 11.766970 5.638117 11 6 0 1.518635 12.169506 4.271779 12 6 0 -0.113280 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348438 8.333697 4.370288 15 6 0 -1.349798 7.107175 3.450945 16 6 0 -1.467941 7.888970 5.800949 17 6 0 -2.181508 7.280186 8.044543 18 6 0 -0.860946 7.037297 7.767576 19 6 0 2.977501 4.699705 11.271016 20 6 0 0.126032 6.446916 8.681544 21 6 0 -0.110932 6.377367 10.061338 22 6 0 0.818092 5.803884 10.912873 23 6 0 2.015374 5.291677 10.394974 24 6 0 2.267403 5.364831 9.019370 25 6 0 1.329222 5.937629 8.175658 26 6 0 0.054292 9.652225 2.721912 27 6 0 1.172038 9.309949 1.960954 28 6 0 1.278440 9.746374 0.649443 29 6 0 0.303692 10.525242 0.045848 30 6 0 -0.815980 10.874536 0.793110 31 6 0 -0.919922 10.436972 2.102817 32 1 0 3.979992 11.816099 6.168297 33 1 0 0.898802 12.558092 3.475562 34 1 0 0.937433 8.020061 5.322183 35 1 0 -2.212723 8.960744 4.132447 36 1 0 -2.731554 7.071906 8.950870 37 1 0 -1.022467 6.791979 10.479759 38 1 0 0.628950 5.756662 11.979922 39 1 0 3.195462 4.970150 8.619785 40 1 0 1.519435 5.989381 7.109484 41 1 0 1.954070 8.706413 2.404506 42 1 0 0.422933 10.848261 -0.982151 43 1 0 -1.610939 11.481377 0.373719 44 1 0 -0.936738 11.089841 4.817265 45 1 0 -0.268732 10.108207 6.135431 46 1 0 -0.459647 6.501018 3.633315 47 1 0 -2.235868 6.493287 3.632627 48 1 0 -1.352909 7.413221 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895337 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428749 3.910765 5.599856 2.830063 0.000000 6 N 5.889415 5.207526 6.239339 3.088713 1.348142 7 N 7.615186 5.381389 5.631208 4.453839 2.190054 8 N 2.554263 5.259069 7.418984 2.777164 4.355301 9 N 9.345457 12.692564 13.184668 9.037283 10.146715 10 C 7.175865 5.882714 6.204437 4.042413 2.078711 11 C 6.595909 4.072117 5.207733 3.765388 1.346356 12 C 4.081869 3.015544 5.818298 2.420415 1.442326 13 C 4.030192 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714427 3.809953 5.600356 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318388 9.529201 4.990241 5.899980 18 C 2.541609 6.339326 8.787723 4.090028 5.314918 19 C 8.186566 11.574892 12.281266 8.002256 9.145326 20 C 3.981020 7.626404 9.492822 4.770564 6.023308 21 C 4.698408 8.714631 10.847444 6.093174 7.018211 22 C 6.072019 9.942517 11.648574 6.981177 7.928366 23 C 6.761972 10.214463 11.237226 6.787204 7.975304 24 C 6.292202 9.307547 9.934873 5.628962 7.112787 25 C 4.977262 7.986183 8.992225 4.490044 6.088315 26 C 5.254877 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681717 29 C 7.825731 3.615655 2.348484 4.938827 5.162396 30 C 6.908514 2.342898 3.605784 4.790581 4.731323 31 C 5.588278 1.354314 4.064524 3.680152 3.700756 32 H 7.951317 6.957731 6.870834 4.772577 3.120538 33 H 6.798879 3.475851 4.959152 4.242349 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180702 35 H 2.836822 2.279380 6.220426 3.353466 4.120371 36 H 2.449981 7.227519 10.608648 6.054376 6.824112 37 H 4.422723 8.720458 11.371722 6.593329 7.268546 38 H 6.770981 10.804686 12.696570 8.003229 8.778409 39 H 7.117954 9.751426 9.779192 5.816435 7.441160 40 H 4.918270 7.366390 7.982918 3.637270 5.587846 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859642 4.504206 2.590779 5.982507 6.131605 43 H 7.345508 2.553446 4.506269 5.759951 5.464941 44 H 4.159717 2.309262 6.124343 3.357273 2.074354 45 H 3.480451 3.831553 6.766401 2.732968 2.038050 46 H 4.210509 4.649887 5.477953 2.605013 5.157841 47 H 3.467476 4.391935 6.575050 3.931239 5.952274 48 H 4.608105 3.475538 4.880063 3.343435 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400903 6.393853 0.000000 9 N 9.142172 11.203714 7.629445 0.000000 10 C 1.320518 1.357098 5.688199 9.888916 0.000000 11 C 2.202635 1.319046 5.642831 11.302017 2.083065 12 C 2.424727 3.598270 3.370551 10.047367 3.463700 13 C 3.299931 4.399370 2.972979 10.018954 4.284464 14 C 4.596133 5.887068 2.477995 10.049376 5.713205 15 C 5.726450 6.913520 3.170743 10.356384 6.764267 16 C 4.676543 6.406694 1.303203 8.889421 5.947619 17 C 5.975402 8.007185 2.305106 7.757366 7.291878 18 C 5.188837 7.325040 1.377267 6.860370 6.489278 19 C 8.204558 10.327918 6.484383 1.161955 9.037672 20 C 5.575124 7.814121 2.460772 5.391485 6.785896 21 C 6.483096 8.741879 3.729976 4.830108 7.650631 22 C 7.210665 9.459035 4.874383 3.508066 8.265109 23 C 7.144375 9.338961 5.086786 2.591488 8.099634 24 C 6.326134 8.471309 4.247748 3.511162 7.281138 25 C 5.489989 7.670031 2.867020 4.833462 6.583483 26 C 4.052584 4.377410 4.430648 11.359813 4.677863 27 C 4.432772 4.465469 5.192091 11.536373 4.800258 28 C 5.526307 5.056433 6.541476 12.852861 5.662843 29 C 6.218790 5.539670 7.211679 13.937240 6.347834 30 C 5.954705 5.464546 6.689221 13.801447 6.255254 31 C 4.940246 4.905894 5.362567 12.578081 5.471473 32 H 2.099149 2.149024 6.299696 9.571798 1.081551 33 H 3.231344 2.146615 6.146476 12.253254 3.143435 34 H 3.187571 4.945538 1.946078 8.173037 4.307433 35 H 5.079533 6.140741 3.321553 10.945196 6.141513 36 H 6.842127 8.897608 3.348333 7.711064 8.143246 37 H 6.846197 9.068662 4.070302 5.634067 8.042647 38 H 8.040091 10.272300 5.833906 3.486967 9.063588 39 H 6.594000 8.614488 4.888417 3.493189 7.423726 40 H 5.084031 7.150205 2.517607 5.649188 6.152501 41 H 4.212683 4.502217 4.937282 10.732070 4.582512 42 H 7.168637 6.268578 8.285431 14.940509 7.177298 43 H 6.750391 6.149131 7.447538 14.710358 7.029475 44 H 3.252660 3.966347 4.092030 10.983479 4.115275 45 H 2.499607 4.181590 2.757098 9.226321 3.733250 46 H 5.616737 6.922440 2.988375 9.630102 6.632277 47 H 6.621222 7.907316 3.466605 10.528611 7.723572 48 H 6.082933 6.931982 4.178299 11.320471 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199323 4.781319 4.814831 3.912039 4.671490 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.339997 8.969261 8.934647 8.918503 9.256076 20 C 7.357540 5.361034 5.284902 4.931626 5.474777 21 C 8.350051 6.404417 6.529800 6.143834 6.764961 22 C 9.225835 7.485395 7.597317 7.341609 7.879002 23 C 9.221973 7.678021 7.633454 7.540952 7.927165 24 C 8.330898 6.832266 6.601541 6.595638 6.864929 25 C 7.356115 5.632160 5.345024 5.233722 5.555889 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660625 29 C 4.694485 5.077069 4.349244 5.121834 5.100186 30 C 4.385033 4.390930 3.847890 4.419906 4.641342 31 C 3.694946 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862498 3.565363 4.867867 5.896550 34 H 4.319610 2.641005 1.922197 2.495932 3.092946 35 H 4.923271 2.742590 2.168246 1.093959 2.155181 36 H 8.120562 5.739823 5.874177 4.948420 5.670949 37 H 8.597325 6.555502 6.819620 6.309421 7.043487 38 H 10.066358 8.347895 8.559982 8.273917 8.859050 39 H 8.575991 7.290265 6.944085 7.072390 7.207160 40 H 6.800479 5.141244 4.625511 4.606919 4.781931 41 H 3.958449 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124726 5.433032 6.173280 6.065529 43 H 5.046051 5.072062 4.696866 5.094052 5.354546 44 H 2.737167 1.091734 2.187178 2.822342 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544728 7.379527 28 C 6.126220 8.528824 7.910998 11.881646 8.759516 29 C 6.573416 8.982524 8.552615 12.926350 9.551940 30 C 5.866609 8.207758 7.960502 12.739919 9.094976 31 C 4.524248 6.845510 6.606872 11.496174 7.764935 32 H 6.725865 7.877746 6.987797 8.813954 7.070893 33 H 5.727966 7.630215 7.210913 11.262519 8.065103 34 H 2.456059 4.205526 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937507 37 H 4.826293 2.740802 2.728041 4.582952 2.161410 38 H 6.864649 5.070207 4.647976 2.671216 3.407150 39 H 6.181640 5.880388 4.631825 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783462 6.917243 42 H 7.638275 10.049651 9.629616 13.945274 10.622946 43 H 6.510043 8.764537 8.659184 13.630699 9.868274 44 H 3.390485 5.145702 5.013301 9.889692 6.133424 45 H 2.544601 3.911665 3.527761 8.134136 4.477006 46 H 2.764363 4.799045 4.188168 8.566983 5.082378 47 H 2.690588 4.481871 4.391374 9.420252 5.574252 48 H 3.434103 5.704703 5.401275 10.236051 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038605 9.082124 9.040802 7.933321 6.720641 27 C 8.709895 9.620531 9.380320 8.159964 7.072467 28 C 10.092786 11.004233 10.740707 9.499034 8.435226 29 C 10.848356 11.859514 11.722818 10.536133 9.391045 30 C 10.325776 11.436402 11.462140 10.369930 9.136572 31 C 8.970670 10.104617 10.190677 9.150102 7.885565 32 H 7.840359 8.285852 8.018266 7.258129 6.753701 33 H 9.088089 10.046861 10.095829 9.184219 8.130602 34 H 5.124169 6.015106 5.859970 4.742179 3.554201 35 H 6.800229 8.070055 8.399887 7.542158 6.167022 36 H 2.929707 4.249391 5.271430 5.282838 4.286892 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061315 8.689750 7.417599 6.431391 42 H 11.926129 12.926464 12.761288 11.554241 10.430778 43 H 11.052190 12.215068 12.324289 11.278340 10.012390 44 H 7.098568 8.256949 8.569977 7.791017 6.554286 45 H 5.418193 6.521682 6.823475 6.103172 4.910163 46 H 6.438662 7.423650 7.301251 6.143070 4.914300 47 H 6.771788 7.924893 8.077516 7.111249 5.801530 48 H 7.828308 8.929714 8.929470 7.816227 6.535092 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645097 6.483818 7.257126 7.265020 33 H 3.118533 3.594319 4.004601 4.031076 3.601442 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295130 8.312990 9.599298 10.021860 9.202090 37 H 8.338142 9.150195 10.519398 11.160755 10.513851 38 H 10.060636 10.644271 12.029938 12.855632 12.386493 39 H 8.159269 8.201714 9.487552 10.617616 10.592935 40 H 5.900327 6.136303 7.476978 8.482159 8.319583 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320376 3.653667 4.738858 5.444905 5.226987 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937912 4.899512 0.000000 35 H 2.823116 7.116703 4.801458 3.496261 0.000000 36 H 7.842290 8.677265 8.559014 5.246698 5.201356 37 H 9.136173 8.297896 9.273516 5.652432 6.812388 38 H 11.039090 9.039980 10.892952 7.038723 8.940029 39 H 9.449518 7.313842 9.450636 5.027408 8.081430 40 H 7.127288 6.394593 7.532498 2.767098 5.623233 41 H 3.368335 5.285889 4.134752 3.165038 4.518034 42 H 3.389608 8.044767 4.798039 6.928784 6.055453 43 H 2.134963 8.059013 4.132741 6.554556 4.565498 44 H 2.791907 5.150434 2.706498 3.631942 2.574911 45 H 4.098061 4.579261 3.799996 2.544908 3.017899 46 H 4.248060 7.374728 6.209542 2.666758 3.061480 47 H 4.429976 8.567313 6.828812 3.905826 2.517678 48 H 3.069202 7.874698 5.717747 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310160 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297342 4.956762 4.300709 0.000000 40 H 4.757465 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816719 10.106709 7.357337 5.450503 42 H 11.084970 12.244100 13.927748 11.594665 9.501872 43 H 9.709106 11.156559 13.133675 11.554011 9.237521 44 H 6.037538 7.109347 9.066303 8.305712 6.107515 45 H 4.817812 5.517125 7.341652 6.676247 4.594676 46 H 5.810668 6.875697 8.450145 6.369322 4.032652 47 H 5.372543 6.960228 8.855909 7.529345 5.142446 48 H 6.701201 8.108443 9.920200 8.081974 5.695522 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492817 6.401562 6.062542 4.763050 4.394183 47 H 4.895078 6.879767 5.990998 4.921322 4.816772 48 H 3.550840 5.138575 4.553023 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436711261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000001 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000105 -0.000001151 -0.000000882 2 9 -0.000000042 -0.000000337 -0.000000238 3 9 0.000001041 0.000001380 0.000000591 4 8 0.000000255 0.000000365 0.000000140 5 7 -0.000000707 0.000000383 0.000000463 6 7 -0.000000789 0.000000378 0.000000830 7 7 -0.000001127 0.000000826 0.000001097 8 7 0.000000111 -0.000000415 -0.000000307 9 7 -0.000000207 0.000000074 0.000000234 10 6 -0.000000987 0.000000785 0.000001101 11 6 -0.000000790 0.000000557 0.000000756 12 6 -0.000000539 -0.000000127 0.000000156 13 6 0.000000110 0.000000111 0.000000002 14 6 0.000000324 -0.000000363 -0.000000398 15 6 0.000000896 -0.000000225 -0.000000597 16 6 0.000000035 -0.000000548 -0.000000536 17 6 -0.000000180 -0.000001101 -0.000000800 18 6 -0.000000093 -0.000000711 -0.000000424 19 6 -0.000000322 0.000000039 -0.000000011 20 6 -0.000000103 -0.000000514 -0.000000387 21 6 -0.000000426 -0.000000770 -0.000000436 22 6 -0.000000380 -0.000000650 -0.000000273 23 6 -0.000000194 -0.000000190 -0.000000074 24 6 0.000000061 0.000000082 0.000000037 25 6 0.000000143 -0.000000113 -0.000000074 26 6 0.000000312 0.000000294 0.000000097 27 6 0.000000588 0.000000746 0.000000299 28 6 0.000000729 0.000000970 0.000000415 29 6 0.000000687 0.000000746 0.000000268 30 6 0.000000405 0.000000311 0.000000047 31 6 0.000000202 0.000000093 0.000000001 32 1 -0.000001129 0.000000985 0.000001334 33 1 -0.000000708 0.000000420 0.000000747 34 1 0.000000184 0.000000192 0.000000088 35 1 0.000000184 -0.000000576 -0.000000536 36 1 -0.000000381 -0.000001411 -0.000000912 37 1 -0.000000673 -0.000001090 -0.000000554 38 1 -0.000000702 -0.000000816 -0.000000329 39 1 0.000000290 0.000000406 0.000000178 40 1 0.000000358 0.000000112 -0.000000070 41 1 0.000000659 0.000000917 0.000000403 42 1 0.000000814 0.000000930 0.000000355 43 1 0.000000307 0.000000133 -0.000000040 44 1 -0.000000597 -0.000000296 0.000000066 45 1 -0.000000624 -0.000000261 0.000000084 46 1 0.000001028 0.000000020 -0.000000473 47 1 0.000001033 -0.000000512 -0.000000889 48 1 0.000001050 -0.000000075 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 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 0.000000095 RMS 0.000000026 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 77 DE= -2.46D-11 DEPred=-2.22D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00225 0.00253 0.00320 0.00355 0.00765 Eigenvalues --- 0.00979 0.01071 0.01317 0.01431 0.01635 Eigenvalues --- 0.01806 0.01885 0.02031 0.02063 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02204 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02261 0.02264 0.02287 0.02297 0.02372 Eigenvalues --- 0.02457 0.02493 0.02718 0.03213 0.04400 Eigenvalues --- 0.04759 0.04855 0.05120 0.05414 0.05542 Eigenvalues --- 0.05625 0.06008 0.06374 0.06597 0.07286 Eigenvalues --- 0.07674 0.08326 0.08499 0.09560 0.12649 Eigenvalues --- 0.15129 0.15529 0.15817 0.15927 0.15968 Eigenvalues --- 0.15997 0.16003 0.16004 0.16008 0.16013 Eigenvalues --- 0.16019 0.16065 0.16157 0.16739 0.18680 Eigenvalues --- 0.19108 0.19351 0.20811 0.21956 0.22139 Eigenvalues --- 0.22266 0.22991 0.23374 0.23590 0.23807 Eigenvalues --- 0.24135 0.24680 0.24773 0.24942 0.24999 Eigenvalues --- 0.25046 0.25243 0.25775 0.26060 0.26966 Eigenvalues --- 0.27409 0.29126 0.29343 0.30492 0.31502 Eigenvalues --- 0.31990 0.33770 0.34133 0.34411 0.34509 Eigenvalues --- 0.34562 0.34617 0.34720 0.34827 0.35348 Eigenvalues --- 0.35423 0.35455 0.35484 0.35497 0.35551 Eigenvalues --- 0.35670 0.35967 0.36001 0.36268 0.37131 Eigenvalues --- 0.39303 0.40516 0.41251 0.42435 0.42551 Eigenvalues --- 0.43096 0.43960 0.45533 0.45886 0.46644 Eigenvalues --- 0.46862 0.46939 0.47046 0.47342 0.47864 Eigenvalues --- 0.47896 0.48202 0.49234 0.52077 0.52565 Eigenvalues --- 0.53230 0.53921 0.54544 0.56295 0.59537 Eigenvalues --- 0.64014 0.67773 1.27057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.26086610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25263317D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 -0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00000 0.00000 3.11795 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 0.00000 0.00000 -1.58682 D15 2.55026 -0.00000 0.00000 0.00000 0.00000 2.55026 D16 0.50798 0.00000 0.00000 0.00000 0.00000 0.50799 D17 1.50695 0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 -0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00000 -0.00000 -3.12470 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01282 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D30 0.89635 0.00000 0.00000 0.00000 0.00000 0.89635 D31 3.01551 0.00000 0.00000 0.00000 0.00000 3.01551 D32 -1.15456 0.00000 0.00000 0.00000 0.00000 -1.15455 D33 3.02986 0.00000 0.00000 0.00000 0.00000 3.02986 D34 -1.13417 0.00000 0.00000 0.00000 0.00000 -1.13417 D35 0.97895 0.00000 0.00000 0.00000 0.00000 0.97895 D36 -1.16443 0.00000 0.00000 0.00000 0.00000 -1.16442 D37 0.95473 0.00000 0.00000 0.00000 0.00000 0.95473 D38 3.06785 0.00000 0.00000 0.00000 0.00000 3.06785 D39 -1.04156 -0.00000 0.00000 0.00000 0.00000 -1.04156 D40 1.08682 0.00000 0.00000 0.00000 0.00000 1.08682 D41 -3.13242 -0.00000 0.00000 0.00000 0.00000 -3.13241 D42 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D43 -1.02862 0.00000 0.00000 0.00000 0.00000 -1.02862 D44 1.03533 -0.00000 0.00000 0.00000 0.00000 1.03533 D45 1.02089 0.00000 0.00000 0.00000 0.00000 1.02089 D46 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D47 -1.06997 -0.00000 0.00000 0.00000 0.00000 -1.06997 D48 -0.02019 -0.00000 0.00000 -0.00000 -0.00000 -0.02020 D49 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D50 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 D51 -1.06029 0.00000 0.00000 -0.00000 -0.00000 -1.06029 D52 -2.11725 -0.00000 0.00000 -0.00000 -0.00000 -2.11725 D53 1.04342 -0.00000 0.00000 -0.00000 -0.00000 1.04342 D54 1.00218 -0.00000 0.00000 0.00000 0.00000 1.00218 D55 3.09864 -0.00000 0.00000 0.00000 0.00000 3.09864 D56 -1.09100 0.00000 0.00000 0.00000 0.00000 -1.09100 D57 -1.13589 0.00000 0.00000 0.00000 0.00000 -1.13589 D58 0.96057 0.00000 0.00000 0.00000 0.00000 0.96057 D59 3.05411 0.00000 0.00000 0.00000 0.00000 3.05411 D60 3.08133 -0.00000 0.00000 0.00000 0.00000 3.08133 D61 -1.10540 -0.00000 0.00000 0.00000 0.00000 -1.10540 D62 0.98814 -0.00000 0.00000 0.00000 0.00000 0.98814 D63 2.35880 -0.00000 0.00000 -0.00002 -0.00002 2.35878 D64 -0.80879 -0.00000 0.00000 -0.00001 -0.00001 -0.80881 D65 -1.77702 -0.00000 0.00000 -0.00002 -0.00002 -1.77704 D66 1.33857 -0.00000 0.00000 -0.00001 -0.00001 1.33856 D67 0.29799 -0.00000 0.00000 -0.00002 -0.00002 0.29797 D68 -2.86961 -0.00000 0.00000 -0.00001 -0.00001 -2.86962 D69 -0.01263 0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13739 0.00000 0.00000 0.00000 0.00000 -3.13739 D71 3.10206 -0.00000 0.00000 -0.00000 -0.00000 3.10205 D72 -0.02270 -0.00000 0.00000 -0.00000 -0.00000 -0.02270 D73 2.87208 -0.00000 0.00000 -0.00003 -0.00003 2.87205 D74 -0.27219 -0.00000 0.00000 -0.00003 -0.00003 -0.27222 D75 -0.28721 -0.00000 0.00000 -0.00003 -0.00003 -0.28724 D76 2.85171 -0.00000 0.00000 -0.00003 -0.00003 2.85168 D77 3.12732 -0.00000 0.00000 -0.00000 -0.00000 3.12732 D78 -0.03457 -0.00000 0.00000 -0.00000 -0.00000 -0.03457 D79 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D80 3.10967 -0.00000 0.00000 -0.00000 -0.00000 3.10967 D81 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D82 0.00395 -0.00000 0.00000 0.00000 0.00000 0.00395 D83 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D84 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-0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.634513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961290 7.972140 6.683887 2 9 0 -2.022717 10.800286 2.799958 3 9 0 2.363360 9.401674 -0.057876 4 8 0 1.083669 8.433646 4.451399 5 7 0 1.115803 11.188034 5.100698 6 7 0 2.092486 10.915201 5.989033 7 7 0 2.736818 12.567187 4.584383 8 7 0 -0.483743 7.382293 6.488684 9 7 0 3.757608 4.217040 11.984186 10 6 0 3.038569 11.766994 5.638115 11 6 0 1.518613 12.169522 4.271782 12 6 0 -0.113286 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333691 4.370285 15 6 0 -1.349782 7.107167 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181500 7.280199 8.044547 18 6 0 -0.860941 7.037299 7.767576 19 6 0 2.977493 4.699683 11.271013 20 6 0 0.126035 6.446914 8.681544 21 6 0 -0.110911 6.377406 10.061342 22 6 0 0.818110 5.803917 10.912877 23 6 0 2.015369 5.291662 10.394972 24 6 0 2.267379 5.364775 9.019362 25 6 0 1.329202 5.937580 8.175651 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172045 9.309956 1.960958 28 6 0 1.278447 9.746382 0.649447 29 6 0 0.303697 10.525244 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436968 2.102816 32 1 0 3.979977 11.816128 6.168293 33 1 0 0.898775 12.558105 3.475568 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960733 4.132440 36 1 0 -2.731545 7.071924 8.950876 37 1 0 -1.022427 6.792056 10.479767 38 1 0 0.628984 5.756726 11.979930 39 1 0 3.195420 4.970058 8.619773 40 1 0 1.519399 5.989301 7.109472 41 1 0 1.954079 8.706425 2.404512 42 1 0 0.422939 10.848263 -0.982149 43 1 0 -1.610940 11.481369 0.373716 44 1 0 -0.936748 11.089835 4.817265 45 1 0 -0.268735 10.108206 6.135431 46 1 0 -0.459630 6.501014 3.633321 47 1 0 -2.235850 6.493275 3.632624 48 1 0 -1.352889 7.413211 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895328 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786257 0.000000 5 N 5.428733 3.910763 5.599854 2.830066 0.000000 6 N 5.889404 5.207524 6.239330 3.088712 1.348142 7 N 7.615169 5.381383 5.631209 4.453847 2.190054 8 N 2.554263 5.259070 7.418985 2.777166 4.355309 9 N 9.345455 12.692570 13.184673 9.037288 10.146738 10 C 7.175852 5.882710 6.204431 4.042417 2.078711 11 C 6.595891 4.072111 5.207737 3.765396 1.346356 12 C 4.081853 3.015544 5.818298 2.420415 1.442326 13 C 4.030186 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714437 3.809955 5.600358 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318381 9.529201 4.990238 5.899969 18 C 2.541608 6.339324 8.787723 4.090026 5.314918 19 C 8.186564 11.574897 12.281270 8.002261 9.145347 20 C 3.981020 7.626404 9.492823 4.770565 6.023314 21 C 4.698409 8.714619 10.847433 6.093161 7.018188 22 C 6.072019 9.942508 11.648565 6.981167 7.928352 23 C 6.761970 10.214466 11.237229 6.787207 7.975321 24 C 6.292200 9.307561 9.934888 5.628980 7.112833 25 C 4.977260 7.986197 8.992240 4.490065 6.088361 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681714 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908509 2.342898 3.605784 4.790581 4.731320 31 C 5.588271 1.354314 4.064524 3.680152 3.700753 32 H 7.951306 6.957727 6.870824 4.772580 3.120538 33 H 6.798858 3.475844 4.959163 4.242357 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180709 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227511 10.608647 6.054373 6.824098 37 H 4.422724 8.720433 11.371700 6.593304 7.268495 38 H 6.770982 10.804671 12.696554 8.003213 8.778379 39 H 7.117951 9.751449 9.779219 5.816466 7.441231 40 H 4.918266 7.366415 7.982946 3.637311 5.587923 41 H 6.558436 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131601 43 H 7.345501 2.553446 4.506269 5.759951 5.464937 44 H 4.159695 2.309263 6.124345 3.357273 2.074354 45 H 3.480435 3.831555 6.766400 2.732967 2.038050 46 H 4.210518 4.649890 5.477959 2.605012 5.157842 47 H 3.467493 4.391936 6.575051 3.931239 5.952275 48 H 4.608115 3.475542 4.880062 3.343431 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400914 6.393864 0.000000 9 N 9.142201 11.203751 7.629444 0.000000 10 C 1.320518 1.357098 5.688211 9.888954 0.000000 11 C 2.202635 1.319046 5.642839 11.302045 2.083065 12 C 2.424727 3.598270 3.370555 10.047379 3.463701 13 C 3.299930 4.399372 2.972980 10.018960 4.284464 14 C 4.596135 5.887070 2.477995 10.049375 5.713207 15 C 5.726449 6.913523 3.170737 10.356372 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947621 17 C 5.975394 8.007174 2.305106 7.757364 7.291870 18 C 5.188841 7.325042 1.377267 6.860369 6.489283 19 C 8.204585 10.327951 6.484383 1.161955 9.037707 20 C 5.575136 7.814132 2.460772 5.391484 6.785909 21 C 6.483074 8.741856 3.729972 4.830108 7.650609 22 C 7.210652 9.459023 4.874380 3.508066 8.265098 23 C 7.144399 9.338988 5.086785 2.591488 8.099663 24 C 6.326192 8.471372 4.247750 3.511162 7.281206 25 C 5.490046 7.670090 2.867023 4.833461 6.583546 26 C 4.052580 4.377410 4.430649 11.359818 4.677859 27 C 4.432766 4.465471 5.192092 11.536378 4.800253 28 C 5.526299 5.056433 6.541477 12.852866 5.662836 29 C 6.218783 5.539666 7.211679 13.937245 6.347827 30 C 5.954699 5.464541 6.689221 13.801452 6.255247 31 C 4.940242 4.905889 5.362568 12.578086 5.471467 32 H 2.099149 2.149025 6.299710 9.571844 1.081551 33 H 3.231344 2.146615 6.146483 12.253279 3.143435 34 H 3.187577 4.945549 1.946080 8.173041 4.307441 35 H 5.079535 6.140740 3.321554 10.945197 6.141514 36 H 6.842117 8.897594 3.348333 7.711059 8.143235 37 H 6.846144 9.068605 4.070295 5.634068 8.042591 38 H 8.040059 10.272267 5.833902 3.486967 9.063555 39 H 6.594087 8.614584 4.888421 3.493188 7.423828 40 H 5.084122 7.150298 2.517614 5.649188 6.152601 41 H 4.212676 4.502222 4.937283 10.732075 4.582509 42 H 7.168629 6.268574 8.285431 14.940515 7.177290 43 H 6.750385 6.149124 7.447539 14.710364 7.029468 44 H 3.252660 3.966345 4.092032 10.983489 4.115275 45 H 2.499608 4.181590 2.757103 9.226332 3.733251 46 H 5.616736 6.922446 2.988366 9.630087 6.632280 47 H 6.621222 7.907318 3.466599 10.528598 7.723574 48 H 6.082929 6.931983 4.178293 11.320459 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479451 17 C 7.199310 4.781306 4.814827 3.912039 4.671495 18 C 6.650004 4.379666 4.270400 3.668768 4.344784 19 C 10.340022 8.969271 8.934652 8.918502 9.256065 20 C 7.357548 5.361035 5.284903 4.931625 5.474772 21 C 8.350027 6.404396 6.529786 6.143829 6.764961 22 C 9.225821 7.485380 7.597308 7.341605 7.879000 23 C 9.221993 7.678029 7.633458 7.540951 7.927156 24 C 8.330951 6.832296 6.601558 6.595640 6.864914 25 C 7.356165 5.632191 5.345043 5.233725 5.555873 26 C 3.298954 2.513351 1.523503 2.534425 2.996706 27 C 3.692849 3.577505 2.531399 3.620878 3.664963 28 C 4.364700 4.718062 3.806380 4.768735 4.660627 29 C 4.694484 5.077069 4.349244 5.121834 5.100189 30 C 4.385030 4.390930 3.847890 4.419906 4.641344 31 C 3.694943 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867867 5.896554 34 H 4.319620 2.641007 1.922198 2.495931 3.092942 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120545 5.739809 5.874171 4.948421 5.670957 37 H 8.597272 6.555459 6.819593 6.309412 7.043492 38 H 10.066326 8.347868 8.559965 8.273912 8.859051 39 H 8.576070 7.290312 6.944112 7.072394 7.207140 40 H 6.800559 5.141299 4.625545 4.606925 4.781907 41 H 3.958456 3.814230 2.720998 3.861318 3.816825 42 H 5.527208 6.124726 5.433032 6.173280 6.065532 43 H 5.046046 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037637 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711342 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881650 8.759516 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845505 6.606870 11.496178 7.764935 32 H 6.725868 7.877740 6.987804 8.813995 7.070910 33 H 5.727963 7.630200 7.210910 11.262541 8.065108 34 H 2.456059 4.205524 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937506 37 H 4.826287 2.740808 2.728040 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783466 6.917244 42 H 7.638275 10.049648 9.629615 13.945278 10.622946 43 H 6.510042 8.764532 8.659181 13.630703 9.868274 44 H 3.390479 5.145686 5.013295 9.889701 6.133423 45 H 2.544599 3.911651 3.527757 8.134145 4.477007 46 H 2.764362 4.799050 4.188164 8.566968 5.082370 47 H 2.690590 4.481882 4.391374 9.420239 5.574248 48 H 3.434104 5.704708 5.401273 10.236040 6.523405 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038593 9.082114 9.040805 7.933337 6.720658 27 C 8.709883 9.620522 9.380324 8.159980 7.072484 28 C 10.092775 11.004224 10.740710 9.499050 8.435241 29 C 10.848344 11.859505 11.722821 10.536148 9.391059 30 C 10.325764 11.436393 11.462143 10.369944 9.136586 31 C 8.970657 10.104608 10.190680 9.150117 7.885580 32 H 7.840338 8.285842 8.018301 7.258205 6.753771 33 H 9.088065 10.046847 10.095847 9.184265 8.130645 34 H 5.124156 6.015097 5.859973 4.742196 3.554221 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929712 4.249393 5.271426 5.282830 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061306 8.689753 7.417616 6.431409 42 H 11.926117 12.926455 12.761290 11.554256 10.430792 43 H 11.052178 12.215059 12.324292 11.278355 10.012404 44 H 7.098545 8.256933 8.569983 7.791044 6.554313 45 H 5.418169 6.521666 6.823482 6.103201 4.910195 46 H 6.438660 7.423645 7.301238 6.143049 4.914279 47 H 6.771796 7.924896 8.077505 7.111226 5.801508 48 H 7.828307 8.929710 8.929460 7.816212 6.535078 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645091 6.483809 7.257116 7.265012 33 H 3.118538 3.594329 4.004611 4.031081 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312988 9.599297 10.021857 9.202086 37 H 8.338117 9.150171 10.519375 11.160731 10.513827 38 H 10.060620 10.644255 12.029922 12.855616 12.386477 39 H 8.159296 8.201742 9.487579 10.617642 10.592960 40 H 5.900358 6.136334 7.477007 8.482186 8.319610 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653672 4.738864 5.444910 5.226992 47 H 4.006636 4.726723 5.642015 5.964145 5.410571 48 H 2.663787 3.188631 3.929215 4.240286 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937920 4.899521 0.000000 35 H 2.823114 7.116704 4.801455 3.496261 0.000000 36 H 7.842285 8.677256 8.558995 5.246695 5.201356 37 H 9.136148 8.297840 9.273463 5.652409 6.812379 38 H 11.039074 9.039947 10.892920 7.038709 8.940025 39 H 9.449543 7.313957 9.450708 5.027436 8.081437 40 H 7.127316 6.394699 7.532570 2.767141 5.623241 41 H 3.368335 5.285884 4.134764 3.165038 4.518034 42 H 3.389608 8.044757 4.798044 6.928784 6.055452 43 H 2.134963 8.059004 4.132738 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631943 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017904 46 H 4.248064 7.374730 6.209550 2.666752 3.061480 47 H 4.429976 8.567315 6.828814 3.905823 2.517677 48 H 3.069205 7.874695 5.717751 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310177 0.000000 38 H 4.711482 2.459585 0.000000 39 H 6.297332 4.956762 4.300709 0.000000 40 H 4.757453 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816697 10.106693 7.357366 5.450538 42 H 11.084967 12.244077 13.927732 11.594691 9.501898 43 H 9.709101 11.156535 13.133659 11.554035 9.237545 44 H 6.037520 7.109301 9.066275 8.305754 6.107562 45 H 4.817797 5.517078 7.341624 6.676293 4.594731 46 H 5.810674 6.875701 8.450144 6.369295 4.032621 47 H 5.372556 6.960247 8.855919 7.529313 5.142408 48 H 6.701209 8.108445 9.920198 8.081955 5.695502 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550838 5.138577 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434817935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000013 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2070 699. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000197 -0.000001149 -0.000000785 2 9 -0.000000066 -0.000000318 -0.000000219 3 9 0.000001028 0.000001375 0.000000605 4 8 0.000000298 0.000000372 0.000000166 5 7 -0.000000627 0.000000152 0.000000782 6 7 -0.000000958 0.000000567 0.000000570 7 7 -0.000000744 0.000000911 0.000001138 8 7 0.000000046 -0.000000354 -0.000000389 9 7 -0.000000265 0.000000129 0.000000174 10 6 -0.000001084 0.000000723 0.000001141 11 6 -0.000000983 0.000000400 0.000000795 12 6 -0.000000393 0.000000031 0.000000169 13 6 0.000000063 -0.000000018 0.000000013 14 6 0.000000337 -0.000000300 -0.000000482 15 6 0.000000867 -0.000000229 -0.000000601 16 6 0.000000274 -0.000000692 -0.000000402 17 6 -0.000000257 -0.000001141 -0.000000750 18 6 -0.000000095 -0.000000624 -0.000000599 19 6 -0.000000289 -0.000000000 0.000000022 20 6 -0.000000187 -0.000000501 -0.000000310 21 6 -0.000000409 -0.000000838 -0.000000302 22 6 -0.000000483 -0.000000620 -0.000000313 23 6 -0.000000143 -0.000000221 0.000000015 24 6 0.000000156 0.000000057 0.000000110 25 6 0.000000165 -0.000000047 -0.000000204 26 6 0.000000306 0.000000297 0.000000100 27 6 0.000000583 0.000000732 0.000000331 28 6 0.000000779 0.000000964 0.000000350 29 6 0.000000672 0.000000746 0.000000284 30 6 0.000000376 0.000000319 0.000000078 31 6 0.000000225 0.000000101 -0.000000069 32 1 -0.000001145 0.000000996 0.000001305 33 1 -0.000000770 0.000000503 0.000000635 34 1 0.000000170 0.000000203 0.000000060 35 1 0.000000176 -0.000000556 -0.000000533 36 1 -0.000000409 -0.000001387 -0.000000936 37 1 -0.000000649 -0.000001153 -0.000000571 38 1 -0.000000717 -0.000000839 -0.000000360 39 1 0.000000325 0.000000436 0.000000150 40 1 0.000000387 0.000000130 -0.000000072 41 1 0.000000659 0.000000906 0.000000407 42 1 0.000000817 0.000000935 0.000000340 43 1 0.000000312 0.000000138 -0.000000041 44 1 -0.000000635 -0.000000290 0.000000076 45 1 -0.000000635 -0.000000289 0.000000030 46 1 0.000001039 0.000000027 -0.000000461 47 1 0.000001036 -0.000000508 -0.000000885 48 1 0.000001043 -0.000000072 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 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 0.000000211 RMS 0.000000043 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 78 DE= -2.59D-11 DEPred=-7.63D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00188 0.00239 0.00322 0.00348 0.00767 Eigenvalues --- 0.00974 0.01096 0.01317 0.01457 0.01635 Eigenvalues --- 0.01806 0.01886 0.02035 0.02063 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02205 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02260 0.02265 0.02287 0.02300 0.02374 Eigenvalues --- 0.02456 0.02493 0.02717 0.03213 0.04383 Eigenvalues --- 0.04766 0.04794 0.05125 0.05429 0.05547 Eigenvalues --- 0.05626 0.06011 0.06396 0.06632 0.07330 Eigenvalues --- 0.07698 0.08351 0.08502 0.09559 0.12667 Eigenvalues --- 0.15267 0.15549 0.15834 0.15931 0.15983 Eigenvalues --- 0.15999 0.16003 0.16004 0.16010 0.16015 Eigenvalues --- 0.16023 0.16072 0.16169 0.16797 0.18704 Eigenvalues --- 0.19111 0.19392 0.20776 0.21938 0.22117 Eigenvalues --- 0.22246 0.22994 0.23402 0.23618 0.23829 Eigenvalues --- 0.24137 0.24682 0.24775 0.24943 0.24999 Eigenvalues --- 0.25049 0.25250 0.25801 0.26095 0.27033 Eigenvalues --- 0.27513 0.29152 0.29373 0.30508 0.31470 Eigenvalues --- 0.32046 0.33770 0.34136 0.34432 0.34512 Eigenvalues --- 0.34570 0.34662 0.34714 0.34828 0.35347 Eigenvalues --- 0.35422 0.35455 0.35489 0.35498 0.35550 Eigenvalues --- 0.35669 0.35969 0.36028 0.36278 0.37203 Eigenvalues --- 0.39289 0.40508 0.41204 0.42417 0.42607 Eigenvalues --- 0.43140 0.43986 0.45533 0.45901 0.46742 Eigenvalues --- 0.46879 0.46969 0.47078 0.47342 0.47882 Eigenvalues --- 0.47931 0.48209 0.49338 0.52050 0.52452 Eigenvalues --- 0.53461 0.53956 0.54560 0.56331 0.59569 Eigenvalues --- 0.64121 0.67935 1.27105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.17251040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34848 0.65152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 0.00000 -0.00000 2.61684 R51 2.04938 0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 -0.00000 0.00000 -0.00000 1.86224 A3 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 -0.00000 0.00000 1.78584 A7 1.78401 -0.00000 -0.00000 0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 0.00000 2.01239 A10 2.12075 0.00000 -0.00000 0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 -0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 0.00000 1.90983 A25 1.91248 -0.00000 -0.00000 0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 0.00000 -0.00000 1.91142 A31 1.90451 0.00000 -0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 0.00000 -0.00000 1.89074 A39 1.98197 0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 -0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 -0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 -0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A53 2.07678 -0.00000 -0.00000 0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.564884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972133 6.683885 2 9 0 -2.022715 10.800292 2.799960 3 9 0 2.363352 9.401665 -0.057880 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115810 11.188028 5.100698 6 7 0 2.092491 10.915192 5.989035 7 7 0 2.736834 12.567171 4.584381 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757615 4.217057 11.984187 10 6 0 3.038579 11.766979 5.638116 11 6 0 1.518626 12.169512 4.271780 12 6 0 -0.113283 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348435 8.333695 4.370287 15 6 0 -1.349792 7.107172 3.450946 16 6 0 -1.467939 7.888969 5.800948 17 6 0 -2.181505 7.280191 8.044545 18 6 0 -0.860944 7.037298 7.767576 19 6 0 2.977498 4.699697 11.271015 20 6 0 0.126033 6.446915 8.681544 21 6 0 -0.110925 6.377380 10.061340 22 6 0 0.818098 5.803895 10.912874 23 6 0 2.015372 5.291672 10.394973 24 6 0 2.267395 5.364811 9.019367 25 6 0 1.329215 5.937612 8.175656 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172041 9.309951 1.960955 28 6 0 1.278442 9.746377 0.649444 29 6 0 0.303694 10.525242 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979987 11.816110 6.168295 33 1 0 0.898792 12.558097 3.475564 34 1 0 0.937435 8.020062 5.322183 35 1 0 -2.212722 8.960740 4.132445 36 1 0 -2.731551 7.071913 8.950873 37 1 0 -1.022453 6.792006 10.479762 38 1 0 0.628962 5.756684 11.979925 39 1 0 3.195447 4.970118 8.619781 40 1 0 1.519422 5.989353 7.109480 41 1 0 1.954074 8.706417 2.404508 42 1 0 0.422935 10.848261 -0.982151 43 1 0 -1.610940 11.481374 0.373717 44 1 0 -0.936742 11.089839 4.817265 45 1 0 -0.268733 10.108207 6.135431 46 1 0 -0.459641 6.501017 3.633317 47 1 0 -2.235861 6.493283 3.632626 48 1 0 -1.352902 7.413217 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895334 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428743 3.910764 5.599856 2.830064 0.000000 6 N 5.889411 5.207525 6.239336 3.088713 1.348142 7 N 7.615179 5.381387 5.631209 4.453842 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355304 9 N 9.345456 12.692566 13.184670 9.037285 10.146724 10 C 7.175860 5.882713 6.204435 4.042415 2.078711 11 C 6.595902 4.072115 5.207734 3.765391 1.346356 12 C 4.081863 3.015544 5.818298 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840993 15 C 3.714431 3.809954 5.600357 2.946548 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248518 17 C 1.714133 6.318386 9.529201 4.990240 5.899976 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574894 12.281268 8.002258 9.145334 20 C 3.981020 7.626404 9.492822 4.770564 6.023311 21 C 4.698408 8.714627 10.847440 6.093169 7.018203 22 C 6.072019 9.942514 11.648571 6.981173 7.928362 23 C 6.761971 10.214464 11.237227 6.787205 7.975311 24 C 6.292201 9.307552 9.934879 5.628969 7.112804 25 C 4.977261 7.986188 8.992231 4.490052 6.088332 26 C 5.254875 2.374472 3.622399 2.352801 3.023926 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681716 29 C 7.825730 3.615655 2.348484 4.938827 5.162395 30 C 6.908512 2.342898 3.605784 4.790581 4.731322 31 C 5.588275 1.354314 4.064524 3.680152 3.700755 32 H 7.951312 6.957729 6.870831 4.772578 3.120538 33 H 6.798871 3.475848 4.959156 4.242352 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180705 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227516 10.608648 6.054375 6.824107 37 H 4.422724 8.720450 11.371715 6.593321 7.268529 38 H 6.770981 10.804681 12.696564 8.003223 8.778399 39 H 7.117953 9.751434 9.779202 5.816446 7.441186 40 H 4.918269 7.366399 7.982928 3.637284 5.587874 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131604 43 H 7.345505 2.553446 4.506269 5.759951 5.464939 44 H 4.159709 2.309262 6.124344 3.357273 2.074354 45 H 3.480445 3.831553 6.766400 2.732968 2.038050 46 H 4.210513 4.649888 5.477955 2.605013 5.157842 47 H 3.467483 4.391935 6.575050 3.931239 5.952275 48 H 4.608109 3.475539 4.880063 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393858 0.000000 9 N 9.142183 11.203728 7.629444 0.000000 10 C 1.320518 1.357098 5.688204 9.888931 0.000000 11 C 2.202635 1.319046 5.642834 11.302028 2.083065 12 C 2.424727 3.598270 3.370553 10.047372 3.463700 13 C 3.299931 4.399371 2.972979 10.018956 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913521 3.170741 10.356379 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975399 8.007181 2.305106 7.757365 7.291875 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204568 10.327930 6.484383 1.161955 9.037685 20 C 5.575129 7.814125 2.460772 5.391485 6.785901 21 C 6.483089 8.741871 3.729975 4.830108 7.650624 22 C 7.210661 9.459031 4.874382 3.508066 8.265106 23 C 7.144384 9.338971 5.086785 2.591488 8.099645 24 C 6.326155 8.471332 4.247749 3.511162 7.281163 25 C 5.490010 7.670052 2.867021 4.833461 6.583506 26 C 4.052583 4.377410 4.430648 11.359815 4.677861 27 C 4.432770 4.465470 5.192092 11.536375 4.800256 28 C 5.526304 5.056433 6.541477 12.852863 5.662841 29 C 6.218788 5.539668 7.211679 13.937242 6.347832 30 C 5.954703 5.464544 6.689221 13.801449 6.255251 31 C 4.940245 4.905892 5.362567 12.578083 5.471471 32 H 2.099149 2.149025 6.299701 9.571815 1.081551 33 H 3.231344 2.146615 6.146479 12.253264 3.143435 34 H 3.187573 4.945542 1.946078 8.173039 4.307436 35 H 5.079534 6.140740 3.321553 10.945196 6.141513 36 H 6.842123 8.897603 3.348333 7.711062 8.143242 37 H 6.846179 9.068643 4.070300 5.634067 8.042628 38 H 8.040080 10.272289 5.833905 3.486967 9.063577 39 H 6.594032 8.614523 4.888418 3.493189 7.423763 40 H 5.084063 7.150238 2.517609 5.649187 6.152537 41 H 4.212681 4.502219 4.937282 10.732072 4.582511 42 H 7.168635 6.268577 8.285431 14.940511 7.177295 43 H 6.750389 6.149129 7.447539 14.710360 7.029473 44 H 3.252660 3.966346 4.092031 10.983483 4.115275 45 H 2.499607 4.181590 2.757100 9.226325 3.733250 46 H 5.616736 6.922442 2.988372 9.630096 6.632278 47 H 6.621222 7.907316 3.466603 10.528606 7.723573 48 H 6.082932 6.931982 4.178297 11.320466 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199318 4.781314 4.814830 3.912039 4.671492 18 C 6.650004 4.379668 4.270401 3.668769 4.344785 19 C 10.340006 8.969265 8.934649 8.918503 9.256071 20 C 7.357543 5.361034 5.284902 4.931626 5.474775 21 C 8.350043 6.404410 6.529795 6.143833 6.764961 22 C 9.225830 7.485390 7.597314 7.341608 7.879001 23 C 9.221981 7.678024 7.633456 7.540952 7.927162 24 C 8.330918 6.832277 6.601547 6.595638 6.864924 25 C 7.356133 5.632171 5.345031 5.233723 5.555883 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692847 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768735 4.660625 29 C 4.694485 5.077069 4.349244 5.121834 5.100187 30 C 4.385032 4.390930 3.847890 4.419906 4.641343 31 C 3.694945 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319614 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120556 5.739818 5.874175 4.948421 5.670952 37 H 8.597307 6.555488 6.819611 6.309418 7.043489 38 H 10.066348 8.347886 8.559976 8.273915 8.859050 39 H 8.576019 7.290282 6.944095 7.072391 7.207153 40 H 6.800507 5.141264 4.625523 4.606921 4.781922 41 H 3.958452 3.814231 2.720998 3.861318 3.816824 42 H 5.527208 6.124726 5.433032 6.173280 6.065530 43 H 5.046049 5.072062 4.696866 5.094051 5.354547 44 H 2.737166 1.091734 2.187177 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169096 46 H 6.037633 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429535 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760966 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552614 12.926352 9.551940 30 C 5.866608 8.207757 7.960501 12.739921 9.094976 31 C 4.524247 6.845509 6.606872 11.496176 7.764935 32 H 6.725866 7.877744 6.987800 8.813970 7.070900 33 H 5.727965 7.630210 7.210912 11.262527 8.065105 34 H 2.456059 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937507 37 H 4.826291 2.740804 2.728040 4.582952 2.161410 38 H 6.864647 5.070208 4.647975 2.671216 3.407150 39 H 6.181641 5.880386 4.631824 2.673887 3.406765 40 H 3.774271 4.029574 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764535 8.659183 13.630701 9.868274 44 H 3.390483 5.145696 5.013299 9.889696 6.133424 45 H 2.544600 3.911660 3.527760 8.134139 4.477007 46 H 2.764363 4.799047 4.188166 8.566977 5.082375 47 H 2.690588 4.481875 4.391374 9.420247 5.574251 48 H 3.434104 5.704705 5.401274 10.236047 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038601 9.082120 9.040803 7.933327 6.720647 27 C 8.709891 9.620528 9.380322 8.159970 7.072473 28 C 10.092782 11.004230 10.740708 9.499040 8.435231 29 C 10.848352 11.859511 11.722819 10.536138 9.391050 30 C 10.325772 11.436399 11.462141 10.369935 9.136577 31 C 8.970666 10.104614 10.190678 9.150107 7.885571 32 H 7.840352 8.285849 8.018280 7.258157 6.753726 33 H 9.088081 10.046857 10.095836 9.184236 8.130618 34 H 5.124165 6.015103 5.859971 4.742185 3.554208 35 H 6.800228 8.070054 8.399888 7.542159 6.167024 36 H 2.929709 4.249392 5.271429 5.282835 4.286889 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265331 9.061312 8.689751 7.417605 6.431398 42 H 11.926125 12.926461 12.761289 11.554246 10.430783 43 H 11.052186 12.215065 12.324290 11.278346 10.012395 44 H 7.098561 8.256944 8.569980 7.791027 6.554296 45 H 5.418185 6.521677 6.823478 6.103183 4.910175 46 H 6.438661 7.423648 7.301246 6.143063 4.914292 47 H 6.771790 7.924894 8.077512 7.111240 5.801522 48 H 7.828308 8.929712 8.929466 7.816221 6.535087 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483815 7.257123 7.265018 33 H 3.118535 3.594323 4.004605 4.031078 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202088 37 H 8.338134 9.150186 10.519390 11.160747 10.513843 38 H 10.060631 10.644266 12.029932 12.855626 12.386488 39 H 8.159279 8.201724 9.487562 10.617625 10.592944 40 H 5.900338 6.136314 7.476989 8.482168 8.319593 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711455 6.130629 5.424678 46 H 3.320377 3.653669 4.738860 5.444907 5.226989 47 H 4.006636 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937915 4.899516 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842288 8.677262 8.559007 5.246697 5.201356 37 H 9.136164 8.297877 9.273498 5.652424 6.812385 38 H 11.039085 9.039969 10.892941 7.038718 8.940027 39 H 9.449527 7.313884 9.450662 5.027418 8.081432 40 H 7.127298 6.394631 7.532524 2.767114 5.623236 41 H 3.368335 5.285887 4.134757 3.165038 4.518034 42 H 3.389608 8.044764 4.798041 6.928784 6.055453 43 H 2.134963 8.059010 4.132740 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574911 45 H 4.098062 4.579261 3.799995 2.544908 3.017901 46 H 4.248061 7.374729 6.209545 2.666756 3.061480 47 H 4.429976 8.567314 6.828813 3.905825 2.517678 48 H 3.069203 7.874697 5.717749 3.760575 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310166 0.000000 38 H 4.711478 2.459584 0.000000 39 H 6.297338 4.956762 4.300709 0.000000 40 H 4.757461 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816711 10.106703 7.357347 5.450515 42 H 11.084969 12.244092 13.927742 11.594674 9.501881 43 H 9.709104 11.156551 13.133670 11.554020 9.237530 44 H 6.037531 7.109331 9.066293 8.305727 6.107532 45 H 4.817807 5.517109 7.341643 6.676264 4.594696 46 H 5.810670 6.875699 8.450144 6.369312 4.032641 47 H 5.372548 6.960234 8.855912 7.529333 5.142432 48 H 6.701204 8.108444 9.920199 8.081967 5.695515 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492819 6.401564 6.062544 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816773 48 H 3.550839 5.138575 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436072355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000009 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2946 2780. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2291 2089. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000092 -0.000001148 -0.000000877 2 9 -0.000000045 -0.000000333 -0.000000239 3 9 0.000001036 0.000001381 0.000000597 4 8 0.000000264 0.000000369 0.000000157 5 7 -0.000000730 0.000000369 0.000000457 6 7 -0.000000800 0.000000392 0.000000829 7 7 -0.000001117 0.000000830 0.000001079 8 7 0.000000096 -0.000000403 -0.000000332 9 7 -0.000000199 0.000000072 0.000000237 10 6 -0.000000982 0.000000792 0.000001096 11 6 -0.000000749 0.000000552 0.000000789 12 6 -0.000000529 -0.000000119 0.000000156 13 6 0.000000101 0.000000067 -0.000000004 14 6 0.000000310 -0.000000345 -0.000000403 15 6 0.000000889 -0.000000225 -0.000000601 16 6 0.000000048 -0.000000553 -0.000000569 17 6 -0.000000187 -0.000001119 -0.000000776 18 6 -0.000000090 -0.000000710 -0.000000393 19 6 -0.000000315 0.000000032 0.000000006 20 6 -0.000000114 -0.000000511 -0.000000419 21 6 -0.000000448 -0.000000763 -0.000000432 22 6 -0.000000419 -0.000000638 -0.000000250 23 6 -0.000000144 -0.000000216 -0.000000078 24 6 0.000000069 0.000000081 0.000000017 25 6 0.000000135 -0.000000100 -0.000000075 26 6 0.000000316 0.000000302 0.000000081 27 6 0.000000576 0.000000747 0.000000312 28 6 0.000000755 0.000000958 0.000000401 29 6 0.000000677 0.000000749 0.000000272 30 6 0.000000388 0.000000313 0.000000065 31 6 0.000000212 0.000000095 -0.000000012 32 1 -0.000001143 0.000000985 0.000001324 33 1 -0.000000709 0.000000423 0.000000748 34 1 0.000000185 0.000000198 0.000000074 35 1 0.000000190 -0.000000579 -0.000000532 36 1 -0.000000392 -0.000001404 -0.000000914 37 1 -0.000000667 -0.000001093 -0.000000549 38 1 -0.000000706 -0.000000813 -0.000000315 39 1 0.000000294 0.000000406 0.000000175 40 1 0.000000362 0.000000110 -0.000000072 41 1 0.000000660 0.000000916 0.000000403 42 1 0.000000816 0.000000932 0.000000348 43 1 0.000000310 0.000000133 -0.000000041 44 1 -0.000000602 -0.000000293 0.000000069 45 1 -0.000000628 -0.000000275 0.000000092 46 1 0.000001032 0.000000020 -0.000000470 47 1 0.000001038 -0.000000507 -0.000000888 48 1 0.000001048 -0.000000075 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 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 0.000000100 RMS 0.000000023 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= 1.41D-11 DEPred=-1.56D-11 R=-9.01D-01 Trust test=-9.01D-01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00226 0.00263 0.00320 0.00359 0.00766 Eigenvalues --- 0.00980 0.01070 0.01324 0.01428 0.01635 Eigenvalues --- 0.01806 0.01885 0.02031 0.02063 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02204 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02262 0.02264 0.02288 0.02297 0.02372 Eigenvalues --- 0.02461 0.02493 0.02719 0.03212 0.04400 Eigenvalues --- 0.04758 0.04866 0.05113 0.05406 0.05540 Eigenvalues --- 0.05624 0.06009 0.06372 0.06595 0.07290 Eigenvalues --- 0.07679 0.08321 0.08487 0.09558 0.12640 Eigenvalues --- 0.15007 0.15533 0.15809 0.15926 0.15969 Eigenvalues --- 0.15997 0.16003 0.16004 0.16008 0.16013 Eigenvalues --- 0.16021 0.16062 0.16147 0.16722 0.18652 Eigenvalues --- 0.19101 0.19364 0.20842 0.21956 0.22149 Eigenvalues --- 0.22264 0.22998 0.23366 0.23592 0.23806 Eigenvalues --- 0.24138 0.24674 0.24783 0.24942 0.25002 Eigenvalues --- 0.25052 0.25243 0.25773 0.26079 0.27012 Eigenvalues --- 0.27384 0.29134 0.29336 0.30503 0.31495 Eigenvalues --- 0.32000 0.33785 0.34167 0.34405 0.34509 Eigenvalues --- 0.34563 0.34617 0.34716 0.34828 0.35350 Eigenvalues --- 0.35424 0.35455 0.35477 0.35497 0.35551 Eigenvalues --- 0.35670 0.35965 0.36006 0.36284 0.37109 Eigenvalues --- 0.39258 0.40522 0.41160 0.42419 0.42547 Eigenvalues --- 0.43121 0.43954 0.45536 0.45903 0.46723 Eigenvalues --- 0.46857 0.46941 0.47025 0.47333 0.47882 Eigenvalues --- 0.47925 0.48196 0.49193 0.52085 0.52582 Eigenvalues --- 0.53214 0.53924 0.54547 0.56295 0.59523 Eigenvalues --- 0.64020 0.67793 1.27033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-9.98750692D-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= 2.25856928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 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2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 -0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.644058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972143 6.683887 2 9 0 -2.022718 10.800284 2.799957 3 9 0 2.363362 9.401676 -0.057875 4 8 0 1.083669 8.433647 4.451400 5 7 0 1.115801 11.188035 5.100698 6 7 0 2.092485 10.915203 5.989032 7 7 0 2.736813 12.567192 4.584383 8 7 0 -0.483742 7.382291 6.488683 9 7 0 3.757606 4.217036 11.984185 10 6 0 3.038566 11.766998 5.638115 11 6 0 1.518608 12.169524 4.271783 12 6 0 -0.113287 10.433297 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348431 8.333689 4.370285 15 6 0 -1.349780 7.107165 3.450945 16 6 0 -1.467936 7.888966 5.800947 17 6 0 -2.181499 7.280201 8.044548 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977491 4.699680 11.271013 20 6 0 0.126035 6.446913 8.681543 21 6 0 -0.110907 6.377413 10.061343 22 6 0 0.818114 5.803923 10.912878 23 6 0 2.015368 5.291660 10.394972 24 6 0 2.267375 5.364765 9.019361 25 6 0 1.329198 5.937571 8.175650 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172047 9.309957 1.960958 28 6 0 1.278449 9.746383 0.649447 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979974 11.816134 6.168293 33 1 0 0.898770 12.558107 3.475570 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212719 8.960731 4.132439 36 1 0 -2.731543 7.071928 8.950878 37 1 0 -1.022419 6.792071 10.479768 38 1 0 0.628990 5.756739 11.979932 39 1 0 3.195413 4.970041 8.619771 40 1 0 1.519392 5.989286 7.109470 41 1 0 1.954081 8.706426 2.404512 42 1 0 0.422940 10.848264 -0.982149 43 1 0 -1.610941 11.481368 0.373715 44 1 0 -0.936750 11.089833 4.817265 45 1 0 -0.268736 10.108205 6.135431 46 1 0 -0.459627 6.501013 3.633321 47 1 0 -2.235847 6.493273 3.632623 48 1 0 -1.352886 7.413209 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895326 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428730 3.910762 5.599853 2.830066 0.000000 6 N 5.889401 5.207523 6.239329 3.088713 1.348142 7 N 7.615166 5.381382 5.631209 4.453848 2.190054 8 N 2.554263 5.259070 7.418985 2.777166 4.355310 9 N 9.345455 12.692570 13.184674 9.037289 10.146741 10 C 7.175849 5.882709 6.204429 4.042418 2.078711 11 C 6.595887 4.072110 5.207737 3.765397 1.346356 12 C 4.081849 3.015544 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714439 3.809955 5.600359 2.946547 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318380 9.529201 4.990238 5.899966 18 C 2.541608 6.339323 8.787723 4.090026 5.314918 19 C 8.186564 11.574897 12.281271 8.002261 9.145350 20 C 3.981020 7.626404 9.492823 4.770565 6.023315 21 C 4.698409 8.714617 10.847431 6.093158 7.018184 22 C 6.072019 9.942506 11.648564 6.981165 7.928349 23 C 6.761970 10.214466 11.237230 6.787208 7.975324 24 C 6.292199 9.307564 9.934892 5.628984 7.112842 25 C 4.977259 7.986200 8.992244 4.490068 6.088369 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908508 2.342898 3.605784 4.790581 4.731319 31 C 5.588270 1.354314 4.064524 3.680152 3.700752 32 H 7.951304 6.957726 6.870823 4.772580 3.120538 33 H 6.798854 3.475843 4.959165 4.242359 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227510 10.608648 6.054372 6.824095 37 H 4.422724 8.720428 11.371696 6.593300 7.268486 38 H 6.770982 10.804668 12.696551 8.003210 8.778373 39 H 7.117951 9.751454 9.779225 5.816471 7.441244 40 H 4.918265 7.366420 7.982952 3.637319 5.587937 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345500 2.553446 4.506269 5.759951 5.464936 44 H 4.159690 2.309263 6.124345 3.357273 2.074354 45 H 3.480431 3.831555 6.766399 2.732967 2.038050 46 H 4.210520 4.649890 5.477960 2.605012 5.157843 47 H 3.467497 4.391936 6.575052 3.931239 5.952275 48 H 4.608117 3.475543 4.880063 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393867 0.000000 9 N 9.142206 11.203758 7.629444 0.000000 10 C 1.320518 1.357098 5.688214 9.888961 0.000000 11 C 2.202635 1.319045 5.642841 11.302050 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463701 13 C 3.299930 4.399372 2.972981 10.018960 4.284464 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913524 3.170736 10.356371 6.764268 16 C 4.676546 6.406694 1.303203 8.889420 5.947621 17 C 5.975393 8.007172 2.305106 7.757364 7.291868 18 C 5.188841 7.325043 1.377267 6.860368 6.489283 19 C 8.204589 10.327956 6.484383 1.161955 9.037713 20 C 5.575137 7.814134 2.460772 5.391484 6.785912 21 C 6.483070 8.741851 3.729972 4.830108 7.650605 22 C 7.210649 9.459020 4.874380 3.508066 8.265095 23 C 7.144403 9.338993 5.086785 2.591488 8.099668 24 C 6.326203 8.471384 4.247751 3.511161 7.281219 25 C 5.490057 7.670101 2.867024 4.833461 6.583558 26 C 4.052579 4.377410 4.430649 11.359819 4.677859 27 C 4.432765 4.465471 5.192093 11.536379 4.800253 28 C 5.526297 5.056432 6.541477 12.852867 5.662835 29 C 6.218782 5.539664 7.211680 13.937246 6.347825 30 C 5.954698 5.464539 6.689221 13.801453 6.255245 31 C 4.940241 4.905888 5.362568 12.578087 5.471466 32 H 2.099149 2.149025 6.299713 9.571851 1.081551 33 H 3.231344 2.146615 6.146484 12.253283 3.143435 34 H 3.187578 4.945551 1.946080 8.173042 4.307443 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842115 8.897591 3.348333 7.711058 8.143233 37 H 6.846135 9.068595 4.070294 5.634068 8.042581 38 H 8.040053 10.272260 5.833902 3.486967 9.063548 39 H 6.594103 8.614602 4.888422 3.493188 7.423846 40 H 5.084139 7.150316 2.517615 5.649188 6.152619 41 H 4.212675 4.502223 4.937283 10.732076 4.582509 42 H 7.168628 6.268572 8.285431 14.940515 7.177288 43 H 6.750384 6.149122 7.447539 14.710364 7.029466 44 H 3.252660 3.966345 4.092032 10.983490 4.115275 45 H 2.499608 4.181590 2.757104 9.226333 3.733251 46 H 5.616736 6.922447 2.988365 9.630085 6.632281 47 H 6.621223 7.907318 3.466598 10.528596 7.723575 48 H 6.082929 6.931983 4.178292 11.320457 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520203 1.502948 2.479452 17 C 7.199307 4.781303 4.814826 3.912039 4.671497 18 C 6.650004 4.379665 4.270399 3.668768 4.344784 19 C 10.340026 8.969272 8.934652 8.918502 9.256064 20 C 7.357549 5.361035 5.284903 4.931625 5.474771 21 C 8.350023 6.404392 6.529784 6.143829 6.764962 22 C 9.225818 7.485377 7.597306 7.341605 7.879000 23 C 9.221997 7.678030 7.633458 7.540951 7.927155 24 C 8.330960 6.832301 6.601561 6.595640 6.864912 25 C 7.356174 5.632196 5.345046 5.233726 5.555871 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620878 3.664964 28 C 4.364700 4.718062 3.806380 4.768735 4.660627 29 C 4.694483 5.077069 4.349244 5.121834 5.100189 30 C 4.385029 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319621 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120542 5.739806 5.874170 4.948421 5.670958 37 H 8.597262 6.555450 6.819589 6.309410 7.043493 38 H 10.066320 8.347863 8.559962 8.273911 8.859052 39 H 8.576085 7.290320 6.944117 7.072395 7.207137 40 H 6.800574 5.141308 4.625552 4.606926 4.781904 41 H 3.958457 3.814230 2.720998 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065532 43 H 5.046045 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304061 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544733 7.379527 28 C 6.126220 8.528822 7.910997 11.881650 8.759517 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866607 8.207753 7.960499 12.739924 9.094976 31 C 4.524246 6.845504 6.606870 11.496179 7.764935 32 H 6.725869 7.877739 6.987805 8.814003 7.070913 33 H 5.727962 7.630197 7.210909 11.262544 8.065109 34 H 2.456059 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826286 2.740809 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945278 10.622947 43 H 6.510042 8.764531 8.659181 13.630704 9.868274 44 H 3.390477 5.145682 5.013293 9.889702 6.133422 45 H 2.544598 3.911648 3.527756 8.134146 4.477007 46 H 2.764362 4.799051 4.188164 8.566966 5.082369 47 H 2.690590 4.481885 4.391374 9.420238 5.574248 48 H 3.434104 5.704710 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038590 9.082112 9.040806 7.933340 6.720661 27 C 8.709881 9.620520 9.380324 8.159983 7.072487 28 C 10.092773 11.004223 10.740710 9.499053 8.435244 29 C 10.848342 11.859503 11.722822 10.536151 9.391062 30 C 10.325762 11.436391 11.462144 10.369947 9.136589 31 C 8.970655 10.104606 10.190680 9.150120 7.885583 32 H 7.840334 8.285839 8.018307 7.258219 6.753784 33 H 9.088061 10.046844 10.095849 9.184273 8.130653 34 H 5.124154 6.015095 5.859973 4.742199 3.554225 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929713 4.249394 5.271426 5.282828 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265322 9.061304 8.689754 7.417619 6.431412 42 H 11.926115 12.926454 12.761291 11.554259 10.430795 43 H 11.052176 12.215058 12.324292 11.278357 10.012406 44 H 7.098540 8.256930 8.569984 7.791048 6.554317 45 H 5.418164 6.521662 6.823483 6.103206 4.910201 46 H 6.438660 7.423645 7.301236 6.143046 4.914276 47 H 6.771798 7.924897 8.077504 7.111223 5.801504 48 H 7.828307 8.929709 8.929458 7.816210 6.535076 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645090 6.483808 7.257114 7.265011 33 H 3.118538 3.594330 4.004612 4.031082 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312987 9.599296 10.021856 9.202085 37 H 8.338113 9.150167 10.519371 11.160727 10.513822 38 H 10.060617 10.644252 12.029919 12.855613 12.386474 39 H 8.159301 8.201748 9.487584 10.617647 10.592964 40 H 5.900364 6.136340 7.477013 8.482191 8.319615 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653673 4.738865 5.444912 5.226993 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663787 3.188631 3.929215 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937922 4.899523 0.000000 35 H 2.823114 7.116705 4.801454 3.496261 0.000000 36 H 7.842284 8.677254 8.558991 5.246694 5.201356 37 H 9.136143 8.297830 9.273454 5.652405 6.812377 38 H 11.039071 9.039940 10.892914 7.038706 8.940024 39 H 9.449548 7.313978 9.450721 5.027441 8.081438 40 H 7.127321 6.394719 7.532583 2.767149 5.623242 41 H 3.368335 5.285884 4.134766 3.165038 4.518034 42 H 3.389608 8.044755 4.798044 6.928784 6.055452 43 H 2.134963 8.059003 4.132737 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017904 46 H 4.248065 7.374731 6.209551 2.666752 3.061480 47 H 4.429977 8.567316 6.828814 3.905822 2.517677 48 H 3.069206 7.874695 5.717752 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310180 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297330 4.956762 4.300709 0.000000 40 H 4.757452 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816693 10.106690 7.357372 5.450544 42 H 11.084967 12.244072 13.927729 11.594696 9.501903 43 H 9.709100 11.156530 13.133656 11.554040 9.237550 44 H 6.037515 7.109292 9.066269 8.305762 6.107570 45 H 4.817794 5.517069 7.341618 6.676301 4.594741 46 H 5.810675 6.875702 8.450144 6.369291 4.032616 47 H 5.372559 6.960250 8.855921 7.529307 5.142401 48 H 6.701210 8.108446 9.920198 8.081952 5.695499 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062548 4.763050 4.394181 47 H 4.895079 6.879769 5.990999 4.921320 4.816774 48 H 3.550837 5.138577 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434585042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000012 0.000008 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000135 -0.000001167 -0.000000794 2 9 -0.000000062 -0.000000324 -0.000000220 3 9 0.000001029 0.000001376 0.000000604 4 8 0.000000325 0.000000387 0.000000122 5 7 -0.000000766 0.000000219 0.000000668 6 7 -0.000000863 0.000000479 0.000000714 7 7 -0.000000873 0.000000806 0.000001208 8 7 0.000000095 -0.000000357 -0.000000451 9 7 -0.000000279 0.000000134 0.000000167 10 6 -0.000001019 0.000000854 0.000001022 11 6 -0.000000823 0.000000473 0.000000776 12 6 -0.000000423 -0.000000034 0.000000133 13 6 0.000000035 -0.000000005 0.000000012 14 6 0.000000351 -0.000000309 -0.000000450 15 6 0.000000846 -0.000000218 -0.000000595 16 6 0.000000166 -0.000000636 -0.000000449 17 6 -0.000000289 -0.000001110 -0.000000777 18 6 -0.000000129 -0.000000664 -0.000000468 19 6 -0.000000193 -0.000000055 0.000000102 20 6 -0.000000158 -0.000000504 -0.000000334 21 6 -0.000000428 -0.000000822 -0.000000324 22 6 -0.000000523 -0.000000601 -0.000000297 23 6 -0.000000165 -0.000000208 -0.000000019 24 6 0.000000145 0.000000066 0.000000054 25 6 0.000000157 -0.000000051 -0.000000187 26 6 0.000000307 0.000000295 0.000000095 27 6 0.000000590 0.000000731 0.000000324 28 6 0.000000759 0.000000977 0.000000353 29 6 0.000000687 0.000000739 0.000000278 30 6 0.000000386 0.000000312 0.000000083 31 6 0.000000208 0.000000115 -0.000000068 32 1 -0.000001169 0.000000978 0.000001311 33 1 -0.000000769 0.000000483 0.000000658 34 1 0.000000165 0.000000182 0.000000101 35 1 0.000000186 -0.000000558 -0.000000531 36 1 -0.000000398 -0.000001386 -0.000000939 37 1 -0.000000650 -0.000001140 -0.000000563 38 1 -0.000000709 -0.000000835 -0.000000334 39 1 0.000000338 0.000000417 0.000000152 40 1 0.000000388 0.000000123 -0.000000092 41 1 0.000000664 0.000000905 0.000000412 42 1 0.000000816 0.000000933 0.000000347 43 1 0.000000310 0.000000135 -0.000000040 44 1 -0.000000637 -0.000000279 0.000000072 45 1 -0.000000631 -0.000000292 0.000000072 46 1 0.000001050 0.000000019 -0.000000462 47 1 0.000001044 -0.000000508 -0.000000888 48 1 0.000001046 -0.000000076 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 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 0.000000102 RMS 0.000000027 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= 2.77D-11 DEPred=-5.64D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00224 0.00240 0.00321 0.00349 0.00767 Eigenvalues --- 0.00976 0.01082 0.01321 0.01445 0.01636 Eigenvalues --- 0.01806 0.01885 0.02033 0.02062 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02204 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02261 0.02264 0.02287 0.02299 0.02374 Eigenvalues --- 0.02456 0.02493 0.02717 0.03212 0.04388 Eigenvalues --- 0.04762 0.04816 0.05122 0.05417 0.05545 Eigenvalues --- 0.05624 0.06009 0.06388 0.06614 0.07299 Eigenvalues --- 0.07693 0.08335 0.08493 0.09556 0.12658 Eigenvalues --- 0.15206 0.15535 0.15819 0.15931 0.15982 Eigenvalues --- 0.15998 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16022 0.16056 0.16161 0.16798 0.18691 Eigenvalues --- 0.19108 0.19370 0.20780 0.21949 0.22126 Eigenvalues --- 0.22254 0.22990 0.23384 0.23600 0.23821 Eigenvalues --- 0.24139 0.24684 0.24783 0.24938 0.24997 Eigenvalues --- 0.25056 0.25250 0.25786 0.26103 0.27027 Eigenvalues --- 0.27471 0.29144 0.29365 0.30518 0.31472 Eigenvalues --- 0.32002 0.33750 0.34112 0.34411 0.34506 Eigenvalues --- 0.34571 0.34634 0.34717 0.34827 0.35348 Eigenvalues --- 0.35423 0.35455 0.35484 0.35497 0.35549 Eigenvalues --- 0.35669 0.35967 0.36021 0.36272 0.37173 Eigenvalues --- 0.39293 0.40497 0.41184 0.42415 0.42593 Eigenvalues --- 0.43119 0.43984 0.45533 0.45890 0.46599 Eigenvalues --- 0.46856 0.46969 0.47017 0.47338 0.47833 Eigenvalues --- 0.47904 0.48206 0.49234 0.52061 0.52606 Eigenvalues --- 0.53326 0.53934 0.54545 0.56307 0.59537 Eigenvalues --- 0.64066 0.67866 1.27045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.69806643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23958283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 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2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.303402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961298 7.972128 6.683884 2 9 0 -2.022713 10.800298 2.799963 3 9 0 2.363345 9.401657 -0.057885 4 8 0 1.083663 8.433640 4.451396 5 7 0 1.115818 11.188023 5.100697 6 7 0 2.092495 10.915187 5.989037 7 7 0 2.736848 12.567158 4.584380 8 7 0 -0.483746 7.382301 6.488687 9 7 0 3.757622 4.217073 11.984189 10 6 0 3.038587 11.766968 5.638118 11 6 0 1.518639 12.169503 4.271777 12 6 0 -0.113278 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348438 8.333698 4.370288 15 6 0 -1.349801 7.107177 3.450945 16 6 0 -1.467941 7.888970 5.800949 17 6 0 -2.181509 7.280184 8.044543 18 6 0 -0.860946 7.037297 7.767576 19 6 0 2.977502 4.699709 11.271017 20 6 0 0.126032 6.446916 8.681545 21 6 0 -0.110937 6.377358 10.061338 22 6 0 0.818088 5.803876 10.912873 23 6 0 2.015375 5.291679 10.394975 24 6 0 2.267408 5.364842 9.019372 25 6 0 1.329227 5.937639 8.175660 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172037 9.309947 1.960953 28 6 0 1.278438 9.746373 0.649441 29 6 0 0.303690 10.525241 0.045847 30 6 0 -0.815981 10.874536 0.793111 31 6 0 -0.919922 10.436973 2.102817 32 1 0 3.979994 11.816097 6.168299 33 1 0 0.898808 12.558088 3.475559 34 1 0 0.937433 8.020061 5.322182 35 1 0 -2.212723 8.960747 4.132449 36 1 0 -2.731556 7.071903 8.950869 37 1 0 -1.022476 6.791962 10.479758 38 1 0 0.628942 5.756647 11.979920 39 1 0 3.195470 4.970169 8.619788 40 1 0 1.519442 5.989397 7.109486 41 1 0 1.954068 8.706411 2.404504 42 1 0 0.422931 10.848260 -0.982152 43 1 0 -1.610940 11.481378 0.373719 44 1 0 -0.936736 11.089842 4.817265 45 1 0 -0.268729 10.108207 6.135430 46 1 0 -0.459651 6.501019 3.633314 47 1 0 -2.235871 6.493290 3.632627 48 1 0 -1.352913 7.413224 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895338 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786257 0.000000 5 N 5.428751 3.910765 5.599857 2.830063 0.000000 6 N 5.889417 5.207526 6.239342 3.088714 1.348142 7 N 7.615188 5.381390 5.631210 4.453839 2.190054 8 N 2.554263 5.259069 7.418985 2.777164 4.355300 9 N 9.345456 12.692563 13.184668 9.037282 10.146711 10 C 7.175867 5.882715 6.204442 4.042415 2.078711 11 C 6.595912 4.072117 5.207732 3.765387 1.346356 12 C 4.081871 3.015543 5.818299 2.420415 1.442326 13 C 4.030193 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714426 3.809952 5.600355 2.946549 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248519 17 C 1.714132 6.318389 9.529202 4.990242 5.899983 18 C 2.541608 6.339326 8.787724 4.090028 5.314919 19 C 8.186566 11.574891 12.281267 8.002256 9.145324 20 C 3.981020 7.626404 9.492823 4.770565 6.023308 21 C 4.698408 8.714634 10.847448 6.093177 7.018218 22 C 6.072019 9.942519 11.648578 6.981179 7.928371 23 C 6.761972 10.214462 11.237227 6.787203 7.975303 24 C 6.292202 9.307544 9.934872 5.628959 7.112779 25 C 4.977262 7.986180 8.992224 4.490041 6.088307 26 C 5.254878 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026918 4.681718 29 C 7.825731 3.615655 2.348485 4.938827 5.162397 30 C 6.908514 2.342898 3.605784 4.790582 4.731323 31 C 5.588278 1.354314 4.064524 3.680152 3.700756 32 H 7.951318 6.957732 6.870840 4.772578 3.120538 33 H 6.798882 3.475851 4.959148 4.242346 2.136643 34 H 4.129967 4.780562 5.734733 0.975039 3.180702 35 H 2.836821 2.279379 6.220426 3.353466 4.120370 36 H 2.449981 7.227519 10.608649 6.054377 6.824116 37 H 4.422723 8.720463 11.371728 6.593336 7.268559 38 H 6.770981 10.804689 12.696575 8.003233 8.778417 39 H 7.117954 9.751421 9.779188 5.816429 7.441147 40 H 4.918271 7.366385 7.982913 3.637262 5.587832 41 H 6.558437 4.511712 2.591184 2.240932 3.759059 42 H 8.859642 4.504206 2.590779 5.982508 6.131605 43 H 7.345508 2.553446 4.506269 5.759952 5.464941 44 H 4.159719 2.309262 6.124344 3.357273 2.074355 45 H 3.480454 3.831552 6.766401 2.732968 2.038050 46 H 4.210508 4.649886 5.477952 2.605014 5.157841 47 H 3.467474 4.391934 6.575049 3.931240 5.952274 48 H 4.608104 3.475537 4.880062 3.343436 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400903 6.393853 0.000000 9 N 9.142168 11.203709 7.629444 0.000000 10 C 1.320518 1.357098 5.688198 9.888911 0.000000 11 C 2.202635 1.319046 5.642831 11.302013 2.083065 12 C 2.424726 3.598270 3.370551 10.047365 3.463700 13 C 3.299933 4.399370 2.972979 10.018953 4.284465 14 C 4.596134 5.887069 2.477996 10.049375 5.713206 15 C 5.726452 6.913521 3.170745 10.356386 6.764269 16 C 4.676544 6.406694 1.303203 8.889420 5.947619 17 C 5.975404 8.007188 2.305106 7.757366 7.291880 18 C 5.188838 7.325041 1.377267 6.860369 6.489279 19 C 8.204554 10.327913 6.484382 1.161955 9.037668 20 C 5.575124 7.814121 2.460772 5.391485 6.785895 21 C 6.483103 8.741886 3.729977 4.830108 7.650638 22 C 7.210670 9.459040 4.874383 3.508066 8.265114 23 C 7.144373 9.338958 5.086785 2.591488 8.099631 24 C 6.326125 8.471298 4.247747 3.511161 7.281128 25 C 5.489980 7.670021 2.867019 4.833461 6.583473 26 C 4.052586 4.377411 4.430648 11.359812 4.677865 27 C 4.432775 4.465470 5.192092 11.536373 4.800261 28 C 5.526310 5.056435 6.541477 12.852861 5.662846 29 C 6.218793 5.539671 7.211679 13.937240 6.347837 30 C 5.954707 5.464548 6.689221 13.801446 6.255256 31 C 4.940248 4.905895 5.362567 12.578080 5.471474 32 H 2.099149 2.149025 6.299695 9.571792 1.081551 33 H 3.231344 2.146615 6.146476 12.253250 3.143435 34 H 3.187572 4.945538 1.946078 8.173036 4.307433 35 H 5.079533 6.140741 3.321553 10.945195 6.141513 36 H 6.842130 8.897612 3.348334 7.711065 8.143249 37 H 6.846210 9.068676 4.070304 5.634066 8.042661 38 H 8.040100 10.272310 5.833907 3.486967 9.063598 39 H 6.593985 8.614470 4.888415 3.493189 7.423709 40 H 5.084014 7.150188 2.517605 5.649187 6.152484 41 H 4.212687 4.502219 4.937282 10.732070 4.582516 42 H 7.168640 6.268580 8.285431 14.940509 7.177301 43 H 6.750392 6.149133 7.447539 14.710357 7.029477 44 H 3.252659 3.966347 4.092030 10.983476 4.115275 45 H 2.499605 4.181590 2.757097 9.226318 3.733249 46 H 5.616739 6.922440 2.988377 9.630105 6.632279 47 H 6.621222 7.907316 3.466607 10.528614 7.723573 48 H 6.082934 6.931982 4.178301 11.320473 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915066 2.558298 1.532824 0.000000 16 C 5.438841 2.965326 2.520204 1.502949 2.479451 17 C 7.199326 4.781321 4.814833 3.912039 4.671489 18 C 6.650006 4.379671 4.270402 3.668770 4.344786 19 C 10.339993 8.969259 8.934646 8.918503 9.256078 20 C 7.357540 5.361034 5.284903 4.931627 5.474778 21 C 8.350058 6.404423 6.529803 6.143836 6.764962 22 C 9.225840 7.485399 7.597320 7.341610 7.879003 23 C 9.221971 7.678020 7.633454 7.540952 7.927167 24 C 8.330890 6.832260 6.601538 6.595637 6.864933 25 C 7.356107 5.632154 5.345021 5.233722 5.555892 26 C 3.298953 2.513351 1.523504 2.534425 2.996704 27 C 3.692845 3.577505 2.531400 3.620877 3.664961 28 C 4.364697 4.718063 3.806380 4.768734 4.660624 29 C 4.694484 5.077069 4.349244 5.121834 5.100185 30 C 4.385033 4.390930 3.847890 4.419906 4.641341 31 C 3.694947 3.108596 2.562016 3.122309 3.617981 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862499 3.565361 4.867866 5.896548 34 H 4.319609 2.641005 1.922197 2.495932 3.092947 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120566 5.739826 5.874178 4.948420 5.670949 37 H 8.597339 6.555513 6.819626 6.309423 7.043487 38 H 10.066367 8.347901 8.559986 8.273918 8.859050 39 H 8.575976 7.290256 6.944079 7.072388 7.207165 40 H 6.800464 5.141234 4.625504 4.606918 4.781936 41 H 3.958449 3.814232 2.720999 3.861317 3.816823 42 H 5.527208 6.124726 5.433032 6.173280 6.065528 43 H 5.046052 5.072062 4.696866 5.094051 5.354545 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037630 4.212891 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028171 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155850 3.760968 2.484479 3.718940 1.401057 26 C 3.860924 6.241458 5.756235 10.303387 6.767302 27 C 4.871779 7.237146 6.558570 10.544728 7.379528 28 C 6.126220 8.528825 7.910999 11.881646 8.759517 29 C 6.573416 8.982524 8.552615 12.926350 9.551941 30 C 5.866609 8.207759 7.960502 12.739919 9.094976 31 C 4.524248 6.845511 6.606873 11.496173 7.764936 32 H 6.725865 7.877748 6.987797 8.813949 7.070893 33 H 5.727966 7.630219 7.210914 11.262516 8.065103 34 H 2.456059 4.205527 3.190602 7.111628 3.797166 35 H 2.118325 4.257904 4.329101 9.800716 5.699421 36 H 3.490891 1.080445 2.213721 6.603313 2.937508 37 H 4.826294 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070206 4.647975 2.671216 3.407150 39 H 6.181638 5.880389 4.631824 2.673887 3.406765 40 H 3.774269 4.029578 2.682802 4.594298 2.149950 41 H 4.890214 7.137728 6.282738 9.783462 6.917245 42 H 7.638275 10.049651 9.629617 13.945274 10.622947 43 H 6.510044 8.764538 8.659184 13.630698 9.868274 44 H 3.390486 5.145705 5.013302 9.889690 6.133424 45 H 2.544601 3.911669 3.527762 8.134133 4.477006 46 H 2.764363 4.799045 4.188169 8.566986 5.082380 47 H 2.690588 4.481870 4.391374 9.420254 5.574253 48 H 3.434104 5.704703 5.401276 10.236054 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038609 9.082126 9.040802 7.933319 6.720639 27 C 8.709899 9.620534 9.380321 8.159962 7.072465 28 C 10.092790 11.004237 10.740707 9.499032 8.435224 29 C 10.848359 11.859516 11.722818 10.536131 9.391042 30 C 10.325780 11.436405 11.462140 10.369927 9.136570 31 C 8.970673 10.104619 10.190676 9.150099 7.885562 32 H 7.840366 8.285856 8.018263 7.258117 6.753690 33 H 9.088096 10.046866 10.095827 9.184210 8.130594 34 H 5.124172 6.015109 5.859970 4.742176 3.554197 35 H 6.800230 8.070055 8.399887 7.542157 6.167021 36 H 2.929706 4.249391 5.271431 5.282840 4.286894 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265339 9.061318 8.689751 7.417597 6.431389 42 H 11.926132 12.926467 12.761288 11.554239 10.430776 43 H 11.052193 12.215071 12.324289 11.278338 10.012388 44 H 7.098573 8.256953 8.569976 7.791012 6.554281 45 H 5.418199 6.521686 6.823473 6.103165 4.910157 46 H 6.438663 7.423652 7.301254 6.143075 4.914305 47 H 6.771787 7.924893 8.077518 7.111254 5.801535 48 H 7.828309 8.929715 8.929472 7.816230 6.535095 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645102 6.483823 7.257130 7.265023 33 H 3.118531 3.594316 4.004598 4.031074 3.601441 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295130 8.312991 9.599299 10.021860 9.202090 37 H 8.338148 9.150201 10.519405 11.160761 10.513857 38 H 10.060640 10.644276 12.029942 12.855636 12.386497 39 H 8.159264 8.201710 9.487548 10.617612 10.592930 40 H 5.900321 6.136297 7.476974 8.482154 8.319579 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130628 5.424677 46 H 3.320375 3.653666 4.738857 5.444903 5.226985 47 H 4.006635 4.726721 5.642013 5.964143 5.410569 48 H 2.663786 3.188631 3.929214 4.240283 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113090 4.158739 0.000000 34 H 4.433457 4.937913 4.899510 0.000000 35 H 2.823116 7.116702 4.801457 3.496261 0.000000 36 H 7.842291 8.677267 8.559018 5.246699 5.201355 37 H 9.136178 8.297910 9.273529 5.652438 6.812389 38 H 11.039094 9.039990 10.892961 7.038727 8.940030 39 H 9.449513 7.313823 9.450622 5.027402 8.081428 40 H 7.127283 6.394574 7.532484 2.767090 5.623231 41 H 3.368335 5.285894 4.134749 3.165039 4.518034 42 H 3.389608 8.044772 4.798037 6.928784 6.055453 43 H 2.134963 8.059015 4.132741 6.554556 4.565498 44 H 2.791908 5.150433 2.706500 3.631942 2.574911 45 H 4.098061 4.579259 3.799997 2.544907 3.017899 46 H 4.248059 7.374730 6.209540 2.666760 3.061480 47 H 4.429975 8.567315 6.828811 3.905827 2.517678 48 H 3.069201 7.874700 5.717745 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310156 0.000000 38 H 4.711475 2.459583 0.000000 39 H 6.297344 4.956762 4.300710 0.000000 40 H 4.757467 4.296997 4.956641 2.475663 0.000000 41 H 8.214718 8.816726 10.106714 7.357332 5.450498 42 H 11.084970 12.244106 13.927752 11.594661 9.501868 43 H 9.709107 11.156564 13.133679 11.554007 9.237516 44 H 6.037541 7.109356 9.066308 8.305703 6.107506 45 H 4.817816 5.517137 7.341659 6.676237 4.594664 46 H 5.810668 6.875698 8.450146 6.369328 4.032659 47 H 5.372541 6.960224 8.855907 7.529351 5.142454 48 H 6.701200 8.108444 9.920200 8.081978 5.695527 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492816 6.401560 6.062541 4.763051 4.394183 47 H 4.895077 6.879766 5.990997 4.921323 4.816772 48 H 3.550840 5.138573 4.553021 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436227127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000020 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1347. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2412 2236. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000179 -0.000001198 -0.000000977 2 9 -0.000000019 -0.000000357 -0.000000281 3 9 0.000001106 0.000001359 0.000000533 4 8 0.000000356 0.000000330 0.000000029 5 7 -0.000000776 0.000000590 0.000000378 6 7 -0.000000670 0.000000372 0.000000885 7 7 -0.000001148 0.000000926 0.000001068 8 7 -0.000000042 -0.000000414 -0.000000266 9 7 -0.000000308 0.000000110 0.000000185 10 6 -0.000001020 0.000000670 0.000001115 11 6 -0.000000836 0.000000357 0.000000855 12 6 -0.000000521 -0.000000380 0.000000062 13 6 0.000000028 0.000000402 0.000000043 14 6 0.000000358 -0.000000452 -0.000000382 15 6 0.000000901 -0.000000191 -0.000000513 16 6 0.000000089 -0.000000463 -0.000000528 17 6 -0.000000143 -0.000000994 -0.000000840 18 6 -0.000000022 -0.000000812 -0.000000423 19 6 -0.000000083 -0.000000066 0.000000109 20 6 -0.000000068 -0.000000533 -0.000000345 21 6 -0.000000435 -0.000000743 -0.000000564 22 6 -0.000000288 -0.000000680 -0.000000336 23 6 -0.000000333 -0.000000133 -0.000000059 24 6 -0.000000021 0.000000110 0.000000004 25 6 0.000000128 -0.000000137 -0.000000046 26 6 0.000000357 0.000000205 0.000000097 27 6 0.000000637 0.000000706 0.000000311 28 6 0.000000583 0.000001015 0.000000560 29 6 0.000000761 0.000000728 0.000000160 30 6 0.000000419 0.000000291 0.000000107 31 6 0.000000115 0.000000197 0.000000035 32 1 -0.000001098 0.000001017 0.000001324 33 1 -0.000000675 0.000000443 0.000000745 34 1 0.000000154 0.000000178 0.000000160 35 1 0.000000132 -0.000000544 -0.000000546 36 1 -0.000000339 -0.000001422 -0.000000902 37 1 -0.000000680 -0.000001058 -0.000000553 38 1 -0.000000685 -0.000000819 -0.000000298 39 1 0.000000302 0.000000393 0.000000204 40 1 0.000000345 0.000000118 -0.000000056 41 1 0.000000656 0.000000939 0.000000405 42 1 0.000000806 0.000000925 0.000000377 43 1 0.000000291 0.000000134 -0.000000033 44 1 -0.000000612 -0.000000275 0.000000016 45 1 -0.000000624 -0.000000235 0.000000130 46 1 0.000001024 0.000000024 -0.000000494 47 1 0.000001015 -0.000000539 -0.000000899 48 1 0.000001064 -0.000000091 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001422 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000055 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 81 DE= -5.14D-11 DEPred=-1.30D-11 R= 3.94D+00 Trust test= 3.94D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00230 0.00275 0.00320 0.00362 0.00765 Eigenvalues --- 0.00980 0.01064 0.01324 0.01427 0.01635 Eigenvalues --- 0.01806 0.01885 0.02031 0.02063 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02204 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02262 0.02264 0.02288 0.02297 0.02373 Eigenvalues --- 0.02459 0.02493 0.02719 0.03214 0.04400 Eigenvalues --- 0.04755 0.04871 0.05117 0.05412 0.05541 Eigenvalues --- 0.05624 0.06009 0.06374 0.06588 0.07275 Eigenvalues --- 0.07677 0.08318 0.08496 0.09554 0.12645 Eigenvalues --- 0.15089 0.15526 0.15809 0.15929 0.15971 Eigenvalues --- 0.15997 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16022 0.16061 0.16159 0.16745 0.18688 Eigenvalues --- 0.19111 0.19355 0.20819 0.21958 0.22132 Eigenvalues --- 0.22272 0.22995 0.23361 0.23582 0.23804 Eigenvalues --- 0.24136 0.24679 0.24778 0.24940 0.24998 Eigenvalues --- 0.25054 0.25245 0.25769 0.26078 0.26976 Eigenvalues --- 0.27423 0.29136 0.29343 0.30499 0.31490 Eigenvalues --- 0.31931 0.33760 0.34135 0.34410 0.34508 Eigenvalues --- 0.34562 0.34605 0.34717 0.34827 0.35349 Eigenvalues --- 0.35423 0.35455 0.35478 0.35497 0.35552 Eigenvalues --- 0.35670 0.35966 0.36016 0.36271 0.37113 Eigenvalues --- 0.39284 0.40487 0.41154 0.42420 0.42565 Eigenvalues --- 0.43107 0.43961 0.45533 0.45865 0.46702 Eigenvalues --- 0.46849 0.46950 0.47022 0.47344 0.47885 Eigenvalues --- 0.47901 0.48200 0.49196 0.52059 0.52598 Eigenvalues --- 0.53223 0.53915 0.54553 0.56292 0.59535 Eigenvalues --- 0.64020 0.67745 1.27022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.98940716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30326823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00386 0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 0.00000 0.00000 -0.00000 -0.00000 0.04571 D14 -1.58682 -0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55026 0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 -0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01282 D29 3.13882 -0.00000 0.00000 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3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.198903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972145 6.683888 2 9 0 -2.022718 10.800283 2.799956 3 9 0 2.363363 9.401678 -0.057874 4 8 0 1.083670 8.433648 4.451400 5 7 0 1.115799 11.188036 5.100698 6 7 0 2.092483 10.915206 5.989032 7 7 0 2.736809 12.567196 4.584384 8 7 0 -0.483742 7.382290 6.488683 9 7 0 3.757604 4.217031 11.984184 10 6 0 3.038563 11.767002 5.638115 11 6 0 1.518605 12.169527 4.271784 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333688 4.370284 15 6 0 -1.349777 7.107164 3.450945 16 6 0 -1.467935 7.888966 5.800946 17 6 0 -2.181497 7.280203 8.044548 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977490 4.699676 11.271012 20 6 0 0.126035 6.446913 8.681543 21 6 0 -0.110903 6.377420 10.061344 22 6 0 0.818117 5.803929 10.912879 23 6 0 2.015367 5.291657 10.394971 24 6 0 2.267371 5.364755 9.019359 25 6 0 1.329195 5.937563 8.175648 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172048 9.309958 1.960959 28 6 0 1.278450 9.746384 0.649448 29 6 0 0.303699 10.525245 0.045850 30 6 0 -0.815979 10.874530 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979971 11.816139 6.168293 33 1 0 0.898766 12.558109 3.475570 34 1 0 0.937439 8.020064 5.322184 35 1 0 -2.212719 8.960729 4.132438 36 1 0 -2.731542 7.071931 8.950878 37 1 0 -1.022412 6.792084 10.479769 38 1 0 0.628996 5.756750 11.979933 39 1 0 3.195406 4.970025 8.619768 40 1 0 1.519386 5.989273 7.109468 41 1 0 1.954082 8.706428 2.404513 42 1 0 0.422941 10.848264 -0.982149 43 1 0 -1.610941 11.481366 0.373715 44 1 0 -0.936752 11.089833 4.817265 45 1 0 -0.268736 10.108205 6.135431 46 1 0 -0.459624 6.501012 3.633322 47 1 0 -2.235844 6.493272 3.632622 48 1 0 -1.352883 7.413208 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428727 3.910762 5.599853 2.830066 0.000000 6 N 5.889399 5.207523 6.239328 3.088713 1.348142 7 N 7.615163 5.381382 5.631210 4.453849 2.190053 8 N 2.554264 5.259071 7.418985 2.777166 4.355312 9 N 9.345454 12.692571 13.184675 9.037290 10.146745 10 C 7.175847 5.882709 6.204430 4.042419 2.078711 11 C 6.595885 4.072110 5.207738 3.765398 1.346356 12 C 4.081847 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714441 3.809956 5.600359 2.946546 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529201 4.990237 5.899965 18 C 2.541608 6.339323 8.787723 4.090026 5.314918 19 C 8.186564 11.574898 12.281272 8.002262 9.145353 20 C 3.981020 7.626404 9.492823 4.770565 6.023317 21 C 4.698409 8.714615 10.847429 6.093156 7.018180 22 C 6.072019 9.942505 11.648562 6.981163 7.928347 23 C 6.761970 10.214467 11.237230 6.787208 7.975327 24 C 6.292199 9.307566 9.934894 5.628987 7.112849 25 C 4.977259 7.986203 8.992246 4.490072 6.088377 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790582 4.731319 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951302 6.957725 6.870823 4.772581 3.120538 33 H 6.798851 3.475842 4.959166 4.242360 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180711 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449983 7.227509 10.608648 6.054372 6.824093 37 H 4.422724 8.720424 11.371692 6.593296 7.268477 38 H 6.770982 10.804665 12.696548 8.003207 8.778367 39 H 7.117950 9.751458 9.779229 5.816477 7.441256 40 H 4.918265 7.366425 7.982957 3.637326 5.587950 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345499 2.553446 4.506269 5.759951 5.464936 44 H 4.159687 2.309263 6.124346 3.357273 2.074354 45 H 3.480429 3.831556 6.766399 2.732966 2.038050 46 H 4.210522 4.649891 5.477960 2.605012 5.157843 47 H 3.467499 4.391936 6.575052 3.931238 5.952275 48 H 4.608118 3.475543 4.880062 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400918 6.393868 0.000000 9 N 9.142211 11.203763 7.629444 0.000000 10 C 1.320518 1.357098 5.688215 9.888967 0.000000 11 C 2.202635 1.319045 5.642842 11.302054 2.083065 12 C 2.424727 3.598270 3.370557 10.047383 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284465 14 C 4.596135 5.887071 2.477994 10.049374 5.713208 15 C 5.726449 6.913524 3.170735 10.356369 6.764269 16 C 4.676546 6.406695 1.303203 8.889420 5.947622 17 C 5.975391 8.007170 2.305106 7.757363 7.291866 18 C 5.188842 7.325043 1.377267 6.860368 6.489284 19 C 8.204594 10.327961 6.484382 1.161955 9.037718 20 C 5.575139 7.814136 2.460772 5.391484 6.785913 21 C 6.483066 8.741847 3.729971 4.830108 7.650601 22 C 7.210647 9.459017 4.874379 3.508066 8.265092 23 C 7.144406 9.338997 5.086785 2.591488 8.099672 24 C 6.326213 8.471394 4.247751 3.511161 7.281230 25 C 5.490066 7.670110 2.867025 4.833461 6.583569 26 C 4.052578 4.377410 4.430649 11.359820 4.677859 27 C 4.432764 4.465472 5.192093 11.536380 4.800253 28 C 5.526297 5.056433 6.541477 12.852868 5.662835 29 C 6.218781 5.539665 7.211680 13.937247 6.347825 30 C 5.954698 5.464539 6.689222 13.801454 6.255245 31 C 4.940241 4.905888 5.362568 12.578088 5.471466 32 H 2.099149 2.149025 6.299714 9.571858 1.081551 33 H 3.231344 2.146615 6.146485 12.253287 3.143435 34 H 3.187579 4.945553 1.946080 8.173043 4.307445 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842113 8.897588 3.348333 7.711057 8.143230 37 H 6.846125 9.068585 4.070293 5.634068 8.042571 38 H 8.040047 10.272254 5.833901 3.486967 9.063542 39 H 6.594117 8.614618 4.888422 3.493188 7.423863 40 H 5.084155 7.150332 2.517616 5.649188 6.152636 41 H 4.212675 4.502225 4.937284 10.732077 4.582510 42 H 7.168627 6.268573 8.285431 14.940516 7.177288 43 H 6.750384 6.149121 7.447539 14.710365 7.029466 44 H 3.252660 3.966345 4.092032 10.983492 4.115275 45 H 2.499608 4.181589 2.757105 9.226335 3.733251 46 H 5.616736 6.922448 2.988363 9.630082 6.632281 47 H 6.621223 7.907319 3.466598 10.528594 7.723575 48 H 6.082929 6.931983 4.178291 11.320455 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368280 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876131 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520202 1.502948 2.479452 17 C 7.199306 4.781302 4.814825 3.912039 4.671498 18 C 6.650004 4.379664 4.270399 3.668768 4.344783 19 C 10.340030 8.969274 8.934653 8.918502 9.256062 20 C 7.357550 5.361035 5.284903 4.931625 5.474770 21 C 8.350019 6.404388 6.529782 6.143828 6.764962 22 C 9.225815 7.485375 7.597304 7.341604 7.879000 23 C 9.222000 7.678031 7.633459 7.540951 7.927153 24 C 8.330969 6.832306 6.601564 6.595641 6.864909 25 C 7.356182 5.632202 5.345049 5.233726 5.555869 26 C 3.298955 2.513351 1.523503 2.534426 2.996707 27 C 3.692851 3.577505 2.531400 3.620878 3.664964 28 C 4.364701 4.718062 3.806380 4.768735 4.660628 29 C 4.694484 5.077069 4.349244 5.121834 5.100190 30 C 4.385029 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867867 5.896555 34 H 4.319623 2.641008 1.922198 2.495931 3.092940 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120540 5.739804 5.874170 4.948421 5.670959 37 H 8.597252 6.555443 6.819584 6.309409 7.043494 38 H 10.066314 8.347859 8.559959 8.273910 8.859052 39 H 8.576098 7.290328 6.944122 7.072396 7.207134 40 H 6.800588 5.141318 4.625558 4.606927 4.781900 41 H 3.958458 3.814230 2.720998 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065532 43 H 5.046045 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304061 1.091687 2.177098 2.725874 4.169096 46 H 6.037639 4.212890 2.775800 2.166054 1.092269 47 H 6.835517 4.711342 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237143 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573416 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207753 7.960499 12.739925 9.094976 31 C 4.524246 6.845504 6.606870 11.496180 7.764935 32 H 6.725870 7.877738 6.987806 8.814009 7.070915 33 H 5.727962 7.630195 7.210909 11.262548 8.065110 34 H 2.456059 4.205523 3.190600 7.111634 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774275 4.029568 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510041 8.764531 8.659181 13.630705 9.868274 44 H 3.390477 5.145680 5.013292 9.889703 6.133422 45 H 2.544598 3.911646 3.527755 8.134148 4.477007 46 H 2.764362 4.799052 4.188163 8.566964 5.082368 47 H 2.690590 4.481886 4.391374 9.420235 5.574247 48 H 3.434104 5.704711 5.401272 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082111 9.040807 7.933343 6.720664 27 C 8.709879 9.620519 9.380325 8.159986 7.072490 28 C 10.092771 11.004221 10.740711 9.499056 8.435247 29 C 10.848340 11.859501 11.722822 10.536154 9.391065 30 C 10.325760 11.436390 11.462144 10.369950 9.136592 31 C 8.970653 10.104605 10.190681 9.150122 7.885586 32 H 7.840330 8.285837 8.018313 7.258232 6.753795 33 H 9.088057 10.046841 10.095852 9.184281 8.130661 34 H 5.124152 6.015094 5.859974 4.742202 3.554228 35 H 6.800224 8.070051 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061303 8.689755 7.417622 6.431415 42 H 11.926113 12.926452 12.761292 11.554261 10.430797 43 H 11.052174 12.215056 12.324293 11.278360 10.012409 44 H 7.098537 8.256927 8.569985 7.791053 6.554322 45 H 5.418160 6.521660 6.823484 6.103212 4.910206 46 H 6.438660 7.423644 7.301234 6.143043 4.914273 47 H 6.771799 7.924898 8.077502 7.111219 5.801500 48 H 7.828307 8.929709 8.929457 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645090 6.483808 7.257114 7.265010 33 H 3.118539 3.594331 4.004613 4.031082 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338109 9.150163 10.519367 11.160723 10.513818 38 H 10.060614 10.644249 12.029916 12.855610 12.386471 39 H 8.159306 8.201752 9.487589 10.617651 10.592969 40 H 5.900369 6.136346 7.477018 8.482196 8.319619 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653673 4.738866 5.444912 5.226993 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663787 3.188631 3.929215 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937924 4.899524 0.000000 35 H 2.823114 7.116705 4.801454 3.496261 0.000000 36 H 7.842283 8.677252 8.558989 5.246694 5.201356 37 H 9.136139 8.297819 9.273445 5.652401 6.812376 38 H 11.039069 9.039933 10.892908 7.038703 8.940023 39 H 9.449553 7.313997 9.450733 5.027446 8.081439 40 H 7.127326 6.394737 7.532596 2.767157 5.623243 41 H 3.368335 5.285884 4.134768 3.165038 4.518033 42 H 3.389608 8.044754 4.798045 6.928784 6.055451 43 H 2.134963 8.059002 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017905 46 H 4.248065 7.374731 6.209552 2.666751 3.061480 47 H 4.429977 8.567317 6.828814 3.905822 2.517677 48 H 3.069206 7.874695 5.717752 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816689 10.106687 7.357377 5.450550 42 H 11.084967 12.244068 13.927726 11.594700 9.501908 43 H 9.709099 11.156526 13.133654 11.554044 9.237554 44 H 6.037513 7.109285 9.066264 8.305769 6.107579 45 H 4.817791 5.517061 7.341613 6.676309 4.594751 46 H 5.810676 6.875703 8.450144 6.369287 4.032611 47 H 5.372561 6.960253 8.855923 7.529302 5.142395 48 H 6.701211 8.108447 9.920198 8.081949 5.695496 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401570 6.062549 4.763050 4.394181 47 H 4.895079 6.879769 5.990999 4.921320 4.816774 48 H 3.550837 5.138577 4.553028 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433853438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000022 0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2139 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000152 -0.000001176 -0.000000792 2 9 -0.000000049 -0.000000330 -0.000000226 3 9 0.000001050 0.000001368 0.000000588 4 8 0.000000365 0.000000371 0.000000103 5 7 -0.000000787 0.000000222 0.000000689 6 7 -0.000000888 0.000000513 0.000000681 7 7 -0.000000783 0.000000803 0.000001235 8 7 0.000000050 -0.000000346 -0.000000486 9 7 -0.000000285 0.000000142 0.000000164 10 6 -0.000001011 0.000000874 0.000001006 11 6 -0.000000878 0.000000399 0.000000822 12 6 -0.000000389 -0.000000052 0.000000112 13 6 -0.000000020 0.000000019 -0.000000009 14 6 0.000000347 -0.000000304 -0.000000462 15 6 0.000000835 -0.000000203 -0.000000578 16 6 0.000000231 -0.000000640 -0.000000440 17 6 -0.000000322 -0.000001098 -0.000000781 18 6 -0.000000089 -0.000000671 -0.000000455 19 6 -0.000000189 -0.000000057 0.000000096 20 6 -0.000000146 -0.000000515 -0.000000323 21 6 -0.000000449 -0.000000821 -0.000000366 22 6 -0.000000517 -0.000000615 -0.000000300 23 6 -0.000000147 -0.000000223 -0.000000003 24 6 0.000000153 0.000000072 0.000000069 25 6 0.000000130 -0.000000021 -0.000000193 26 6 0.000000310 0.000000287 0.000000084 27 6 0.000000582 0.000000727 0.000000341 28 6 0.000000733 0.000000983 0.000000389 29 6 0.000000703 0.000000736 0.000000256 30 6 0.000000377 0.000000310 0.000000106 31 6 0.000000203 0.000000122 -0.000000050 32 1 -0.000001176 0.000000981 0.000001300 33 1 -0.000000776 0.000000501 0.000000643 34 1 0.000000165 0.000000173 0.000000123 35 1 0.000000185 -0.000000553 -0.000000529 36 1 -0.000000396 -0.000001383 -0.000000941 37 1 -0.000000646 -0.000001151 -0.000000559 38 1 -0.000000710 -0.000000840 -0.000000325 39 1 0.000000340 0.000000423 0.000000155 40 1 0.000000392 0.000000126 -0.000000084 41 1 0.000000663 0.000000908 0.000000408 42 1 0.000000815 0.000000934 0.000000344 43 1 0.000000308 0.000000138 -0.000000041 44 1 -0.000000646 -0.000000271 0.000000064 45 1 -0.000000633 -0.000000293 0.000000078 46 1 0.000001053 0.000000018 -0.000000465 47 1 0.000001048 -0.000000509 -0.000000891 48 1 0.000001047 -0.000000080 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 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 0.000000164 RMS 0.000000039 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 82 DE= 2.23D-11 DEPred=-2.20D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00211 0.00239 0.00322 0.00349 0.00767 Eigenvalues --- 0.00975 0.01083 0.01323 0.01452 0.01635 Eigenvalues --- 0.01806 0.01886 0.02034 0.02062 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02261 0.02265 0.02287 0.02300 0.02374 Eigenvalues --- 0.02457 0.02493 0.02718 0.03213 0.04381 Eigenvalues --- 0.04762 0.04795 0.05123 0.05431 0.05545 Eigenvalues --- 0.05625 0.06011 0.06391 0.06623 0.07312 Eigenvalues --- 0.07700 0.08337 0.08493 0.09558 0.12665 Eigenvalues --- 0.15237 0.15536 0.15820 0.15932 0.15985 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16023 0.16058 0.16176 0.16804 0.18725 Eigenvalues --- 0.19109 0.19380 0.20781 0.21938 0.22108 Eigenvalues --- 0.22250 0.22994 0.23388 0.23623 0.23827 Eigenvalues --- 0.24137 0.24688 0.24782 0.24938 0.24997 Eigenvalues --- 0.25059 0.25252 0.25785 0.26100 0.27002 Eigenvalues --- 0.27537 0.29145 0.29391 0.30511 0.31469 Eigenvalues --- 0.32019 0.33747 0.34116 0.34420 0.34508 Eigenvalues --- 0.34572 0.34634 0.34717 0.34827 0.35348 Eigenvalues --- 0.35423 0.35455 0.35483 0.35497 0.35550 Eigenvalues --- 0.35669 0.35969 0.36044 0.36278 0.37180 Eigenvalues --- 0.39289 0.40494 0.41170 0.42435 0.42598 Eigenvalues --- 0.43130 0.43990 0.45533 0.45911 0.46644 Eigenvalues --- 0.46863 0.46970 0.47051 0.47346 0.47824 Eigenvalues --- 0.47904 0.48208 0.49327 0.52035 0.52607 Eigenvalues --- 0.53360 0.53944 0.54565 0.56311 0.59535 Eigenvalues --- 0.64090 0.67903 1.27059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.80989556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50695 0.49305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 -0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 -0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 -0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R39 2.64640 0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 -0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.743896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961292 7.972137 6.683886 2 9 0 -2.022716 10.800290 2.799959 3 9 0 2.363355 9.401668 -0.057878 4 8 0 1.083667 8.433644 4.451398 5 7 0 1.115807 11.188030 5.100698 6 7 0 2.092488 10.915196 5.989034 7 7 0 2.736828 12.567177 4.584382 8 7 0 -0.483744 7.382296 6.488685 9 7 0 3.757613 4.217051 11.984186 10 6 0 3.038575 11.766985 5.638116 11 6 0 1.518621 12.169515 4.271781 12 6 0 -0.113284 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348434 8.333693 4.370286 15 6 0 -1.349789 7.107170 3.450946 16 6 0 -1.467938 7.888968 5.800948 17 6 0 -2.181503 7.280195 8.044546 18 6 0 -0.860943 7.037299 7.767576 19 6 0 2.977496 4.699691 11.271014 20 6 0 0.126034 6.446915 8.681544 21 6 0 -0.110920 6.377389 10.061341 22 6 0 0.818103 5.803903 10.912875 23 6 0 2.015371 5.291668 10.394972 24 6 0 2.267389 5.364798 9.019365 25 6 0 1.329211 5.937600 8.175654 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172043 9.309953 1.960956 28 6 0 1.278445 9.746379 0.649445 29 6 0 0.303695 10.525243 0.045849 30 6 0 -0.815979 10.874533 0.793109 31 6 0 -0.919921 10.436969 2.102816 32 1 0 3.979982 11.816118 6.168295 33 1 0 0.898786 12.558099 3.475565 34 1 0 0.937436 8.020063 5.322184 35 1 0 -2.212721 8.960738 4.132443 36 1 0 -2.731548 7.071919 8.950875 37 1 0 -1.022443 6.792024 10.479764 38 1 0 0.628970 5.756699 11.979927 39 1 0 3.195437 4.970096 8.619777 40 1 0 1.519414 5.989334 7.109477 41 1 0 1.954076 8.706420 2.404510 42 1 0 0.422937 10.848262 -0.982150 43 1 0 -1.610940 11.481372 0.373716 44 1 0 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6.318384 9.529201 4.990239 5.899973 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574895 12.281268 8.002259 9.145339 20 C 3.981020 7.626404 9.492822 4.770565 6.023312 21 C 4.698409 8.714625 10.847437 6.093166 7.018198 22 C 6.072019 9.942512 11.648569 6.981171 7.928359 23 C 6.761971 10.214465 11.237228 6.787206 7.975315 24 C 6.292201 9.307555 9.934882 5.628973 7.112815 25 C 4.977261 7.986192 8.992234 4.490056 6.088342 26 C 5.254874 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585366 4.078370 1.340210 4.026917 4.681716 29 C 7.825729 3.615655 2.348484 4.938827 5.162394 30 C 6.908511 2.342898 3.605784 4.790581 4.731321 31 C 5.588273 1.354314 4.064524 3.680152 3.700754 32 H 7.951309 6.957728 6.870829 4.772579 3.120538 33 H 6.798866 3.475847 4.959158 4.242353 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180706 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227514 10.608648 6.054374 6.824103 37 H 4.422724 8.720444 11.371709 6.593315 7.268517 38 H 6.770982 10.804678 12.696560 8.003219 8.778392 39 H 7.117952 9.751440 9.779208 5.816453 7.441203 40 H 4.918268 7.366405 7.982934 3.637294 5.587892 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345504 2.553446 4.506269 5.759951 5.464938 44 H 4.159702 2.309263 6.124344 3.357273 2.074354 45 H 3.480440 3.831554 6.766400 2.732968 2.038050 46 H 4.210515 4.649888 5.477956 2.605013 5.157842 47 H 3.467487 4.391936 6.575051 3.931239 5.952275 48 H 4.608111 3.475540 4.880063 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400910 6.393860 0.000000 9 N 9.142190 11.203737 7.629444 0.000000 10 C 1.320518 1.357098 5.688207 9.888940 0.000000 11 C 2.202635 1.319046 5.642836 11.302034 2.083065 12 C 2.424727 3.598270 3.370554 10.047375 3.463701 13 C 3.299931 4.399371 2.972980 10.018957 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913522 3.170739 10.356376 6.764268 16 C 4.676544 6.406694 1.303203 8.889421 5.947620 17 C 5.975397 8.007178 2.305106 7.757365 7.291872 18 C 5.188839 7.325041 1.377267 6.860369 6.489281 19 C 8.204575 10.327938 6.484383 1.161955 9.037693 20 C 5.575131 7.814128 2.460772 5.391485 6.785904 21 C 6.483084 8.741866 3.729974 4.830108 7.650619 22 C 7.210658 9.459029 4.874381 3.508066 8.265103 23 C 7.144390 9.338977 5.086785 2.591488 8.099652 24 C 6.326169 8.471347 4.247749 3.511162 7.281179 25 C 5.490024 7.670066 2.867022 4.833461 6.583521 26 C 4.052582 4.377410 4.430648 11.359816 4.677861 27 C 4.432769 4.465470 5.192092 11.536376 4.800255 28 C 5.526302 5.056433 6.541477 12.852864 5.662839 29 C 6.218786 5.539667 7.211679 13.937243 6.347830 30 C 5.954702 5.464543 6.689221 13.801450 6.255249 31 C 4.940244 4.905891 5.362567 12.578084 5.471470 32 H 2.099149 2.149025 6.299705 9.571826 1.081551 33 H 3.231344 2.146615 6.146481 12.253270 3.143435 34 H 3.187575 4.945545 1.946079 8.173040 4.307438 35 H 5.079534 6.140740 3.321553 10.945197 6.141513 36 H 6.842120 8.897598 3.348333 7.711061 8.143238 37 H 6.846167 9.068630 4.070298 5.634067 8.042615 38 H 8.040073 10.272281 5.833904 3.486967 9.063570 39 H 6.594052 8.614545 4.888419 3.493188 7.423787 40 H 5.084085 7.150260 2.517611 5.649187 6.152561 41 H 4.212680 4.502220 4.937283 10.732073 4.582511 42 H 7.168633 6.268575 8.285431 14.940512 7.177293 43 H 6.750388 6.149126 7.447539 14.710361 7.029471 44 H 3.252660 3.966346 4.092031 10.983485 4.115275 45 H 2.499607 4.181590 2.757101 9.226328 3.733251 46 H 5.616737 6.922443 2.988369 9.630092 6.632279 47 H 6.621222 7.907317 3.466601 10.528602 7.723573 48 H 6.082931 6.931982 4.178295 11.320463 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479451 17 C 7.199315 4.781310 4.814828 3.912039 4.671493 18 C 6.650004 4.379667 4.270401 3.668769 4.344784 19 C 10.340012 8.969267 8.934650 8.918502 9.256069 20 C 7.357545 5.361035 5.284903 4.931626 5.474774 21 C 8.350038 6.404405 6.529792 6.143832 6.764961 22 C 9.225827 7.485387 7.597312 7.341607 7.879001 23 C 9.221986 7.678026 7.633457 7.540951 7.927159 24 C 8.330930 6.832284 6.601551 6.595639 6.864920 25 C 7.356145 5.632178 5.345035 5.233724 5.555879 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100188 30 C 4.385031 4.390930 3.847890 4.419906 4.641343 31 C 3.694944 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565365 4.867867 5.896552 34 H 4.319616 2.641007 1.922198 2.495931 3.092943 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120551 5.739814 5.874173 4.948421 5.670954 37 H 8.597295 6.555477 6.819605 6.309416 7.043490 38 H 10.066340 8.347880 8.559972 8.273914 8.859050 39 H 8.576038 7.290293 6.944101 7.072392 7.207148 40 H 6.800526 5.141276 4.625531 4.606922 4.781917 41 H 3.958453 3.814231 2.720998 3.861318 3.816824 42 H 5.527207 6.124726 5.433032 6.173280 6.065531 43 H 5.046048 5.072062 4.696866 5.094051 5.354548 44 H 2.737166 1.091734 2.187177 2.822341 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037634 4.212890 2.775799 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719885 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940815 3.761741 2.452864 2.422912 25 C 4.155852 3.760965 2.484479 3.718940 1.401057 26 C 3.860923 6.241454 5.756234 10.303390 6.767302 27 C 4.871779 7.237144 6.558568 10.544731 7.379527 28 C 6.126220 8.528823 7.910998 11.881648 8.759516 29 C 6.573416 8.982522 8.552614 12.926353 9.551940 30 C 5.866608 8.207756 7.960501 12.739922 9.094976 31 C 4.524247 6.845507 6.606871 11.496177 7.764935 32 H 6.725867 7.877742 6.987801 8.813980 7.070904 33 H 5.727964 7.630206 7.210911 11.262532 8.065106 34 H 2.456059 4.205525 3.190601 7.111631 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213720 6.603309 2.937507 37 H 4.826289 2.740806 2.728040 4.582952 2.161410 38 H 6.864647 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880385 4.631824 2.673887 3.406765 40 H 3.774272 4.029573 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783464 6.917244 42 H 7.638275 10.049649 9.629616 13.945276 10.622946 43 H 6.510043 8.764534 8.659182 13.630701 9.868274 44 H 3.390481 5.145692 5.013297 9.889698 6.133423 45 H 2.544599 3.911656 3.527759 8.134141 4.477007 46 H 2.764363 4.799049 4.188166 8.566974 5.082373 47 H 2.690589 4.481878 4.391374 9.420243 5.574249 48 H 3.434104 5.704707 5.401274 10.236044 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038598 9.082118 9.040804 7.933331 6.720651 27 C 8.709888 9.620526 9.380322 8.159973 7.072477 28 C 10.092780 11.004228 10.740708 9.499043 8.435235 29 C 10.848349 11.859508 11.722820 10.536142 9.391053 30 C 10.325770 11.436397 11.462142 10.369938 9.136581 31 C 8.970663 10.104612 10.190679 9.150111 7.885574 32 H 7.840347 8.285846 8.018288 7.258175 6.753743 33 H 9.088076 10.046854 10.095840 9.184246 8.130628 34 H 5.124162 6.015101 5.859972 4.742189 3.554213 35 H 6.800227 8.070054 8.399888 7.542160 6.167025 36 H 2.929710 4.249392 5.271428 5.282833 4.286888 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265328 9.061310 8.689752 7.417609 6.431402 42 H 11.926122 12.926459 12.761289 11.554250 10.430786 43 H 11.052184 12.215063 12.324291 11.278349 10.012398 44 H 7.098555 8.256940 8.569981 7.791033 6.554302 45 H 5.418180 6.521673 6.823480 6.103190 4.910183 46 H 6.438661 7.423647 7.301243 6.143058 4.914287 47 H 6.771792 7.924894 8.077509 7.111235 5.801516 48 H 7.828307 8.929711 8.929464 7.816218 6.535083 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654291 5.645094 6.483813 7.257120 7.265016 33 H 3.118535 3.594324 4.004606 4.031078 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295127 8.312988 9.599297 10.021858 9.202087 37 H 8.338128 9.150181 10.519385 11.160742 10.513837 38 H 10.060627 10.644262 12.029928 12.855623 12.386484 39 H 8.159285 8.201730 9.487568 10.617631 10.592949 40 H 5.900345 6.136321 7.476995 8.482174 8.319599 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320378 3.653670 4.738862 5.444908 5.226990 47 H 4.006636 4.726723 5.642015 5.964145 5.410571 48 H 2.663787 3.188632 3.929215 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937917 4.899517 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842287 8.677258 8.559002 5.246696 5.201356 37 H 9.136159 8.297864 9.273486 5.652419 6.812383 38 H 11.039081 9.039961 10.892934 7.038715 8.940026 39 H 9.449533 7.313911 9.450679 5.027424 8.081434 40 H 7.127304 6.394656 7.532541 2.767124 5.623237 41 H 3.368335 5.285887 4.134759 3.165038 4.518034 42 H 3.389608 8.044761 4.798041 6.928784 6.055453 43 H 2.134963 8.059008 4.132739 6.554556 4.565497 44 H 2.791908 5.150434 2.706496 3.631943 2.574910 45 H 4.098062 4.579261 3.799995 2.544909 3.017902 46 H 4.248062 7.374729 6.209546 2.666755 3.061480 47 H 4.429976 8.567315 6.828813 3.905824 2.517678 48 H 3.069204 7.874697 5.717749 3.760574 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310169 0.000000 38 H 4.711480 2.459584 0.000000 39 H 6.297336 4.956762 4.300709 0.000000 40 H 4.757459 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816706 10.106699 7.357354 5.450523 42 H 11.084968 12.244087 13.927738 11.594680 9.501887 43 H 9.709103 11.156545 13.133666 11.554025 9.237535 44 H 6.037526 7.109321 9.066287 8.305737 6.107543 45 H 4.817802 5.517098 7.341636 6.676275 4.594708 46 H 5.810672 6.875700 8.450144 6.369306 4.032634 47 H 5.372551 6.960239 8.855914 7.529325 5.142423 48 H 6.701206 8.108445 9.920199 8.081962 5.695510 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492820 6.401565 6.062545 4.763050 4.394182 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550839 5.138576 4.553025 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435681332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000011 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000110 -0.000001147 -0.000000873 2 9 -0.000000047 -0.000000333 -0.000000234 3 9 0.000001033 0.000001380 0.000000598 4 8 0.000000266 0.000000368 0.000000153 5 7 -0.000000715 0.000000372 0.000000472 6 7 -0.000000792 0.000000394 0.000000827 7 7 -0.000001117 0.000000845 0.000001067 8 7 0.000000100 -0.000000412 -0.000000307 9 7 -0.000000212 0.000000080 0.000000226 10 6 -0.000000997 0.000000765 0.000001116 11 6 -0.000000763 0.000000549 0.000000771 12 6 -0.000000535 -0.000000123 0.000000153 13 6 0.000000109 0.000000078 0.000000004 14 6 0.000000316 -0.000000349 -0.000000409 15 6 0.000000891 -0.000000225 -0.000000601 16 6 0.000000054 -0.000000556 -0.000000550 17 6 -0.000000166 -0.000001121 -0.000000781 18 6 -0.000000093 -0.000000702 -0.000000417 19 6 -0.000000231 -0.000000020 0.000000079 20 6 -0.000000128 -0.000000504 -0.000000415 21 6 -0.000000440 -0.000000766 -0.000000443 22 6 -0.000000470 -0.000000615 -0.000000241 23 6 -0.000000192 -0.000000188 -0.000000100 24 6 0.000000080 0.000000086 -0.000000035 25 6 0.000000120 -0.000000091 -0.000000081 26 6 0.000000309 0.000000297 0.000000090 27 6 0.000000585 0.000000744 0.000000306 28 6 0.000000752 0.000000962 0.000000397 29 6 0.000000677 0.000000748 0.000000274 30 6 0.000000395 0.000000311 0.000000059 31 6 0.000000205 0.000000100 -0.000000017 32 1 -0.000001133 0.000000987 0.000001327 33 1 -0.000000710 0.000000425 0.000000744 34 1 0.000000183 0.000000195 0.000000077 35 1 0.000000184 -0.000000574 -0.000000535 36 1 -0.000000392 -0.000001403 -0.000000918 37 1 -0.000000664 -0.000001098 -0.000000549 38 1 -0.000000699 -0.000000820 -0.000000309 39 1 0.000000310 0.000000400 0.000000178 40 1 0.000000366 0.000000111 -0.000000071 41 1 0.000000660 0.000000914 0.000000404 42 1 0.000000815 0.000000931 0.000000350 43 1 0.000000310 0.000000133 -0.000000040 44 1 -0.000000605 -0.000000290 0.000000068 45 1 -0.000000624 -0.000000274 0.000000087 46 1 0.000001032 0.000000020 -0.000000470 47 1 0.000001035 -0.000000508 -0.000000887 48 1 0.000001048 -0.000000073 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 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 0.000000094 RMS 0.000000019 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 83 DE= -4.00D-11 DEPred=-1.74D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00230 0.00271 0.00320 0.00360 0.00767 Eigenvalues --- 0.00979 0.01063 0.01333 0.01430 0.01636 Eigenvalues --- 0.01806 0.01885 0.02031 0.02062 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02204 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02262 0.02264 0.02288 0.02297 0.02373 Eigenvalues --- 0.02462 0.02493 0.02720 0.03213 0.04399 Eigenvalues --- 0.04756 0.04869 0.05115 0.05411 0.05540 Eigenvalues --- 0.05624 0.06011 0.06369 0.06593 0.07280 Eigenvalues --- 0.07679 0.08321 0.08489 0.09555 0.12640 Eigenvalues --- 0.15037 0.15532 0.15798 0.15928 0.15974 Eigenvalues --- 0.15997 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16022 0.16059 0.16158 0.16731 0.18681 Eigenvalues --- 0.19108 0.19368 0.20839 0.21961 0.22149 Eigenvalues --- 0.22278 0.22998 0.23364 0.23600 0.23804 Eigenvalues --- 0.24135 0.24686 0.24785 0.24941 0.24999 Eigenvalues --- 0.25064 0.25246 0.25775 0.26096 0.27040 Eigenvalues --- 0.27443 0.29134 0.29351 0.30498 0.31497 Eigenvalues --- 0.31982 0.33772 0.34160 0.34408 0.34510 Eigenvalues --- 0.34569 0.34622 0.34718 0.34828 0.35349 Eigenvalues --- 0.35424 0.35455 0.35473 0.35497 0.35553 Eigenvalues --- 0.35670 0.35967 0.36025 0.36277 0.37109 Eigenvalues --- 0.39239 0.40496 0.41178 0.42446 0.42556 Eigenvalues --- 0.43119 0.43963 0.45535 0.45883 0.46682 Eigenvalues --- 0.46843 0.46960 0.47007 0.47352 0.47891 Eigenvalues --- 0.47919 0.48197 0.49181 0.52049 0.52671 Eigenvalues --- 0.53210 0.53922 0.54562 0.56293 0.59529 Eigenvalues --- 0.64017 0.67763 1.27018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.62797193D-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= 2.30261356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 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0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.501809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972145 6.683888 2 9 0 -2.022718 10.800283 2.799957 3 9 0 2.363363 9.401677 -0.057874 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115800 11.188036 5.100697 6 7 0 2.092484 10.915205 5.989032 7 7 0 2.736811 12.567194 4.584382 8 7 0 -0.483742 7.382291 6.488683 9 7 0 3.757605 4.217033 11.984184 10 6 0 3.038565 11.767001 5.638114 11 6 0 1.518607 12.169525 4.271782 12 6 0 -0.113288 10.433297 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333689 4.370285 15 6 0 -1.349779 7.107165 3.450946 16 6 0 -1.467935 7.888966 5.800947 17 6 0 -2.181498 7.280203 8.044548 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977490 4.699677 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110906 6.377414 10.061344 22 6 0 0.818114 5.803923 10.912878 23 6 0 2.015368 5.291658 10.394971 24 6 0 2.267374 5.364762 9.019360 25 6 0 1.329197 5.937569 8.175649 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172047 9.309957 1.960959 28 6 0 1.278449 9.746383 0.649447 29 6 0 0.303698 10.525244 0.045850 30 6 0 -0.815979 10.874530 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979973 11.816138 6.168292 33 1 0 0.898768 12.558108 3.475569 34 1 0 0.937439 8.020064 5.322185 35 1 0 -2.212719 8.960730 4.132439 36 1 0 -2.731542 7.071931 8.950879 37 1 0 -1.022418 6.792073 10.479769 38 1 0 0.628992 5.756740 11.979932 39 1 0 3.195410 4.970036 8.619770 40 1 0 1.519391 5.989283 7.109469 41 1 0 1.954082 8.706427 2.404513 42 1 0 0.422941 10.848264 -0.982149 43 1 0 -1.610940 11.481367 0.373715 44 1 0 -0.936751 11.089833 4.817265 45 1 0 -0.268736 10.108205 6.135431 46 1 0 -0.459626 6.501013 3.633322 47 1 0 -2.235846 6.493273 3.632624 48 1 0 -1.352885 7.413208 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428728 3.910761 5.599853 2.830067 0.000000 6 N 5.889400 5.207523 6.239329 3.088713 1.348142 7 N 7.615164 5.381381 5.631208 4.453849 2.190053 8 N 2.554263 5.259071 7.418985 2.777166 4.355312 9 N 9.345455 12.692571 13.184674 9.037290 10.146744 10 C 7.175848 5.882709 6.204429 4.042419 2.078711 11 C 6.595886 4.072109 5.207737 3.765398 1.346356 12 C 4.081848 3.015544 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714440 3.809955 5.600359 2.946547 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318380 9.529201 4.990237 5.899966 18 C 2.541608 6.339323 8.787723 4.090027 5.314918 19 C 8.186564 11.574898 12.281271 8.002262 9.145353 20 C 3.981020 7.626404 9.492823 4.770565 6.023317 21 C 4.698409 8.714617 10.847430 6.093158 7.018184 22 C 6.072019 9.942507 11.648564 6.981165 7.928350 23 C 6.761970 10.214467 11.237230 6.787208 7.975326 24 C 6.292199 9.307565 9.934892 5.628985 7.112845 25 C 4.977259 7.986201 8.992244 4.490069 6.088372 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790581 4.731318 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951302 6.957725 6.870822 4.772581 3.120538 33 H 6.798852 3.475842 4.959165 4.242359 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180711 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227509 10.608648 6.054372 6.824094 37 H 4.422725 8.720428 11.371696 6.593299 7.268485 38 H 6.770982 10.804668 12.696550 8.003209 8.778373 39 H 7.117950 9.751455 9.779225 5.816473 7.441248 40 H 4.918265 7.366421 7.982953 3.637321 5.587941 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345499 2.553446 4.506269 5.759951 5.464936 44 H 4.159688 2.309263 6.124346 3.357273 2.074354 45 H 3.480430 3.831555 6.766399 2.732967 2.038050 46 H 4.210521 4.649890 5.477960 2.605012 5.157843 47 H 3.467498 4.391936 6.575052 3.931239 5.952275 48 H 4.608118 3.475543 4.880063 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400918 6.393868 0.000000 9 N 9.142210 11.203762 7.629444 0.000000 10 C 1.320518 1.357098 5.688215 9.888966 0.000000 11 C 2.202635 1.319045 5.642842 11.302053 2.083065 12 C 2.424727 3.598270 3.370556 10.047382 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284465 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913524 3.170735 10.356370 6.764269 16 C 4.676546 6.406695 1.303203 8.889420 5.947622 17 C 5.975392 8.007171 2.305106 7.757364 7.291867 18 C 5.188842 7.325044 1.377267 6.860368 6.489284 19 C 8.204593 10.327960 6.484382 1.161955 9.037717 20 C 5.575139 7.814136 2.460772 5.391484 6.785914 21 C 6.483071 8.741852 3.729971 4.830108 7.650606 22 C 7.210651 9.459022 4.874379 3.508066 8.265097 23 C 7.144406 9.338996 5.086785 2.591488 8.099672 24 C 6.326207 8.471389 4.247751 3.511161 7.281224 25 C 5.490061 7.670105 2.867024 4.833461 6.583563 26 C 4.052579 4.377410 4.430649 11.359819 4.677858 27 C 4.432765 4.465471 5.192093 11.536379 4.800253 28 C 5.526297 5.056432 6.541477 12.852867 5.662835 29 C 6.218781 5.539664 7.211680 13.937247 6.347824 30 C 5.954698 5.464538 6.689222 13.801453 6.255244 31 C 4.940241 4.905888 5.362568 12.578087 5.471466 32 H 2.099149 2.149025 6.299714 9.571857 1.081551 33 H 3.231344 2.146615 6.146485 12.253286 3.143435 34 H 3.187579 4.945552 1.946080 8.173042 4.307445 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842114 8.897589 3.348333 7.711059 8.143232 37 H 6.846134 9.068594 4.070294 5.634068 8.042580 38 H 8.040053 10.272261 5.833901 3.486967 9.063549 39 H 6.594108 8.614608 4.888422 3.493188 7.423853 40 H 5.084145 7.150321 2.517615 5.649188 6.152625 41 H 4.212676 4.502224 4.937284 10.732076 4.582509 42 H 7.168627 6.268571 8.285432 14.940516 7.177287 43 H 6.750384 6.149121 7.447539 14.710365 7.029466 44 H 3.252660 3.966345 4.092032 10.983492 4.115275 45 H 2.499608 4.181590 2.757104 9.226334 3.733251 46 H 5.616737 6.922447 2.988364 9.630083 6.632281 47 H 6.621223 7.907318 3.466598 10.528594 7.723575 48 H 6.082929 6.931983 4.178292 11.320456 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520202 1.502948 2.479452 17 C 7.199306 4.781302 4.814825 3.912039 4.671497 18 C 6.650004 4.379665 4.270399 3.668768 4.344783 19 C 10.340029 8.969274 8.934653 8.918502 9.256062 20 C 7.357550 5.361035 5.284903 4.931625 5.474771 21 C 8.350023 6.404391 6.529784 6.143829 6.764961 22 C 9.225819 7.485377 7.597306 7.341605 7.878999 23 C 9.222000 7.678031 7.633459 7.540951 7.927154 24 C 8.330964 6.832303 6.601562 6.595640 6.864910 25 C 7.356177 5.632198 5.345047 5.233725 5.555870 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620878 3.664964 28 C 4.364700 4.718062 3.806380 4.768735 4.660628 29 C 4.694483 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614541 7.613452 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319622 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120541 5.739805 5.874170 4.948421 5.670959 37 H 8.597261 6.555450 6.819588 6.309410 7.043493 38 H 10.066320 8.347863 8.559962 8.273911 8.859051 39 H 8.576090 7.290323 6.944118 7.072395 7.207135 40 H 6.800578 5.141311 4.625553 4.606926 4.781902 41 H 3.958457 3.814230 2.720998 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065532 43 H 5.046044 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237143 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573416 8.982521 8.552614 12.926356 9.551940 30 C 5.866607 8.207753 7.960500 12.739925 9.094976 31 C 4.524246 6.845504 6.606870 11.496179 7.764935 32 H 6.725870 7.877739 6.987806 8.814008 7.070915 33 H 5.727962 7.630196 7.210910 11.262547 8.065110 34 H 2.456059 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826286 2.740809 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510041 8.764531 8.659181 13.630704 9.868274 44 H 3.390477 5.145681 5.013293 9.889703 6.133422 45 H 2.544598 3.911647 3.527756 8.134147 4.477007 46 H 2.764362 4.799052 4.188163 8.566965 5.082368 47 H 2.690590 4.481885 4.391374 9.420236 5.574247 48 H 3.434104 5.704710 5.401273 10.236038 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038590 9.082112 9.040806 7.933341 6.720662 27 C 8.709881 9.620520 9.380324 8.159984 7.072488 28 C 10.092772 11.004222 10.740710 9.499053 8.435245 29 C 10.848342 11.859503 11.722822 10.536152 9.391063 30 C 10.325762 11.436391 11.462144 10.369948 9.136590 31 C 8.970655 10.104606 10.190681 9.150120 7.885584 32 H 7.840335 8.285842 8.018312 7.258225 6.753789 33 H 9.088061 10.046845 10.095852 9.184276 8.130656 34 H 5.124154 6.015095 5.859974 4.742200 3.554226 35 H 6.800225 8.070052 8.399888 7.542163 6.167028 36 H 2.929713 4.249394 5.271426 5.282828 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265321 9.061304 8.689754 7.417620 6.431413 42 H 11.926115 12.926454 12.761291 11.554259 10.430795 43 H 11.052176 12.215058 12.324292 11.278358 10.012407 44 H 7.098540 8.256930 8.569985 7.791050 6.554319 45 H 5.418164 6.521663 6.823484 6.103208 4.910202 46 H 6.438660 7.423644 7.301235 6.143045 4.914274 47 H 6.771797 7.924896 8.077502 7.111220 5.801502 48 H 7.828307 8.929709 8.929457 7.816209 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645090 6.483807 7.257114 7.265010 33 H 3.118538 3.594330 4.004612 4.031081 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338112 9.150166 10.519370 11.160727 10.513822 38 H 10.060617 10.644252 12.029918 12.855613 12.386474 39 H 8.159302 8.201748 9.487585 10.617648 10.592965 40 H 5.900365 6.136342 7.477014 8.482192 8.319616 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320380 3.653673 4.738865 5.444912 5.226993 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663787 3.188632 3.929215 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937924 4.899524 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842283 8.677253 8.558990 5.246694 5.201356 37 H 9.136143 8.297829 9.273453 5.652404 6.812377 38 H 11.039071 9.039941 10.892914 7.038706 8.940024 39 H 9.449549 7.313986 9.450725 5.027442 8.081438 40 H 7.127322 6.394726 7.532587 2.767151 5.623242 41 H 3.368335 5.285884 4.134767 3.165038 4.518034 42 H 3.389608 8.044754 4.798044 6.928784 6.055451 43 H 2.134963 8.059002 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017905 46 H 4.248065 7.374731 6.209551 2.666751 3.061480 47 H 4.429977 8.567317 6.828814 3.905822 2.517677 48 H 3.069206 7.874696 5.717752 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310180 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297330 4.956762 4.300709 0.000000 40 H 4.757451 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816692 10.106689 7.357373 5.450545 42 H 11.084967 12.244072 13.927728 11.594697 9.501904 43 H 9.709099 11.156530 13.133656 11.554041 9.237551 44 H 6.037514 7.109291 9.066269 8.305764 6.107572 45 H 4.817792 5.517068 7.341618 6.676303 4.594743 46 H 5.810676 6.875702 8.450144 6.369289 4.032614 47 H 5.372560 6.960250 8.855921 7.529304 5.142399 48 H 6.701211 8.108446 9.920198 8.081950 5.695498 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062548 4.763049 4.394181 47 H 4.895080 6.879769 5.991000 4.921320 4.816774 48 H 3.550838 5.138578 4.553028 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434180458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000008 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3127 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2599 481. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000164 -0.000001160 -0.000000823 2 9 -0.000000055 -0.000000325 -0.000000225 3 9 0.000001032 0.000001374 0.000000599 4 8 0.000000298 0.000000377 0.000000140 5 7 -0.000000728 0.000000268 0.000000616 6 7 -0.000000859 0.000000488 0.000000724 7 7 -0.000000929 0.000000850 0.000001121 8 7 0.000000067 -0.000000371 -0.000000361 9 7 -0.000000277 0.000000130 0.000000167 10 6 -0.000001025 0.000000770 0.000001096 11 6 -0.000000839 0.000000466 0.000000794 12 6 -0.000000454 -0.000000060 0.000000149 13 6 0.000000063 0.000000038 0.000000009 14 6 0.000000341 -0.000000320 -0.000000448 15 6 0.000000875 -0.000000222 -0.000000594 16 6 0.000000176 -0.000000624 -0.000000464 17 6 -0.000000208 -0.000001130 -0.000000773 18 6 -0.000000090 -0.000000675 -0.000000490 19 6 -0.000000037 -0.000000149 0.000000248 20 6 -0.000000162 -0.000000502 -0.000000362 21 6 -0.000000438 -0.000000799 -0.000000432 22 6 -0.000000632 -0.000000560 -0.000000242 23 6 -0.000000226 -0.000000166 -0.000000094 24 6 0.000000142 0.000000096 -0.000000108 25 6 0.000000082 -0.000000027 -0.000000153 26 6 0.000000312 0.000000291 0.000000093 27 6 0.000000581 0.000000734 0.000000324 28 6 0.000000758 0.000000968 0.000000371 29 6 0.000000684 0.000000741 0.000000273 30 6 0.000000384 0.000000315 0.000000078 31 6 0.000000211 0.000000108 -0.000000045 32 1 -0.000001145 0.000000987 0.000001314 33 1 -0.000000747 0.000000468 0.000000682 34 1 0.000000173 0.000000189 0.000000086 35 1 0.000000179 -0.000000560 -0.000000533 36 1 -0.000000403 -0.000001392 -0.000000934 37 1 -0.000000655 -0.000001151 -0.000000553 38 1 -0.000000702 -0.000000858 -0.000000295 39 1 0.000000369 0.000000416 0.000000172 40 1 0.000000397 0.000000131 -0.000000065 41 1 0.000000660 0.000000907 0.000000407 42 1 0.000000816 0.000000933 0.000000345 43 1 0.000000310 0.000000138 -0.000000040 44 1 -0.000000624 -0.000000284 0.000000072 45 1 -0.000000626 -0.000000285 0.000000061 46 1 0.000001037 0.000000024 -0.000000465 47 1 0.000001033 -0.000000513 -0.000000885 48 1 0.000001045 -0.000000073 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001392 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 0.000000224 RMS 0.000000040 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 84 DE= 6.00D-11 DEPred=-3.50D-12 R=-1.71D+01 Trust test=-1.71D+01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00202 0.00239 0.00322 0.00348 0.00768 Eigenvalues --- 0.00974 0.01084 0.01326 0.01458 0.01635 Eigenvalues --- 0.01806 0.01886 0.02035 0.02062 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02261 0.02265 0.02288 0.02300 0.02375 Eigenvalues --- 0.02456 0.02493 0.02718 0.03212 0.04390 Eigenvalues --- 0.04763 0.04790 0.05125 0.05433 0.05547 Eigenvalues --- 0.05625 0.06013 0.06392 0.06630 0.07317 Eigenvalues --- 0.07710 0.08342 0.08498 0.09564 0.12664 Eigenvalues --- 0.15258 0.15537 0.15821 0.15930 0.15987 Eigenvalues --- 0.15998 0.16003 0.16004 0.16012 0.16015 Eigenvalues --- 0.16022 0.16059 0.16182 0.16816 0.18732 Eigenvalues --- 0.19113 0.19381 0.20778 0.21939 0.22112 Eigenvalues --- 0.22249 0.22991 0.23395 0.23617 0.23829 Eigenvalues --- 0.24130 0.24692 0.24781 0.24941 0.24997 Eigenvalues --- 0.25066 0.25253 0.25793 0.26123 0.27083 Eigenvalues --- 0.27582 0.29141 0.29404 0.30512 0.31484 Eigenvalues --- 0.32056 0.33777 0.34148 0.34429 0.34514 Eigenvalues --- 0.34575 0.34670 0.34713 0.34831 0.35348 Eigenvalues --- 0.35423 0.35454 0.35483 0.35497 0.35552 Eigenvalues --- 0.35670 0.35968 0.36030 0.36280 0.37143 Eigenvalues --- 0.39248 0.40567 0.41394 0.42503 0.42577 Eigenvalues --- 0.43091 0.43986 0.45534 0.45919 0.46568 Eigenvalues --- 0.46850 0.46960 0.47057 0.47346 0.47897 Eigenvalues --- 0.47931 0.48208 0.49290 0.52040 0.52696 Eigenvalues --- 0.53300 0.53923 0.54558 0.56312 0.59559 Eigenvalues --- 0.64052 0.67853 1.27043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.06346960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02436139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54425 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 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A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D2 3.11795 -0.00000 0.00000 -0.00001 -0.00001 3.11794 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D4 -3.11004 0.00000 0.00000 -0.00001 -0.00001 -3.11005 D5 1.22780 0.00000 0.00000 -0.00001 -0.00001 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00001 -0.00001 -0.88148 D7 -2.97792 0.00000 0.00000 -0.00001 -0.00001 -2.97792 D8 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 0.00000 0.00000 -0.00001 -0.00001 -1.58683 D15 2.55026 0.00000 0.00000 -0.00001 -0.00001 2.55025 D16 0.50799 -0.00000 0.00000 -0.00002 -0.00002 0.50797 D17 1.50695 -0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00001 -0.00001 -0.63917 D19 -2.68143 -0.00000 0.00000 -0.00002 -0.00002 -2.68144 D20 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00701 D27 -3.12471 0.00000 0.00000 0.00001 0.00001 -3.12470 D28 0.01282 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13881 -0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89636 -0.00000 0.00000 -0.00001 -0.00001 0.89635 D31 3.01551 -0.00000 0.00000 -0.00001 -0.00001 3.01551 D32 -1.15455 -0.00000 0.00000 -0.00001 -0.00001 -1.15456 D33 3.02986 -0.00000 0.00000 -0.00000 -0.00000 3.02986 D34 -1.13416 -0.00000 0.00000 -0.00000 -0.00000 -1.13417 D35 0.97896 -0.00000 0.00000 -0.00000 -0.00000 0.97895 D36 -1.16442 0.00000 0.00000 -0.00000 -0.00000 -1.16443 D37 0.95474 0.00000 0.00000 -0.00000 -0.00000 0.95473 D38 3.06786 -0.00000 0.00000 -0.00000 -0.00000 3.06785 D39 -1.04156 0.00000 0.00000 -0.00001 -0.00001 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00001 -0.00001 1.08681 D41 -3.13241 0.00000 0.00000 -0.00001 -0.00001 -3.13242 D42 3.12619 0.00000 0.00000 -0.00001 -0.00001 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00001 -0.00001 -1.02862 D44 1.03534 0.00000 0.00000 -0.00001 -0.00001 1.03533 D45 1.02089 -0.00000 0.00000 -0.00001 -0.00001 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13393 D47 -1.06997 0.00000 0.00000 -0.00001 -0.00001 -1.06997 D48 -0.02020 0.00000 0.00000 0.00000 0.00000 -0.02019 D49 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D50 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 D51 -1.06029 -0.00000 0.00000 0.00000 0.00000 -1.06029 D52 -2.11725 0.00000 0.00000 0.00000 0.00000 -2.11725 D53 1.04342 0.00000 0.00000 0.00000 0.00000 1.04342 D54 1.00218 0.00000 0.00000 -0.00000 -0.00000 1.00218 D55 3.09864 0.00000 0.00000 -0.00000 -0.00000 3.09864 D56 -1.09100 0.00000 0.00000 -0.00000 -0.00000 -1.09101 D57 -1.13589 -0.00000 0.00000 -0.00001 -0.00001 -1.13589 D58 0.96057 -0.00000 0.00000 -0.00001 -0.00001 0.96056 D59 3.05411 -0.00000 0.00000 -0.00001 -0.00001 3.05411 D60 3.08133 0.00000 0.00000 -0.00000 -0.00000 3.08133 D61 -1.10540 0.00000 0.00000 -0.00000 -0.00000 -1.10540 D62 0.98814 0.00000 0.00000 -0.00000 -0.00000 0.98814 D63 2.35878 0.00000 0.00000 0.00004 0.00004 2.35882 D64 -0.80881 0.00000 0.00000 0.00003 0.00003 -0.80878 D65 -1.77704 0.00000 0.00000 0.00004 0.00004 -1.77700 D66 1.33855 0.00000 0.00000 0.00003 0.00003 1.33858 D67 0.29797 0.00000 0.00000 0.00004 0.00004 0.29800 D68 -2.86962 0.00000 0.00000 0.00003 0.00003 -2.86959 D69 -0.01263 -0.00000 0.00000 -0.00000 -0.00000 -0.01263 D70 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10205 0.00000 0.00000 0.00001 0.00001 3.10206 D72 -0.02270 0.00000 0.00000 0.00001 0.00001 -0.02270 D73 2.87204 0.00000 0.00000 0.00007 0.00007 2.87212 D74 -0.27222 0.00000 0.00000 0.00007 0.00007 -0.27215 D75 -0.28724 0.00000 0.00000 0.00007 0.00007 -0.28717 D76 2.85167 0.00000 0.00000 0.00008 0.00008 2.85175 D77 3.12732 -0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00001 0.00001 -0.03456 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00001 0.00001 3.10968 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D82 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13621 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.350119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961303 7.972118 6.683883 2 9 0 -2.022709 10.800308 2.799969 3 9 0 2.363332 9.401643 -0.057894 4 8 0 1.083661 8.433635 4.451393 5 7 0 1.115830 11.188018 5.100694 6 7 0 2.092505 10.915180 5.989036 7 7 0 2.736867 12.567142 4.584372 8 7 0 -0.483747 7.382308 6.488691 9 7 0 3.757628 4.217091 11.984194 10 6 0 3.038601 11.766956 5.638114 11 6 0 1.518657 12.169492 4.271770 12 6 0 -0.113270 10.433299 5.104930 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348441 8.333705 4.370291 15 6 0 -1.349813 7.107184 3.450946 16 6 0 -1.467943 7.888974 5.800952 17 6 0 -2.181515 7.280171 8.044540 18 6 0 -0.860950 7.037295 7.767577 19 6 0 2.977506 4.699723 11.271022 20 6 0 0.126029 6.446918 8.681547 21 6 0 -0.110959 6.377320 10.061335 22 6 0 0.818068 5.803842 10.912870 23 6 0 2.015377 5.291690 10.394979 24 6 0 2.267429 5.364891 9.019381 25 6 0 1.329245 5.937683 8.175669 26 6 0 0.054290 9.652224 2.721911 27 6 0 1.172030 9.309940 1.960948 28 6 0 1.278429 9.746364 0.649436 29 6 0 0.303684 10.525238 0.045845 30 6 0 -0.815983 10.874539 0.793112 31 6 0 -0.919922 10.436977 2.102819 32 1 0 3.980008 11.816081 6.168296 33 1 0 0.898828 12.558077 3.475550 34 1 0 0.937431 8.020059 5.322181 35 1 0 -2.212724 8.960757 4.132456 36 1 0 -2.731565 7.071885 8.950863 37 1 0 -1.022516 6.791887 10.479751 38 1 0 0.628906 5.756582 11.979914 39 1 0 3.195507 4.970252 8.619802 40 1 0 1.519476 5.989470 7.109500 41 1 0 1.954059 8.706399 2.404497 42 1 0 0.422923 10.848256 -0.982154 43 1 0 -1.610940 11.481386 0.373724 44 1 0 -0.936725 11.089847 4.817269 45 1 0 -0.268719 10.108208 6.135431 46 1 0 -0.459665 6.501023 3.633309 47 1 0 -2.235885 6.493301 3.632631 48 1 0 -1.352929 7.413234 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895345 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643139 4.240032 4.786258 0.000000 5 N 5.428767 3.910764 5.599859 2.830062 0.000000 6 N 5.889431 5.207526 6.239351 3.088717 1.348141 7 N 7.615204 5.381390 5.631212 4.453836 2.190053 8 N 2.554263 5.259069 7.418985 2.777164 4.355297 9 N 9.345457 12.692558 13.184670 9.037280 10.146699 10 C 7.175882 5.882715 6.204450 4.042416 2.078711 11 C 6.595929 4.072117 5.207730 3.765384 1.346357 12 C 4.081886 3.015543 5.818301 2.420415 1.442326 13 C 4.030198 2.884441 4.876901 1.399904 2.493155 14 C 2.843373 3.000781 5.875932 2.435504 3.840993 15 C 3.714417 3.809951 5.600352 2.946551 5.045222 16 C 1.736837 4.217764 7.161907 2.937456 4.248522 17 C 1.714132 6.318395 9.529203 4.990246 5.899998 18 C 2.541608 6.339329 8.787726 4.090031 5.314925 19 C 8.186566 11.574888 12.281269 8.002255 9.145313 20 C 3.981020 7.626404 9.492826 4.770566 6.023308 21 C 4.698407 8.714645 10.847461 6.093192 7.018246 22 C 6.072018 9.942527 11.648591 6.981191 7.928392 23 C 6.761972 10.214460 11.237229 6.787203 7.975295 24 C 6.292204 9.307531 9.934862 5.628944 7.112742 25 C 4.977264 7.986167 8.992213 4.490024 6.088270 26 C 5.254882 2.374471 3.622399 2.352801 3.023928 27 C 6.417190 3.623743 2.345918 2.641597 3.659008 28 C 7.585369 4.078370 1.340210 4.026919 4.681720 29 C 7.825733 3.615655 2.348485 4.938828 5.162398 30 C 6.908518 2.342898 3.605785 4.790582 4.731324 31 C 5.588283 1.354314 4.064524 3.680152 3.700757 32 H 7.951332 6.957732 6.870851 4.772580 3.120537 33 H 6.798899 3.475850 4.959140 4.242340 2.136643 34 H 4.129970 4.780561 5.734734 0.975038 3.180699 35 H 2.836822 2.279380 6.220425 3.353465 4.120369 36 H 2.449980 7.227525 10.608650 6.054382 6.824134 37 H 4.422721 8.720486 11.371752 6.593361 7.268614 38 H 6.770979 10.804704 12.696594 8.003252 8.778455 39 H 7.117956 9.751399 9.779168 5.816403 7.441088 40 H 4.918274 7.366362 7.982890 3.637225 5.587766 41 H 6.558437 4.511712 2.591184 2.240933 3.759061 42 H 8.859643 4.504206 2.590779 5.982508 6.131606 43 H 7.345512 2.553446 4.506269 5.759952 5.464941 44 H 4.159735 2.309262 6.124347 3.357273 2.074355 45 H 3.480472 3.831552 6.766402 2.732966 2.038050 46 H 4.210501 4.649884 5.477945 2.605016 5.157841 47 H 3.467458 4.391934 6.575045 3.931241 5.952274 48 H 4.608095 3.475534 4.880060 3.343440 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400899 6.393848 0.000000 9 N 9.142153 11.203691 7.629444 0.000000 10 C 1.320518 1.357098 5.688194 9.888892 0.000000 11 C 2.202635 1.319045 5.642827 11.301998 2.083066 12 C 2.424726 3.598270 3.370548 10.047357 3.463700 13 C 3.299935 4.399370 2.972978 10.018950 4.284466 14 C 4.596135 5.887068 2.477997 10.049376 5.713206 15 C 5.726455 6.913520 3.170751 10.356396 6.764271 16 C 4.676547 6.406696 1.303203 8.889421 5.947622 17 C 5.975419 8.007204 2.305106 7.757368 7.291895 18 C 5.188843 7.325046 1.377267 6.860370 6.489284 19 C 8.204542 10.327898 6.484382 1.161955 9.037652 20 C 5.575124 7.814120 2.460772 5.391486 6.785894 21 C 6.483135 8.741918 3.729980 4.830108 7.650672 22 C 7.210694 9.459065 4.874385 3.508067 8.265140 23 C 7.144363 9.338946 5.086785 2.591488 8.099619 24 C 6.326081 8.471252 4.247744 3.511161 7.281079 25 C 5.489937 7.669977 2.867015 4.833461 6.583426 26 C 4.052590 4.377411 4.430648 11.359810 4.677868 27 C 4.432782 4.465471 5.192092 11.536373 4.800267 28 C 5.526317 5.056437 6.541478 12.852861 5.662853 29 C 6.218798 5.539673 7.211680 13.937239 6.347843 30 C 5.954710 5.464549 6.689221 13.801444 6.255260 31 C 4.940250 4.905896 5.362567 12.578077 5.471477 32 H 2.099149 2.149025 6.299691 9.571770 1.081551 33 H 3.231344 2.146615 6.146472 12.253236 3.143435 34 H 3.187572 4.945534 1.946078 8.173035 4.307432 35 H 5.079532 6.140740 3.321552 10.945194 6.141512 36 H 6.842148 8.897632 3.348334 7.711069 8.143268 37 H 6.846271 9.068739 4.070310 5.634066 8.042725 38 H 8.040142 10.272355 5.833910 3.486969 9.063645 39 H 6.593915 8.614394 4.888410 3.493189 7.423628 40 H 5.083937 7.150111 2.517598 5.649186 6.152402 41 H 4.212695 4.502220 4.937283 10.732071 4.582523 42 H 7.168645 6.268582 8.285432 14.940509 7.177307 43 H 6.750394 6.149134 7.447539 14.710355 7.029480 44 H 3.252657 3.966349 4.092027 10.983467 4.115275 45 H 2.499603 4.181590 2.757092 9.226308 3.733248 46 H 5.616743 6.922438 2.988386 9.630119 6.632282 47 H 6.621225 7.907315 3.466612 10.528625 7.723575 48 H 6.082939 6.931982 4.178307 11.320484 6.979504 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368274 1.552633 0.000000 14 C 4.789909 2.544335 1.564404 0.000000 15 C 5.876124 3.915066 2.558298 1.532824 0.000000 16 C 5.438843 2.965329 2.520205 1.502949 2.479451 17 C 7.199342 4.781335 4.814838 3.912039 4.671484 18 C 6.650011 4.379676 4.270405 3.668770 4.344788 19 C 10.339981 8.969252 8.934644 8.918504 9.256087 20 C 7.357541 5.361035 5.284904 4.931628 5.474783 21 C 8.350088 6.404445 6.529817 6.143840 6.764961 22 C 9.225862 7.485415 7.597330 7.341614 7.879005 23 C 9.221962 7.678014 7.633453 7.540953 7.927176 24 C 8.330851 6.832234 6.601524 6.595635 6.864947 25 C 7.356069 5.632127 5.345005 5.233719 5.555906 26 C 3.298950 2.513352 1.523504 2.534425 2.996703 27 C 3.692843 3.577507 2.531400 3.620876 3.664958 28 C 4.364695 4.718065 3.806381 4.768734 4.660621 29 C 4.694483 5.077070 4.349244 5.121833 5.100182 30 C 4.385032 4.390930 3.847891 4.419905 4.641338 31 C 3.694946 3.108596 2.562016 3.122309 3.617978 32 H 3.127292 4.449467 5.211950 6.614540 7.613455 33 H 1.081274 2.862499 3.565358 4.867864 5.896543 34 H 4.319605 2.641004 1.922196 2.495932 3.092951 35 H 4.923270 2.742588 2.168245 1.093959 2.155181 36 H 8.120585 5.739841 5.874184 4.948420 5.670942 37 H 8.597397 6.555556 6.819652 6.309432 7.043482 38 H 10.066407 8.347929 8.560003 8.273924 8.859050 39 H 8.575912 7.290214 6.944055 7.072384 7.207183 40 H 6.800395 5.141184 4.625473 4.606912 4.781958 41 H 3.958447 3.814233 2.720999 3.861316 3.816820 42 H 5.527207 6.124727 5.433033 6.173279 6.065524 43 H 5.046051 5.072062 4.696867 5.094051 5.354542 44 H 2.737171 1.091733 2.187180 2.822343 4.230731 45 H 3.304064 1.091687 2.177098 2.725872 4.169096 46 H 6.037627 4.212892 2.775798 2.166054 1.092270 47 H 6.835513 4.711342 3.511589 2.172277 1.093154 48 H 5.862115 4.238383 2.824821 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719890 3.028168 2.501874 3.717027 1.401721 22 C 5.975393 4.405038 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539159 4.940821 3.761742 2.452864 2.422913 25 C 4.155848 3.760971 2.484480 3.718941 1.401057 26 C 3.860925 6.241462 5.756238 10.303386 6.767304 27 C 4.871779 7.237148 6.558572 10.544729 7.379530 28 C 6.126220 8.528827 7.911001 11.881647 8.759519 29 C 6.573416 8.982527 8.552617 12.926350 9.551942 30 C 5.866610 8.207762 7.960504 12.739917 9.094978 31 C 4.524249 6.845516 6.606875 11.496171 7.764937 32 H 6.725867 7.877762 6.987801 8.813930 7.070891 33 H 5.727968 7.630234 7.210918 11.262504 8.065103 34 H 2.456059 4.205531 3.190605 7.111627 3.797168 35 H 2.118325 4.257904 4.329100 9.800715 5.699420 36 H 3.490891 1.080445 2.213722 6.603316 2.937510 37 H 4.826299 2.740794 2.728042 4.582950 2.161411 38 H 6.864652 5.070203 4.647976 2.671216 3.407151 39 H 6.181635 5.880393 4.631824 2.673888 3.406765 40 H 3.774265 4.029583 2.682803 4.594297 2.149950 41 H 4.890214 7.137730 6.282740 9.783463 6.917247 42 H 7.638276 10.049653 9.629619 13.945274 10.622949 43 H 6.510045 8.764542 8.659186 13.630697 9.868275 44 H 3.390489 5.145717 5.013306 9.889682 6.133423 45 H 2.544605 3.911685 3.527767 8.134124 4.477005 46 H 2.764364 4.799042 4.188173 8.566999 5.082388 47 H 2.690586 4.481859 4.391373 9.420264 5.574257 48 H 3.434104 5.704698 5.401278 10.236065 6.523417 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038622 9.082137 9.040802 7.933306 6.720625 27 C 8.709913 9.620547 9.380322 8.159950 7.072453 28 C 10.092804 11.004249 10.740709 9.499022 8.435213 29 C 10.848372 11.859528 11.722819 10.536120 9.391031 30 C 10.325792 11.436415 11.462140 10.369916 9.136558 31 C 8.970685 10.104630 10.190675 9.150087 7.885550 32 H 7.840401 8.285884 8.018249 7.258063 6.753640 33 H 9.088123 10.046887 10.095819 9.184174 8.130559 34 H 5.124187 6.015120 5.859969 4.742162 3.554181 35 H 6.800233 8.070058 8.399886 7.542153 6.167017 36 H 2.929700 4.249388 5.271435 5.282846 4.286901 37 H 1.085299 2.133441 3.389184 3.872045 3.401359 38 H 2.147944 1.084711 2.156489 3.406308 3.872409 39 H 3.871767 3.406649 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395171 2.144104 1.084245 41 H 8.265354 9.061332 8.689753 7.417585 6.431377 42 H 11.926145 12.926479 12.761289 11.554229 10.430765 43 H 11.052205 12.215081 12.324288 11.278327 10.012376 44 H 7.098593 8.256966 8.569969 7.790987 6.554255 45 H 5.418222 6.521702 6.823466 6.103136 4.910126 46 H 6.438665 7.423656 7.301266 6.143094 4.914324 47 H 6.771779 7.924888 8.077526 7.111274 5.801556 48 H 7.828311 8.929719 8.929481 7.816244 6.535108 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654300 5.645109 6.483832 7.257137 7.265028 33 H 3.118524 3.594308 4.004591 4.031067 3.601437 34 H 3.194575 3.607869 4.993091 5.875141 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094467 36 H 7.295135 8.312994 9.599302 10.021862 9.202094 37 H 8.338173 9.150226 10.519429 11.160784 10.513880 38 H 10.060658 10.644295 12.029962 12.855654 12.386514 39 H 8.159242 8.201688 9.487527 10.617591 10.592909 40 H 5.900294 6.136271 7.476950 8.482131 8.319556 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962246 4.031721 45 H 3.458956 4.487683 5.711457 6.130629 5.424678 46 H 3.320372 3.653661 4.738851 5.444897 5.226981 47 H 4.006634 4.726718 5.642010 5.964140 5.410567 48 H 2.663785 3.188630 3.929211 4.240279 3.854500 31 32 33 34 35 31 C 0.000000 32 H 6.514549 0.000000 33 H 3.113086 4.158739 0.000000 34 H 4.433457 4.937912 4.899504 0.000000 35 H 2.823116 7.116702 4.801456 3.496260 0.000000 36 H 7.842295 8.677286 8.559036 5.246704 5.201354 37 H 9.136202 8.297977 9.273583 5.652462 6.812397 38 H 11.039111 9.040040 10.892998 7.038744 8.940034 39 H 9.449492 7.313734 9.450563 5.027378 8.081421 40 H 7.127259 6.394488 7.532422 2.767051 5.623224 41 H 3.368335 5.285904 4.134742 3.165040 4.518033 42 H 3.389608 8.044780 4.798031 6.928785 6.055453 43 H 2.134963 8.059019 4.132738 6.554556 4.565499 44 H 2.791910 5.150433 2.706504 3.631941 2.574910 45 H 4.098062 4.579257 3.799999 2.544904 3.017897 46 H 4.248055 7.374734 6.209533 2.666765 3.061480 47 H 4.429973 8.567317 6.828807 3.905829 2.517678 48 H 3.069197 7.874705 5.717738 3.760584 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310140 0.000000 38 H 4.711469 2.459581 0.000000 39 H 6.297353 4.956762 4.300710 0.000000 40 H 4.757478 4.296998 4.956641 2.475662 0.000000 41 H 8.214720 8.816751 10.106734 7.357309 5.450469 42 H 11.084972 12.244129 13.927770 11.594641 9.501846 43 H 9.709110 11.156587 13.133695 11.553986 9.237495 44 H 6.037555 7.109397 9.066333 8.305663 6.107461 45 H 4.817834 5.517183 7.341687 6.676193 4.594611 46 H 5.810663 6.875695 8.450148 6.369352 4.032689 47 H 5.372527 6.960206 8.855897 7.529380 5.142489 48 H 6.701193 8.108441 9.920201 8.081996 5.695546 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456336 5.961570 4.511426 0.000000 45 H 4.563516 7.189301 6.073256 1.774091 0.000000 46 H 3.492811 6.401554 6.062537 4.763051 4.394185 47 H 4.895074 6.879763 5.990996 4.921323 4.816773 48 H 3.550839 5.138569 4.553017 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312742 0.0724252 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434472124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000036 -0.000022 0.000030 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1400 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3107 756. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 5 cycles NFock= 5 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 -0.000000293 -0.000001309 -0.000001039 2 9 0.000000002 -0.000000398 -0.000000325 3 9 0.000001217 0.000001324 0.000000435 4 8 0.000000529 0.000000249 -0.000000143 5 7 -0.000000988 0.000000633 0.000000450 6 7 -0.000000577 0.000000501 0.000000754 7 7 -0.000000813 0.000001017 0.000001275 8 7 -0.000000239 -0.000000366 -0.000000424 9 7 -0.000000551 0.000000234 0.000000033 10 6 -0.000001067 0.000000637 0.000001015 11 6 -0.000000992 -0.000000036 0.000001106 12 6 -0.000000373 -0.000000723 -0.000000105 13 6 -0.000000162 0.000000886 0.000000054 14 6 0.000000402 -0.000000583 -0.000000383 15 6 0.000000918 -0.000000108 -0.000000357 16 6 0.000000336 -0.000000410 -0.000000392 17 6 -0.000000369 -0.000000784 -0.000000854 18 6 0.000000071 -0.000000879 -0.000000600 19 6 0.000000226 -0.000000194 0.000000217 20 6 -0.000000008 -0.000000613 -0.000000046 21 6 -0.000000420 -0.000000741 -0.000000666 22 6 -0.000000029 -0.000000796 -0.000000528 23 6 -0.000000575 -0.000000054 0.000000100 24 6 -0.000000048 0.000000096 0.000000193 25 6 0.000000119 -0.000000145 -0.000000124 26 6 0.000000375 0.000000069 0.000000140 27 6 0.000000725 0.000000644 0.000000309 28 6 0.000000339 0.000001094 0.000000804 29 6 0.000000881 0.000000699 -0.000000009 30 6 0.000000457 0.000000254 0.000000173 31 6 0.000000002 0.000000354 0.000000122 32 1 -0.000001113 0.000001060 0.000001274 33 1 -0.000000742 0.000000549 0.000000589 34 1 0.000000126 0.000000126 0.000000312 35 1 0.000000040 -0.000000485 -0.000000573 36 1 -0.000000248 -0.000001435 -0.000000911 37 1 -0.000000666 -0.000001020 -0.000000586 38 1 -0.000000645 -0.000000823 -0.000000322 39 1 0.000000312 0.000000379 0.000000232 40 1 0.000000320 0.000000145 -0.000000096 41 1 0.000000668 0.000000966 0.000000407 42 1 0.000000793 0.000000917 0.000000412 43 1 0.000000264 0.000000137 -0.000000024 44 1 -0.000000666 -0.000000207 -0.000000103 45 1 -0.000000629 -0.000000199 0.000000215 46 1 0.000001018 0.000000025 -0.000000527 47 1 0.000000984 -0.000000581 -0.000000915 48 1 0.000001088 -0.000000107 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 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 0.000000472 RMS 0.000000108 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 85 DE= -1.50D-11 DEPred=-3.35D-11 R= 4.48D-01 Trust test= 4.48D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00219 0.00250 0.00321 0.00358 0.00766 Eigenvalues --- 0.00979 0.01061 0.01329 0.01429 0.01635 Eigenvalues --- 0.01806 0.01885 0.02031 0.02063 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02194 Eigenvalues --- 0.02205 0.02213 0.02215 0.02236 0.02243 Eigenvalues --- 0.02262 0.02264 0.02290 0.02298 0.02373 Eigenvalues --- 0.02464 0.02493 0.02720 0.03215 0.04398 Eigenvalues --- 0.04756 0.04867 0.05119 0.05427 0.05542 Eigenvalues --- 0.05625 0.06014 0.06378 0.06596 0.07302 Eigenvalues --- 0.07693 0.08326 0.08498 0.09559 0.12654 Eigenvalues --- 0.15090 0.15529 0.15818 0.15930 0.15970 Eigenvalues --- 0.15997 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16022 0.16073 0.16180 0.16743 0.18703 Eigenvalues --- 0.19104 0.19363 0.20884 0.21953 0.22128 Eigenvalues --- 0.22262 0.23000 0.23370 0.23606 0.23811 Eigenvalues --- 0.24134 0.24686 0.24780 0.24940 0.25003 Eigenvalues --- 0.25056 0.25246 0.25769 0.26081 0.26962 Eigenvalues --- 0.27532 0.29154 0.29374 0.30497 0.31499 Eigenvalues --- 0.31960 0.33785 0.34148 0.34433 0.34511 Eigenvalues --- 0.34555 0.34611 0.34717 0.34827 0.35349 Eigenvalues --- 0.35423 0.35455 0.35481 0.35497 0.35556 Eigenvalues --- 0.35669 0.35969 0.36043 0.36281 0.37106 Eigenvalues --- 0.39285 0.40501 0.41294 0.42532 0.42585 Eigenvalues --- 0.43094 0.43954 0.45533 0.45882 0.46706 Eigenvalues --- 0.46865 0.46956 0.47059 0.47346 0.47881 Eigenvalues --- 0.47907 0.48197 0.49306 0.52074 0.52516 Eigenvalues --- 0.53267 0.53914 0.54565 0.56307 0.59541 Eigenvalues --- 0.64031 0.67808 1.27092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.43774303D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44588 0.55412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54425 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 -0.00000 0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 -0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 -0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 -0.00000 0.00000 0.00000 1.94386 A28 1.92822 -0.00000 -0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 -0.00000 0.00000 1.91142 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 -0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 -0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13898 A41 2.16198 -0.00000 -0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 -0.00000 0.00000 0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24681 -0.00000 -0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 -0.00000 0.00000 -0.00000 2.20516 A48 2.11623 0.00000 -0.00000 0.00000 -0.00000 2.11623 A49 2.09257 0.00000 -0.00000 0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 0.00000 2.07438 A51 2.10890 0.00000 -0.00000 0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 -0.00000 -0.00000 -0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A54 2.09132 0.00000 -0.00000 0.00000 0.00000 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-0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 0.00000 -0.00412 D124 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 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 0.000035 0.000004 NO Predicted change in Energy=-3.981915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972132 6.683885 2 9 0 -2.022715 10.800294 2.799961 3 9 0 2.363350 9.401662 -0.057881 4 8 0 1.083665 8.433642 4.451397 5 7 0 1.115812 11.188028 5.100698 6 7 0 2.092492 10.915191 5.989035 7 7 0 2.736837 12.567168 4.584380 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757617 4.217060 11.984188 10 6 0 3.038581 11.766976 5.638116 11 6 0 1.518630 12.169509 4.271779 12 6 0 -0.113282 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348436 8.333696 4.370288 15 6 0 -1.349794 7.107173 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181506 7.280189 8.044545 18 6 0 -0.860945 7.037298 7.767576 19 6 0 2.977499 4.699699 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110929 6.377373 10.061339 22 6 0 0.818095 5.803888 10.912874 23 6 0 2.015373 5.291673 10.394974 24 6 0 2.267399 5.364820 9.019368 25 6 0 1.329219 5.937620 8.175657 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278441 9.746375 0.649443 29 6 0 0.303693 10.525242 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102817 32 1 0 3.979989 11.816107 6.168295 33 1 0 0.898796 12.558094 3.475562 34 1 0 0.937434 8.020062 5.322183 35 1 0 -2.212722 8.960742 4.132446 36 1 0 -2.731552 7.071911 8.950872 37 1 0 -1.022460 6.791991 10.479761 38 1 0 0.628956 5.756671 11.979923 39 1 0 3.195454 4.970133 8.619783 40 1 0 1.519429 5.989367 7.109482 41 1 0 1.954072 8.706415 2.404507 42 1 0 0.422934 10.848260 -0.982151 43 1 0 -1.610940 11.481375 0.373718 44 1 0 -0.936740 11.089840 4.817265 45 1 0 -0.268732 10.108207 6.135431 46 1 0 -0.459643 6.501018 3.633317 47 1 0 -2.235864 6.493285 3.632627 48 1 0 -1.352905 7.413219 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428745 3.910764 5.599856 2.830064 0.000000 6 N 5.889412 5.207525 6.239338 3.088713 1.348142 7 N 7.615182 5.381387 5.631208 4.453841 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355303 9 N 9.345456 12.692566 13.184669 9.037285 10.146722 10 C 7.175862 5.882713 6.204436 4.042414 2.078711 11 C 6.595905 4.072115 5.207734 3.765390 1.346356 12 C 4.081865 3.015544 5.818299 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714429 3.809953 5.600356 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318387 9.529201 4.990240 5.899978 18 C 2.541609 6.339326 8.787723 4.090028 5.314919 19 C 8.186566 11.574894 12.281268 8.002258 9.145332 20 C 3.981020 7.626404 9.492822 4.770564 6.023310 21 C 4.698408 8.714630 10.847442 6.093172 7.018209 22 C 6.072019 9.942516 11.648573 6.981175 7.928366 23 C 6.761972 10.214464 11.237227 6.787205 7.975309 24 C 6.292201 9.307550 9.934876 5.628966 7.112797 25 C 4.977262 7.986186 8.992228 4.490048 6.088324 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162396 30 C 6.908513 2.342898 3.605784 4.790581 4.731322 31 C 5.588276 1.354314 4.064524 3.680152 3.700755 32 H 7.951314 6.957729 6.870832 4.772578 3.120538 33 H 6.798874 3.475848 4.959154 4.242350 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180704 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227517 10.608648 6.054376 6.824109 37 H 4.422723 8.720454 11.371719 6.593326 7.268539 38 H 6.770981 10.804684 12.696567 8.003227 8.778406 39 H 7.117953 9.751430 9.779197 5.816441 7.441175 40 H 4.918270 7.366394 7.982923 3.637277 5.587861 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345506 2.553446 4.506269 5.759951 5.464940 44 H 4.159711 2.309262 6.124344 3.357273 2.074354 45 H 3.480448 3.831553 6.766401 2.732968 2.038050 46 H 4.210512 4.649887 5.477954 2.605013 5.157842 47 H 3.467480 4.391936 6.575050 3.931239 5.952275 48 H 4.608107 3.475539 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393856 0.000000 9 N 9.142180 11.203725 7.629445 0.000000 10 C 1.320518 1.357098 5.688202 9.888927 0.000000 11 C 2.202635 1.319046 5.642833 11.302025 2.083065 12 C 2.424727 3.598270 3.370552 10.047371 3.463701 13 C 3.299931 4.399370 2.972979 10.018956 4.284464 14 C 4.596134 5.887068 2.477995 10.049376 5.713206 15 C 5.726450 6.913521 3.170742 10.356381 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975401 8.007183 2.305106 7.757366 7.291876 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204566 10.327927 6.484383 1.161955 9.037682 20 C 5.575128 7.814125 2.460772 5.391485 6.785900 21 C 6.483095 8.741877 3.729975 4.830108 7.650630 22 C 7.210665 9.459036 4.874382 3.508066 8.265110 23 C 7.144382 9.338968 5.086785 2.591488 8.099642 24 C 6.326147 8.471323 4.247748 3.511162 7.281153 25 C 5.490001 7.670043 2.867020 4.833462 6.583496 26 C 4.052583 4.377410 4.430648 11.359814 4.677862 27 C 4.432772 4.465469 5.192092 11.536375 4.800257 28 C 5.526305 5.056433 6.541477 12.852863 5.662842 29 C 6.218789 5.539668 7.211679 13.937242 6.347832 30 C 5.954704 5.464544 6.689221 13.801448 6.255252 31 C 4.940245 4.905892 5.362567 12.578083 5.471471 32 H 2.099149 2.149025 6.299700 9.571811 1.081551 33 H 3.231344 2.146615 6.146478 12.253262 3.143435 34 H 3.187573 4.945541 1.946078 8.173039 4.307435 35 H 5.079534 6.140740 3.321553 10.945196 6.141513 36 H 6.842125 8.897605 3.348333 7.711063 8.143244 37 H 6.846190 9.068655 4.070301 5.634067 8.042640 38 H 8.040088 10.272298 5.833905 3.486967 9.063586 39 H 6.594018 8.614507 4.888417 3.493189 7.423747 40 H 5.084048 7.150223 2.517608 5.649187 6.152521 41 H 4.212682 4.502219 4.937282 10.732072 4.582512 42 H 7.168636 6.268577 8.285431 14.940511 7.177296 43 H 6.750389 6.149129 7.447539 14.710360 7.029473 44 H 3.252660 3.966347 4.092031 10.983482 4.115275 45 H 2.499607 4.181590 2.757099 9.226324 3.733250 46 H 5.616737 6.922441 2.988373 9.630098 6.632278 47 H 6.621222 7.907316 3.466604 10.528607 7.723573 48 H 6.082933 6.931982 4.178298 11.320468 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965324 2.520204 1.502949 2.479451 17 C 7.199320 4.781316 4.814830 3.912039 4.671491 18 C 6.650005 4.379669 4.270401 3.668769 4.344785 19 C 10.340004 8.969264 8.934649 8.918503 9.256073 20 C 7.357543 5.361034 5.284903 4.931626 5.474775 21 C 8.350048 6.404415 6.529798 6.143834 6.764961 22 C 9.225834 7.485393 7.597316 7.341609 7.879001 23 C 9.221979 7.678023 7.633456 7.540952 7.927163 24 C 8.330910 6.832272 6.601545 6.595638 6.864926 25 C 7.356125 5.632166 5.345028 5.233723 5.555885 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660625 29 C 4.694484 5.077069 4.349244 5.121834 5.100187 30 C 4.385031 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108595 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613451 33 H 1.081274 2.862498 3.565363 4.867866 5.896550 34 H 4.319612 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120558 5.739820 5.874175 4.948420 5.670951 37 H 8.597318 6.555496 6.819616 6.309419 7.043488 38 H 10.066355 8.347892 8.559979 8.273916 8.859050 39 H 8.576007 7.290274 6.944090 7.072390 7.207156 40 H 6.800494 5.141254 4.625517 4.606920 4.781926 41 H 3.958451 3.814231 2.720998 3.861317 3.816824 42 H 5.527208 6.124726 5.433032 6.173280 6.065529 43 H 5.046049 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552615 12.926352 9.551940 30 C 5.866609 8.207757 7.960501 12.739920 9.094976 31 C 4.524248 6.845509 6.606872 11.496175 7.764935 32 H 6.725866 7.877745 6.987800 8.813966 7.070899 33 H 5.727965 7.630212 7.210912 11.262525 8.065105 34 H 2.456059 4.205526 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826292 2.740803 2.728041 4.582952 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774270 4.029575 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764536 8.659183 13.630700 9.868274 44 H 3.390483 5.145698 5.013300 9.889695 6.133424 45 H 2.544600 3.911662 3.527761 8.134138 4.477007 46 H 2.764363 4.799047 4.188167 8.566979 5.082376 47 H 2.690588 4.481873 4.391373 9.420248 5.574251 48 H 3.434104 5.704704 5.401274 10.236049 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040803 7.933324 6.720644 27 C 8.709893 9.620530 9.380321 8.159967 7.072470 28 C 10.092785 11.004232 10.740707 9.499037 8.435229 29 C 10.848354 11.859512 11.722819 10.536136 9.391047 30 C 10.325775 11.436401 11.462141 10.369933 9.136575 31 C 8.970668 10.104616 10.190678 9.150105 7.885568 32 H 7.840358 8.285853 8.018276 7.258146 6.753716 33 H 9.088086 10.046861 10.095834 9.184228 8.130611 34 H 5.124167 6.015105 5.859971 4.742182 3.554205 35 H 6.800228 8.070055 8.399888 7.542158 6.167023 36 H 2.929708 4.249391 5.271430 5.282836 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061314 8.689751 7.417602 6.431395 42 H 11.926127 12.926463 12.761288 11.554244 10.430780 43 H 11.052189 12.215067 12.324290 11.278343 10.012392 44 H 7.098565 8.256947 8.569979 7.791022 6.554291 45 H 5.418190 6.521680 6.823477 6.103177 4.910169 46 H 6.438661 7.423648 7.301248 6.143066 4.914295 47 H 6.771788 7.924893 8.077513 7.111244 5.801525 48 H 7.828308 8.929712 8.929467 7.816224 6.535089 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645096 6.483816 7.257124 7.265018 33 H 3.118533 3.594321 4.004603 4.031077 3.601442 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338138 9.150191 10.519395 11.160751 10.513847 38 H 10.060634 10.644269 12.029935 12.855630 12.386491 39 H 8.159274 8.201719 9.487557 10.617621 10.592939 40 H 5.900332 6.136308 7.476983 8.482163 8.319588 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320376 3.653667 4.738859 5.444905 5.226988 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937914 4.899514 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842289 8.677264 8.559010 5.246697 5.201355 37 H 9.136169 8.297889 9.273508 5.652428 6.812386 38 H 11.039088 9.039978 10.892948 7.038721 8.940028 39 H 9.449523 7.313866 9.450650 5.027413 8.081431 40 H 7.127293 6.394613 7.532512 2.767106 5.623234 41 H 3.368335 5.285889 4.134755 3.165038 4.518034 42 H 3.389608 8.044765 4.798040 6.928784 6.055453 43 H 2.134963 8.059011 4.132740 6.554556 4.565497 44 H 2.791908 5.150434 2.706498 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017900 46 H 4.248061 7.374729 6.209543 2.666757 3.061480 47 H 4.429976 8.567314 6.828812 3.905825 2.517678 48 H 3.069203 7.874698 5.717748 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310162 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297340 4.956762 4.300709 0.000000 40 H 4.757463 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816716 10.106707 7.357342 5.450509 42 H 11.084969 12.244096 13.927745 11.594670 9.501877 43 H 9.709105 11.156555 13.133673 11.554016 9.237525 44 H 6.037533 7.109339 9.066299 8.305720 6.107524 45 H 4.817809 5.517118 7.341648 6.676256 4.594686 46 H 5.810670 6.875698 8.450144 6.369316 4.032646 47 H 5.372545 6.960231 8.855910 7.529338 5.142438 48 H 6.701203 8.108444 9.920199 8.081970 5.695518 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401563 6.062543 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816772 48 H 3.550839 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436139004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000021 0.000012 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3133 1504. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000040 -0.000001182 -0.000000838 2 9 -0.000000061 -0.000000326 -0.000000236 3 9 0.000001019 0.000001385 0.000000604 4 8 0.000000281 0.000000359 0.000000160 5 7 -0.000000830 0.000000244 0.000000510 6 7 -0.000000763 0.000000404 0.000000865 7 7 -0.000001051 0.000000674 0.000001272 8 7 0.000000180 -0.000000377 -0.000000433 9 7 -0.000000259 0.000000124 0.000000177 10 6 -0.000000979 0.000000960 0.000000905 11 6 -0.000000620 0.000000663 0.000000769 12 6 -0.000000495 -0.000000106 0.000000164 13 6 0.000000096 -0.000000010 -0.000000010 14 6 0.000000284 -0.000000368 -0.000000396 15 6 0.000000887 -0.000000190 -0.000000577 16 6 0.000000022 -0.000000530 -0.000000573 17 6 -0.000000347 -0.000001090 -0.000000771 18 6 -0.000000130 -0.000000699 -0.000000404 19 6 -0.000000086 -0.000000120 0.000000212 20 6 -0.000000114 -0.000000535 -0.000000284 21 6 -0.000000504 -0.000000751 -0.000000455 22 6 -0.000000585 -0.000000591 -0.000000228 23 6 -0.000000185 -0.000000193 -0.000000086 24 6 0.000000157 0.000000090 -0.000000094 25 6 0.000000107 -0.000000059 -0.000000165 26 6 0.000000273 0.000000349 0.000000071 27 6 0.000000593 0.000000736 0.000000303 28 6 0.000000810 0.000000932 0.000000388 29 6 0.000000634 0.000000775 0.000000279 30 6 0.000000385 0.000000308 0.000000088 31 6 0.000000227 0.000000106 -0.000000053 32 1 -0.000001201 0.000000964 0.000001310 33 1 -0.000000773 0.000000434 0.000000683 34 1 0.000000181 0.000000204 0.000000079 35 1 0.000000195 -0.000000582 -0.000000532 36 1 -0.000000359 -0.000001414 -0.000000931 37 1 -0.000000652 -0.000001125 -0.000000565 38 1 -0.000000699 -0.000000850 -0.000000272 39 1 0.000000356 0.000000405 0.000000176 40 1 0.000000377 0.000000135 -0.000000097 41 1 0.000000668 0.000000906 0.000000411 42 1 0.000000821 0.000000931 0.000000340 43 1 0.000000318 0.000000132 -0.000000039 44 1 -0.000000636 -0.000000270 0.000000048 45 1 -0.000000638 -0.000000283 0.000000141 46 1 0.000001040 0.000000009 -0.000000473 47 1 0.000001045 -0.000000503 -0.000000892 48 1 0.000001051 -0.000000076 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001414 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 0.000000178 RMS 0.000000035 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 86 DE= 2.73D-12 DEPred=-3.98D-11 R=-6.85D-02 Trust test=-6.85D-02 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00175 0.00239 0.00321 0.00347 0.00769 Eigenvalues --- 0.00975 0.01092 0.01332 0.01456 0.01636 Eigenvalues --- 0.01806 0.01886 0.02035 0.02062 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02205 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02261 0.02265 0.02289 0.02300 0.02375 Eigenvalues --- 0.02459 0.02493 0.02719 0.03216 0.04401 Eigenvalues --- 0.04768 0.04835 0.05121 0.05434 0.05548 Eigenvalues --- 0.05627 0.06015 0.06394 0.06630 0.07327 Eigenvalues --- 0.07716 0.08357 0.08490 0.09567 0.12670 Eigenvalues --- 0.15235 0.15534 0.15843 0.15932 0.15986 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16022 0.16073 0.16193 0.16812 0.18725 Eigenvalues --- 0.19107 0.19398 0.20812 0.21959 0.22166 Eigenvalues --- 0.22262 0.22997 0.23390 0.23652 0.23836 Eigenvalues --- 0.24129 0.24700 0.24786 0.24943 0.25001 Eigenvalues --- 0.25067 0.25253 0.25807 0.26121 0.27165 Eigenvalues --- 0.27590 0.29156 0.29415 0.30519 0.31516 Eigenvalues --- 0.32054 0.33785 0.34138 0.34428 0.34510 Eigenvalues --- 0.34575 0.34674 0.34752 0.34828 0.35348 Eigenvalues --- 0.35425 0.35454 0.35484 0.35497 0.35557 Eigenvalues --- 0.35669 0.35969 0.36052 0.36287 0.37233 Eigenvalues --- 0.39307 0.40631 0.41498 0.42513 0.42627 Eigenvalues --- 0.43087 0.43994 0.45536 0.45955 0.46544 Eigenvalues --- 0.46848 0.46965 0.47035 0.47364 0.47814 Eigenvalues --- 0.47910 0.48208 0.49379 0.52125 0.52937 Eigenvalues --- 0.53283 0.53951 0.54566 0.56306 0.59529 Eigenvalues --- 0.64044 0.67865 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.49297909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74236 0.25764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 0.00000 -0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 -0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 -0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 -0.00000 0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R48 2.62806 -0.00000 -0.00000 0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.417280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961298 7.972128 6.683884 2 9 0 -2.022713 10.800298 2.799963 3 9 0 2.363346 9.401658 -0.057883 4 8 0 1.083663 8.433640 4.451396 5 7 0 1.115816 11.188024 5.100697 6 7 0 2.092495 10.915187 5.989035 7 7 0 2.736846 12.567160 4.584377 8 7 0 -0.483746 7.382301 6.488687 9 7 0 3.757621 4.217070 11.984190 10 6 0 3.038587 11.766969 5.638115 11 6 0 1.518637 12.169504 4.271777 12 6 0 -0.113279 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348438 8.333698 4.370288 15 6 0 -1.349800 7.107176 3.450946 16 6 0 -1.467941 7.888971 5.800950 17 6 0 -2.181509 7.280185 8.044543 18 6 0 -0.860946 7.037297 7.767576 19 6 0 2.977502 4.699707 11.271017 20 6 0 0.126032 6.446916 8.681545 21 6 0 -0.110937 6.377359 10.061338 22 6 0 0.818088 5.803877 10.912873 23 6 0 2.015374 5.291678 10.394975 24 6 0 2.267407 5.364840 9.019371 25 6 0 1.329226 5.937637 8.175660 26 6 0 0.054292 9.652225 2.721912 27 6 0 1.172038 9.309948 1.960954 28 6 0 1.278439 9.746373 0.649442 29 6 0 0.303691 10.525241 0.045848 30 6 0 -0.815980 10.874536 0.793111 31 6 0 -0.919922 10.436973 2.102817 32 1 0 3.979995 11.816097 6.168294 33 1 0 0.898804 12.558090 3.475560 34 1 0 0.937432 8.020061 5.322183 35 1 0 -2.212723 8.960746 4.132448 36 1 0 -2.731556 7.071904 8.950870 37 1 0 -1.022475 6.791964 10.479758 38 1 0 0.628943 5.756648 11.979921 39 1 0 3.195469 4.970166 8.619787 40 1 0 1.519441 5.989395 7.109486 41 1 0 1.954069 8.706411 2.404505 42 1 0 0.422932 10.848260 -0.982151 43 1 0 -1.610939 11.481378 0.373719 44 1 0 -0.936737 11.089841 4.817266 45 1 0 -0.268730 10.108207 6.135431 46 1 0 -0.459649 6.501019 3.633315 47 1 0 -2.235870 6.493289 3.632628 48 1 0 -1.352911 7.413222 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895338 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428751 3.910765 5.599856 2.830064 0.000000 6 N 5.889418 5.207526 6.239339 3.088714 1.348142 7 N 7.615188 5.381388 5.631207 4.453839 2.190054 8 N 2.554263 5.259069 7.418984 2.777164 4.355301 9 N 9.345457 12.692564 13.184668 9.037283 10.146714 10 C 7.175867 5.882714 6.204437 4.042414 2.078711 11 C 6.595912 4.072116 5.207732 3.765388 1.346356 12 C 4.081871 3.015544 5.818299 2.420415 1.442326 13 C 4.030193 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840993 15 C 3.714426 3.809953 5.600356 2.946549 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248519 17 C 1.714132 6.318389 9.529201 4.990242 5.899983 18 C 2.541609 6.339327 8.787724 4.090028 5.314920 19 C 8.186566 11.574892 12.281267 8.002256 9.145326 20 C 3.981020 7.626405 9.492822 4.770564 6.023309 21 C 4.698408 8.714634 10.847446 6.093177 7.018218 22 C 6.072019 9.942519 11.648577 6.981179 7.928371 23 C 6.761972 10.214463 11.237226 6.787204 7.975304 24 C 6.292202 9.307545 9.934871 5.628959 7.112781 25 C 4.977262 7.986181 8.992223 4.490041 6.088309 26 C 5.254878 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681717 29 C 7.825732 3.615655 2.348484 4.938827 5.162396 30 C 6.908515 2.342898 3.605784 4.790582 4.731322 31 C 5.588278 1.354314 4.064524 3.680152 3.700755 32 H 7.951319 6.957730 6.870834 4.772577 3.120538 33 H 6.798881 3.475849 4.959150 4.242348 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180703 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227519 10.608648 6.054377 6.824115 37 H 4.422723 8.720463 11.371727 6.593335 7.268558 38 H 6.770981 10.804690 12.696573 8.003233 8.778418 39 H 7.117954 9.751422 9.779188 5.816430 7.441150 40 H 4.918271 7.366386 7.982913 3.637262 5.587834 41 H 6.558437 4.511712 2.591184 2.240931 3.759058 42 H 8.859642 4.504206 2.590779 5.982507 6.131604 43 H 7.345508 2.553446 4.506269 5.759951 5.464940 44 H 4.159718 2.309262 6.124344 3.357273 2.074355 45 H 3.480454 3.831553 6.766401 2.732968 2.038050 46 H 4.210508 4.649887 5.477952 2.605013 5.157841 47 H 3.467474 4.391935 6.575049 3.931239 5.952274 48 H 4.608104 3.475538 4.880062 3.343435 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400904 6.393853 0.000000 9 N 9.142171 11.203714 7.629445 0.000000 10 C 1.320518 1.357098 5.688199 9.888916 0.000000 11 C 2.202635 1.319046 5.642831 11.302016 2.083065 12 C 2.424727 3.598270 3.370551 10.047366 3.463701 13 C 3.299932 4.399369 2.972978 10.018954 4.284464 14 C 4.596134 5.887068 2.477996 10.049376 5.713205 15 C 5.726451 6.913520 3.170744 10.356385 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975405 8.007188 2.305106 7.757367 7.291881 18 C 5.188839 7.325042 1.377267 6.860370 6.489280 19 C 8.204557 10.327917 6.484383 1.161955 9.037672 20 C 5.575126 7.814122 2.460772 5.391486 6.785897 21 C 6.483104 8.741887 3.729977 4.830108 7.650640 22 C 7.210671 9.459042 4.874383 3.508066 8.265117 23 C 7.144375 9.338961 5.086786 2.591488 8.099634 24 C 6.326127 8.471302 4.247747 3.511162 7.281131 25 C 5.489983 7.670024 2.867019 4.833462 6.583476 26 C 4.052584 4.377410 4.430648 11.359813 4.677862 27 C 4.432773 4.465468 5.192091 11.536373 4.800257 28 C 5.526307 5.056432 6.541476 12.852861 5.662842 29 C 6.218790 5.539668 7.211679 13.937240 6.347833 30 C 5.954705 5.464545 6.689221 13.801447 6.255253 31 C 4.940246 4.905892 5.362567 12.578081 5.471472 32 H 2.099149 2.149024 6.299697 9.571798 1.081551 33 H 3.231344 2.146615 6.146476 12.253254 3.143435 34 H 3.187572 4.945538 1.946078 8.173037 4.307433 35 H 5.079534 6.140740 3.321553 10.945196 6.141512 36 H 6.842131 8.897612 3.348333 7.711065 8.143250 37 H 6.846210 9.068676 4.070304 5.634067 8.042661 38 H 8.040101 10.272311 5.833907 3.486967 9.063600 39 H 6.593989 8.614475 4.888416 3.493189 7.423713 40 H 5.084017 7.150191 2.517605 5.649188 6.152487 41 H 4.212684 4.502217 4.937282 10.732071 4.582512 42 H 7.168637 6.268576 8.285431 14.940509 7.177297 43 H 6.750390 6.149129 7.447539 14.710358 7.029474 44 H 3.252660 3.966347 4.092029 10.983478 4.115275 45 H 2.499606 4.181590 2.757097 9.226320 3.733250 46 H 5.616738 6.922439 2.988376 9.630103 6.632278 47 H 6.621222 7.907315 3.466606 10.528612 7.723572 48 H 6.082933 6.931981 4.178300 11.320472 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199325 4.781320 4.814832 3.912039 4.671489 18 C 6.650006 4.379670 4.270402 3.668769 4.344785 19 C 10.339996 8.969260 8.934647 8.918503 9.256077 20 C 7.357541 5.361034 5.284902 4.931626 5.474777 21 C 8.350058 6.404422 6.529802 6.143835 6.764961 22 C 9.225840 7.485398 7.597319 7.341610 7.879002 23 C 9.221973 7.678020 7.633454 7.540952 7.927166 24 C 8.330892 6.832261 6.601539 6.595637 6.864931 25 C 7.356109 5.632155 5.345021 5.233722 5.555890 26 C 3.298952 2.513351 1.523503 2.534425 2.996705 27 C 3.692844 3.577505 2.531399 3.620877 3.664962 28 C 4.364696 4.718063 3.806380 4.768734 4.660624 29 C 4.694483 5.077069 4.349244 5.121834 5.100186 30 C 4.385031 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862499 3.565362 4.867866 5.896549 34 H 4.319610 2.641005 1.922197 2.495932 3.092946 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120565 5.739825 5.874177 4.948420 5.670948 37 H 8.597337 6.555511 6.819625 6.309423 7.043486 38 H 10.066368 8.347901 8.559985 8.273918 8.859049 39 H 8.575980 7.290257 6.944080 7.072389 7.207163 40 H 6.800466 5.141235 4.625505 4.606918 4.781934 41 H 3.958449 3.814231 2.720998 3.861317 3.816823 42 H 5.527207 6.124726 5.433032 6.173280 6.065529 43 H 5.046049 5.072062 4.696866 5.094052 5.354546 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037630 4.212890 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719887 3.028171 2.501874 3.717028 1.401720 22 C 5.975392 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429535 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484479 3.718941 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544728 7.379527 28 C 6.126220 8.528824 7.910998 11.881646 8.759516 29 C 6.573416 8.982524 8.552615 12.926350 9.551940 30 C 5.866609 8.207759 7.960502 12.739919 9.094976 31 C 4.524248 6.845511 6.606873 11.496174 7.764936 32 H 6.725866 7.877749 6.987800 8.813954 7.070895 33 H 5.727966 7.630217 7.210914 11.262518 8.065103 34 H 2.456059 4.205527 3.190602 7.111629 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080444 2.213721 6.603313 2.937508 37 H 4.826294 2.740801 2.728041 4.582952 2.161411 38 H 6.864649 5.070207 4.647976 2.671216 3.407150 39 H 6.181639 5.880389 4.631825 2.673888 3.406765 40 H 3.774269 4.029578 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783462 6.917244 42 H 7.638275 10.049651 9.629617 13.945274 10.622947 43 H 6.510044 8.764538 8.659184 13.630699 9.868274 44 H 3.390484 5.145703 5.013301 9.889691 6.133423 45 H 2.544601 3.911668 3.527762 8.134134 4.477006 46 H 2.764363 4.799045 4.188168 8.566984 5.082378 47 H 2.690588 4.481870 4.391373 9.420253 5.574252 48 H 3.434103 5.704702 5.401275 10.236052 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038608 9.082126 9.040802 7.933319 6.720639 27 C 8.709898 9.620533 9.380321 8.159961 7.072465 28 C 10.092789 11.004236 10.740707 9.499032 8.435224 29 C 10.848358 11.859516 11.722818 10.536131 9.391042 30 C 10.325779 11.436404 11.462140 10.369927 9.136570 31 C 8.970672 10.104619 10.190677 9.150099 7.885563 32 H 7.840368 8.285860 8.018267 7.258121 6.753694 33 H 9.088095 10.046866 10.095829 9.184213 8.130596 34 H 5.124171 6.015108 5.859970 4.742176 3.554198 35 H 6.800230 8.070056 8.399887 7.542157 6.167021 36 H 2.929706 4.249391 5.271431 5.282839 4.286894 37 H 1.085299 2.133442 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265338 9.061317 8.689750 7.417596 6.431389 42 H 11.926132 12.926467 12.761288 11.554239 10.430776 43 H 11.052193 12.215071 12.324289 11.278338 10.012388 44 H 7.098572 8.256952 8.569976 7.791012 6.554281 45 H 5.418198 6.521685 6.823474 6.103166 4.910157 46 H 6.438662 7.423650 7.301252 6.143072 4.914302 47 H 6.771786 7.924892 8.077517 7.111252 5.801533 48 H 7.828308 8.929714 8.929470 7.816228 6.535093 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645097 6.483818 7.257125 7.265019 33 H 3.118531 3.594317 4.004599 4.031074 3.601440 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295130 8.312990 9.599299 10.021860 9.202090 37 H 8.338147 9.150199 10.519403 11.160760 10.513856 38 H 10.060640 10.644275 12.029941 12.855636 12.386497 39 H 8.159265 8.201710 9.487548 10.617612 10.592931 40 H 5.900321 6.136297 7.476974 8.482154 8.319579 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320376 3.653666 4.738858 5.444904 5.226987 47 H 4.006635 4.726721 5.642014 5.964143 5.410571 48 H 2.663786 3.188632 3.929214 4.240284 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937912 4.899511 0.000000 35 H 2.823116 7.116703 4.801457 3.496261 0.000000 36 H 7.842291 8.677269 8.559016 5.246698 5.201355 37 H 9.136178 8.297911 9.273527 5.652436 6.812390 38 H 11.039094 9.039993 10.892960 7.038727 8.940030 39 H 9.449514 7.313828 9.450626 5.027403 8.081428 40 H 7.127284 6.394578 7.532487 2.767091 5.623231 41 H 3.368335 5.285889 4.134751 3.165039 4.518034 42 H 3.389608 8.044766 4.798037 6.928784 6.055453 43 H 2.134963 8.059012 4.132739 6.554556 4.565498 44 H 2.791908 5.150434 2.706499 3.631942 2.574911 45 H 4.098062 4.579261 3.799997 2.544907 3.017900 46 H 4.248060 7.374728 6.209541 2.666759 3.061480 47 H 4.429976 8.567314 6.828811 3.905826 2.517678 48 H 3.069202 7.874698 5.717746 3.760578 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310157 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297344 4.956762 4.300709 0.000000 40 H 4.757467 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816724 10.106713 7.357332 5.450498 42 H 11.084970 12.244105 13.927751 11.594661 9.501868 43 H 9.709107 11.156564 13.133679 11.554007 9.237517 44 H 6.037539 7.109354 9.066308 8.305704 6.107507 45 H 4.817815 5.517135 7.341658 6.676239 4.594665 46 H 5.810667 6.875696 8.450144 6.369325 4.032657 47 H 5.372541 6.960224 8.855907 7.529349 5.142451 48 H 6.701200 8.108443 9.920199 8.081976 5.695525 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492817 6.401561 6.062542 4.763050 4.394183 47 H 4.895077 6.879767 5.990999 4.921322 4.816773 48 H 3.550840 5.138574 4.553023 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436516398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000005 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1014. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2813 2691. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000166 -0.000001143 -0.000000885 2 9 -0.000000048 -0.000000337 -0.000000235 3 9 0.000001046 0.000001380 0.000000586 4 8 0.000000237 0.000000353 0.000000155 5 7 -0.000000614 0.000000338 0.000000536 6 7 -0.000000879 0.000000458 0.000000687 7 7 -0.000001003 0.000000944 0.000001039 8 7 0.000000060 -0.000000415 -0.000000268 9 7 -0.000000233 0.000000089 0.000000215 10 6 -0.000001010 0.000000667 0.000001215 11 6 -0.000000965 0.000000436 0.000000815 12 6 -0.000000495 -0.000000101 0.000000167 13 6 0.000000114 0.000000180 0.000000009 14 6 0.000000328 -0.000000362 -0.000000421 15 6 0.000000904 -0.000000234 -0.000000596 16 6 0.000000126 -0.000000593 -0.000000474 17 6 -0.000000170 -0.000001107 -0.000000773 18 6 -0.000000059 -0.000000676 -0.000000566 19 6 -0.000000325 0.000000044 -0.000000027 20 6 -0.000000130 -0.000000513 -0.000000356 21 6 -0.000000395 -0.000000787 -0.000000400 22 6 -0.000000324 -0.000000670 -0.000000305 23 6 -0.000000241 -0.000000171 -0.000000049 24 6 0.000000056 0.000000072 0.000000089 25 6 0.000000162 -0.000000124 -0.000000094 26 6 0.000000327 0.000000263 0.000000111 27 6 0.000000586 0.000000748 0.000000296 28 6 0.000000705 0.000000977 0.000000437 29 6 0.000000708 0.000000738 0.000000258 30 6 0.000000414 0.000000314 0.000000025 31 6 0.000000202 0.000000083 0.000000030 32 1 -0.000001098 0.000001006 0.000001330 33 1 -0.000000704 0.000000443 0.000000722 34 1 0.000000192 0.000000194 0.000000074 35 1 0.000000167 -0.000000572 -0.000000542 36 1 -0.000000385 -0.000001413 -0.000000906 37 1 -0.000000671 -0.000001081 -0.000000560 38 1 -0.000000698 -0.000000809 -0.000000356 39 1 0.000000284 0.000000406 0.000000176 40 1 0.000000352 0.000000111 -0.000000067 41 1 0.000000654 0.000000923 0.000000400 42 1 0.000000812 0.000000930 0.000000358 43 1 0.000000298 0.000000138 -0.000000041 44 1 -0.000000593 -0.000000305 0.000000061 45 1 -0.000000627 -0.000000252 0.000000045 46 1 0.000001022 0.000000024 -0.000000474 47 1 0.000001026 -0.000000516 -0.000000889 48 1 0.000001051 -0.000000075 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001413 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 0.000000167 RMS 0.000000034 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 87 DE= -2.68D-11 DEPred=-4.42D-12 R= 6.07D+00 Trust test= 6.07D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00253 0.00321 0.00357 0.00766 Eigenvalues --- 0.00980 0.01064 0.01327 0.01434 0.01635 Eigenvalues --- 0.01807 0.01885 0.02032 0.02063 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02194 Eigenvalues --- 0.02205 0.02213 0.02215 0.02236 0.02243 Eigenvalues --- 0.02262 0.02264 0.02292 0.02298 0.02373 Eigenvalues --- 0.02463 0.02493 0.02720 0.03214 0.04399 Eigenvalues --- 0.04758 0.04861 0.05120 0.05422 0.05542 Eigenvalues --- 0.05625 0.06014 0.06378 0.06596 0.07290 Eigenvalues --- 0.07704 0.08326 0.08503 0.09558 0.12653 Eigenvalues --- 0.15109 0.15530 0.15821 0.15929 0.15970 Eigenvalues --- 0.15997 0.16003 0.16004 0.16008 0.16014 Eigenvalues --- 0.16022 0.16073 0.16169 0.16756 0.18703 Eigenvalues --- 0.19116 0.19353 0.20871 0.21957 0.22138 Eigenvalues --- 0.22269 0.22997 0.23374 0.23612 0.23816 Eigenvalues --- 0.24133 0.24695 0.24783 0.24942 0.25002 Eigenvalues --- 0.25057 0.25243 0.25773 0.26100 0.26970 Eigenvalues --- 0.27533 0.29156 0.29381 0.30504 0.31529 Eigenvalues --- 0.31992 0.33776 0.34137 0.34425 0.34511 Eigenvalues --- 0.34562 0.34619 0.34720 0.34828 0.35349 Eigenvalues --- 0.35423 0.35455 0.35484 0.35497 0.35562 Eigenvalues --- 0.35670 0.35968 0.36043 0.36270 0.37113 Eigenvalues --- 0.39282 0.40521 0.41316 0.42525 0.42572 Eigenvalues --- 0.43109 0.43958 0.45535 0.45886 0.46733 Eigenvalues --- 0.46864 0.46957 0.47084 0.47377 0.47891 Eigenvalues --- 0.47965 0.48201 0.49270 0.52090 0.52610 Eigenvalues --- 0.53260 0.53921 0.54565 0.56303 0.59548 Eigenvalues --- 0.64011 0.67802 1.27117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.13638027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20250469D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 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-0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.291192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972140 6.683886 2 9 0 -2.022718 10.800285 2.799957 3 9 0 2.363360 9.401675 -0.057876 4 8 0 1.083669 8.433646 4.451400 5 7 0 1.115802 11.188034 5.100699 6 7 0 2.092485 10.915201 5.989034 7 7 0 2.736817 12.567188 4.584385 8 7 0 -0.483743 7.382292 6.488683 9 7 0 3.757608 4.217040 11.984185 10 6 0 3.038567 11.766995 5.638117 11 6 0 1.518612 12.169522 4.271784 12 6 0 -0.113287 10.433297 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333690 4.370285 15 6 0 -1.349781 7.107166 3.450945 16 6 0 -1.467936 7.888966 5.800947 17 6 0 -2.181500 7.280198 8.044547 18 6 0 -0.860941 7.037299 7.767575 19 6 0 2.977492 4.699683 11.271013 20 6 0 0.126035 6.446913 8.681543 21 6 0 -0.110908 6.377412 10.061343 22 6 0 0.818113 5.803923 10.912878 23 6 0 2.015369 5.291662 10.394971 24 6 0 2.267377 5.364769 9.019361 25 6 0 1.329200 5.937574 8.175649 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172046 9.309957 1.960958 28 6 0 1.278448 9.746383 0.649447 29 6 0 0.303697 10.525245 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436968 2.102815 32 1 0 3.979975 11.816130 6.168296 33 1 0 0.898774 12.558106 3.475569 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212720 8.960732 4.132439 36 1 0 -2.731544 7.071924 8.950876 37 1 0 -1.022421 6.792068 10.479767 38 1 0 0.628989 5.756737 11.979931 39 1 0 3.195415 4.970047 8.619771 40 1 0 1.519394 5.989291 7.109470 41 1 0 1.954080 8.706426 2.404512 42 1 0 0.422939 10.848264 -0.982149 43 1 0 -1.610941 11.481368 0.373715 44 1 0 -0.936749 11.089835 4.817265 45 1 0 -0.268737 10.108205 6.135431 46 1 0 -0.459629 6.501014 3.633321 47 1 0 -2.235849 6.493275 3.632622 48 1 0 -1.352887 7.413211 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786257 0.000000 5 N 5.428732 3.910763 5.599854 2.830066 0.000000 6 N 5.889402 5.207524 6.239331 3.088712 1.348142 7 N 7.615168 5.381384 5.631210 4.453847 2.190054 8 N 2.554264 5.259070 7.418985 2.777165 4.355309 9 N 9.345455 12.692570 13.184673 9.037288 10.146738 10 C 7.175851 5.882711 6.204432 4.042417 2.078711 11 C 6.595890 4.072112 5.207737 3.765396 1.346356 12 C 4.081852 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714438 3.809955 5.600358 2.946547 5.045222 16 C 1.736837 4.217760 7.161907 2.937455 4.248517 17 C 1.714133 6.318381 9.529200 4.990238 5.899968 18 C 2.541608 6.339323 8.787723 4.090026 5.314917 19 C 8.186564 11.574897 12.281270 8.002261 9.145347 20 C 3.981020 7.626404 9.492822 4.770564 6.023314 21 C 4.698409 8.714617 10.847431 6.093158 7.018183 22 C 6.072019 9.942506 11.648564 6.981165 7.928348 23 C 6.761970 10.214466 11.237229 6.787207 7.975321 24 C 6.292199 9.307563 9.934890 5.628982 7.112837 25 C 4.977259 7.986199 8.992242 4.490067 6.088365 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681715 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908508 2.342898 3.605784 4.790581 4.731320 31 C 5.588271 1.354314 4.064524 3.680152 3.700753 32 H 7.951304 6.957727 6.870826 4.772580 3.120538 33 H 6.798858 3.475845 4.959163 4.242357 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180709 35 H 2.836821 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227511 10.608647 6.054372 6.824097 37 H 4.422724 8.720429 11.371696 6.593300 7.268486 38 H 6.770982 10.804668 12.696551 8.003210 8.778372 39 H 7.117951 9.751452 9.779223 5.816469 7.441238 40 H 4.918265 7.366419 7.982950 3.637316 5.587932 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131602 43 H 7.345501 2.553446 4.506269 5.759951 5.464937 44 H 4.159695 2.309263 6.124345 3.357273 2.074354 45 H 3.480434 3.831554 6.766400 2.732967 2.038050 46 H 4.210519 4.649890 5.477959 2.605013 5.157842 47 H 3.467494 4.391935 6.575051 3.931239 5.952275 48 H 4.608116 3.475542 4.880062 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400914 6.393864 0.000000 9 N 9.142201 11.203751 7.629444 0.000000 10 C 1.320518 1.357098 5.688211 9.888954 0.000000 11 C 2.202635 1.319046 5.642839 11.302045 2.083065 12 C 2.424727 3.598270 3.370555 10.047380 3.463701 13 C 3.299930 4.399372 2.972980 10.018960 4.284464 14 C 4.596135 5.887070 2.477994 10.049375 5.713207 15 C 5.726449 6.913523 3.170736 10.356372 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947621 17 C 5.975393 8.007173 2.305106 7.757364 7.291868 18 C 5.188840 7.325041 1.377267 6.860368 6.489281 19 C 8.204585 10.327950 6.484383 1.161955 9.037706 20 C 5.575134 7.814131 2.460772 5.391484 6.785908 21 C 6.483068 8.741849 3.729972 4.830108 7.650602 22 C 7.210647 9.459017 4.874380 3.508066 8.265091 23 C 7.144398 9.338987 5.086785 2.591488 8.099662 24 C 6.326197 8.471377 4.247751 3.511162 7.281211 25 C 5.490051 7.670095 2.867024 4.833461 6.583552 26 C 4.052580 4.377411 4.430648 11.359818 4.677860 27 C 4.432766 4.465471 5.192092 11.536378 4.800254 28 C 5.526299 5.056434 6.541477 12.852866 5.662837 29 C 6.218784 5.539667 7.211679 13.937245 6.347828 30 C 5.954700 5.464542 6.689221 13.801452 6.255248 31 C 4.940242 4.905890 5.362567 12.578086 5.471468 32 H 2.099149 2.149025 6.299709 9.571843 1.081551 33 H 3.231344 2.146615 6.146483 12.253279 3.143435 34 H 3.187577 4.945549 1.946079 8.173041 4.307441 35 H 5.079536 6.140741 3.321554 10.945197 6.141514 36 H 6.842115 8.897592 3.348333 7.711058 8.143233 37 H 6.846134 9.068595 4.070294 5.634068 8.042580 38 H 8.040051 10.272258 5.833902 3.486967 9.063546 39 H 6.594096 8.614593 4.888422 3.493188 7.423837 40 H 5.084133 7.150308 2.517615 5.649188 6.152612 41 H 4.212677 4.502223 4.937283 10.732075 4.582510 42 H 7.168630 6.268575 8.285431 14.940515 7.177291 43 H 6.750386 6.149125 7.447539 14.710364 7.029469 44 H 3.252660 3.966345 4.092032 10.983490 4.115275 45 H 2.499608 4.181589 2.757103 9.226332 3.733251 46 H 5.616736 6.922446 2.988365 9.630086 6.632280 47 H 6.621222 7.907318 3.466599 10.528598 7.723574 48 H 6.082929 6.931983 4.178293 11.320458 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199309 4.781305 4.814826 3.912039 4.671496 18 C 6.650003 4.379665 4.270399 3.668768 4.344784 19 C 10.340021 8.969271 8.934652 8.918502 9.256065 20 C 7.357547 5.361034 5.284902 4.931625 5.474772 21 C 8.350022 6.404392 6.529784 6.143829 6.764962 22 C 9.225816 7.485377 7.597306 7.341605 7.879000 23 C 9.221993 7.678029 7.633458 7.540951 7.927155 24 C 8.330955 6.832299 6.601560 6.595640 6.864913 25 C 7.356169 5.632194 5.345045 5.233725 5.555872 26 C 3.298955 2.513351 1.523503 2.534425 2.996706 27 C 3.692850 3.577505 2.531399 3.620878 3.664963 28 C 4.364700 4.718062 3.806380 4.768735 4.660627 29 C 4.694485 5.077069 4.349244 5.121834 5.100189 30 C 4.385030 4.390930 3.847890 4.419906 4.641344 31 C 3.694944 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867868 5.896554 34 H 4.319620 2.641008 1.922198 2.495931 3.092941 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120544 5.739808 5.874171 4.948421 5.670957 37 H 8.597262 6.555452 6.819589 6.309410 7.043493 38 H 10.066319 8.347864 8.559962 8.273911 8.859052 39 H 8.576078 7.290317 6.944116 7.072395 7.207139 40 H 6.800568 5.141306 4.625550 4.606926 4.781905 41 H 3.958456 3.814230 2.720999 3.861318 3.816825 42 H 5.527208 6.124726 5.433032 6.173280 6.065531 43 H 5.046047 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230730 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037637 4.212890 2.775800 2.166054 1.092269 47 H 6.835517 4.711342 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544733 7.379527 28 C 6.126220 8.528822 7.910997 11.881650 8.759516 29 C 6.573416 8.982521 8.552613 12.926355 9.551940 30 C 5.866607 8.207754 7.960499 12.739923 9.094976 31 C 4.524246 6.845505 6.606870 11.496178 7.764935 32 H 6.725868 7.877738 6.987802 8.813995 7.070908 33 H 5.727963 7.630199 7.210910 11.262540 8.065107 34 H 2.456059 4.205523 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826285 2.740809 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783466 6.917244 42 H 7.638275 10.049648 9.629615 13.945278 10.622946 43 H 6.510042 8.764532 8.659181 13.630703 9.868273 44 H 3.390479 5.145685 5.013295 9.889701 6.133423 45 H 2.544599 3.911650 3.527756 8.134145 4.477007 46 H 2.764362 4.799050 4.188164 8.566968 5.082369 47 H 2.690590 4.481883 4.391374 9.420239 5.574248 48 H 3.434104 5.704709 5.401273 10.236040 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038590 9.082112 9.040805 7.933339 6.720660 27 C 8.709881 9.620520 9.380323 8.159982 7.072486 28 C 10.092773 11.004222 10.740709 9.499051 8.435243 29 C 10.848342 11.859503 11.722821 10.536150 9.391061 30 C 10.325762 11.436391 11.462143 10.369946 9.136588 31 C 8.970655 10.104606 10.190680 9.150118 7.885582 32 H 7.840331 8.285835 8.018300 7.258210 6.753776 33 H 9.088061 10.046843 10.095846 9.184269 8.130649 34 H 5.124154 6.015095 5.859973 4.742198 3.554223 35 H 6.800224 8.070052 8.399888 7.542163 6.167027 36 H 2.929713 4.249393 5.271425 5.282828 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265322 9.061304 8.689753 7.417618 6.431411 42 H 11.926115 12.926454 12.761290 11.554257 10.430794 43 H 11.052176 12.215058 12.324291 11.278356 10.012405 44 H 7.098542 8.256931 8.569984 7.791047 6.554316 45 H 5.418165 6.521663 6.823482 6.103205 4.910199 46 H 6.438661 7.423645 7.301237 6.143048 4.914277 47 H 6.771798 7.924898 8.077505 7.111225 5.801506 48 H 7.828307 8.929710 8.929459 7.816211 6.535077 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483811 7.257118 7.265013 33 H 3.118538 3.594328 4.004610 4.031082 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312987 9.599296 10.021857 9.202085 37 H 8.338113 9.150167 10.519371 11.160727 10.513823 38 H 10.060617 10.644252 12.029919 12.855613 12.386474 39 H 8.159300 8.201746 9.487582 10.617645 10.592963 40 H 5.900362 6.136338 7.477011 8.482189 8.319613 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653672 4.738864 5.444911 5.226992 47 H 4.006636 4.726723 5.642015 5.964144 5.410571 48 H 2.663787 3.188631 3.929214 4.240286 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113091 4.158739 0.000000 34 H 4.433457 4.937920 4.899521 0.000000 35 H 2.823114 7.116705 4.801455 3.496261 0.000000 36 H 7.842285 8.677254 8.558995 5.246694 5.201356 37 H 9.136144 8.297828 9.273455 5.652405 6.812377 38 H 11.039071 9.039936 10.892914 7.038706 8.940024 39 H 9.449547 7.313967 9.450715 5.027439 8.081438 40 H 7.127319 6.394710 7.532578 2.767147 5.623242 41 H 3.368335 5.285885 4.134764 3.165038 4.518034 42 H 3.389608 8.044758 4.798044 6.928784 6.055451 43 H 2.134963 8.059006 4.132739 6.554556 4.565496 44 H 2.791909 5.150434 2.706495 3.631944 2.574911 45 H 4.098062 4.579262 3.799994 2.544909 3.017904 46 H 4.248064 7.374730 6.209550 2.666752 3.061480 47 H 4.429976 8.567316 6.828814 3.905823 2.517677 48 H 3.069205 7.874695 5.717751 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310179 0.000000 38 H 4.711483 2.459585 0.000000 39 H 6.297330 4.956762 4.300709 0.000000 40 H 4.757452 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816693 10.106690 7.357370 5.450542 42 H 11.084967 12.244073 13.927729 11.594694 9.501902 43 H 9.709101 11.156531 13.133657 11.554038 9.237549 44 H 6.037519 7.109295 9.066270 8.305760 6.107569 45 H 4.817796 5.517070 7.341619 6.676299 4.594738 46 H 5.810674 6.875702 8.450145 6.369293 4.032618 47 H 5.372557 6.960249 8.855922 7.529310 5.142404 48 H 6.701209 8.108446 9.920199 8.081954 5.695500 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921321 4.816774 48 H 3.550837 5.138576 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434903599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000021 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 951. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2599 481. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000102 -0.000001179 -0.000000756 2 9 -0.000000055 -0.000000323 -0.000000228 3 9 0.000001039 0.000001371 0.000000600 4 8 0.000000371 0.000000386 0.000000085 5 7 -0.000000861 0.000000171 0.000000704 6 7 -0.000000782 0.000000443 0.000000795 7 7 -0.000000858 0.000000689 0.000001316 8 7 0.000000090 -0.000000331 -0.000000528 9 7 -0.000000260 0.000000127 0.000000179 10 6 -0.000001063 0.000000989 0.000000869 11 6 -0.000000667 0.000000586 0.000000734 12 6 -0.000000440 -0.000000064 0.000000121 13 6 0.000000014 -0.000000082 0.000000028 14 6 0.000000351 -0.000000303 -0.000000459 15 6 0.000000832 -0.000000207 -0.000000586 16 6 0.000000187 -0.000000642 -0.000000466 17 6 -0.000000370 -0.000001098 -0.000000781 18 6 -0.000000158 -0.000000665 -0.000000426 19 6 -0.000000355 0.000000040 -0.000000041 20 6 -0.000000148 -0.000000515 -0.000000267 21 6 -0.000000431 -0.000000846 -0.000000283 22 6 -0.000000477 -0.000000623 -0.000000339 23 6 -0.000000073 -0.000000262 0.000000062 24 6 0.000000165 0.000000051 0.000000162 25 6 0.000000199 -0.000000044 -0.000000211 26 6 0.000000277 0.000000333 0.000000100 27 6 0.000000618 0.000000713 0.000000328 28 6 0.000000776 0.000000977 0.000000325 29 6 0.000000650 0.000000757 0.000000287 30 6 0.000000378 0.000000304 0.000000123 31 6 0.000000196 0.000000152 -0.000000131 32 1 -0.000001221 0.000000960 0.000001298 33 1 -0.000000804 0.000000487 0.000000640 34 1 0.000000147 0.000000189 0.000000120 35 1 0.000000191 -0.000000552 -0.000000524 36 1 -0.000000390 -0.000001382 -0.000000951 37 1 -0.000000642 -0.000001163 -0.000000571 38 1 -0.000000724 -0.000000839 -0.000000354 39 1 0.000000327 0.000000440 0.000000140 40 1 0.000000395 0.000000131 -0.000000104 41 1 0.000000673 0.000000894 0.000000422 42 1 0.000000820 0.000000932 0.000000345 43 1 0.000000323 0.000000128 -0.000000035 44 1 -0.000000654 -0.000000265 0.000000069 45 1 -0.000000641 -0.000000299 0.000000106 46 1 0.000001059 0.000000017 -0.000000460 47 1 0.000001050 -0.000000504 -0.000000889 48 1 0.000001045 -0.000000078 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000589 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 0.000000052 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 88 DE= 3.00D-11 DEPred=-1.29D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00239 0.00322 0.00347 0.00769 Eigenvalues --- 0.00974 0.01094 0.01327 0.01465 0.01636 Eigenvalues --- 0.01806 0.01886 0.02036 0.02062 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02205 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02261 0.02265 0.02291 0.02302 0.02375 Eigenvalues --- 0.02459 0.02493 0.02719 0.03216 0.04388 Eigenvalues --- 0.04768 0.04782 0.05125 0.05439 0.05548 Eigenvalues --- 0.05627 0.06016 0.06401 0.06638 0.07339 Eigenvalues --- 0.07729 0.08352 0.08496 0.09570 0.12677 Eigenvalues --- 0.15264 0.15528 0.15831 0.15935 0.15986 Eigenvalues --- 0.15999 0.16003 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16069 0.16177 0.16827 0.18727 Eigenvalues --- 0.19118 0.19405 0.20816 0.21927 0.22099 Eigenvalues --- 0.22247 0.22999 0.23394 0.23669 0.23834 Eigenvalues --- 0.24133 0.24705 0.24783 0.24941 0.25000 Eigenvalues --- 0.25060 0.25255 0.25799 0.26126 0.27089 Eigenvalues --- 0.27617 0.29173 0.29433 0.30523 0.31502 Eigenvalues --- 0.32014 0.33729 0.34147 0.34429 0.34507 Eigenvalues --- 0.34571 0.34668 0.34733 0.34829 0.35347 Eigenvalues --- 0.35423 0.35455 0.35488 0.35500 0.35560 Eigenvalues --- 0.35669 0.35969 0.36084 0.36301 0.37252 Eigenvalues --- 0.39299 0.40541 0.41168 0.42455 0.42640 Eigenvalues --- 0.43113 0.43994 0.45533 0.45907 0.46767 Eigenvalues --- 0.46890 0.46990 0.47097 0.47410 0.47812 Eigenvalues --- 0.47936 0.48209 0.49356 0.52124 0.52795 Eigenvalues --- 0.53355 0.53961 0.54570 0.56320 0.59522 Eigenvalues --- 0.64071 0.67893 1.27160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.78739344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37121 0.62879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 -0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 -0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 -0.00000 0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 0.00000 -0.00000 0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 -0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 0.00000 -0.00000 1.91142 A31 1.90451 0.00000 -0.00000 0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 0.00000 2.24680 A45 1.98998 -0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 -0.00000 0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 -0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 0.00000 2.09725 A59 2.09169 0.00000 -0.00000 0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 -0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 -0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 -0.00000 -0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 -0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 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0.00000 -0.00000 -0.88148 D7 -2.97792 -0.00000 -0.00000 0.00000 -0.00000 -2.97792 D8 0.00386 -0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10637 -0.00000 -0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 -0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 -0.00000 0.00000 -0.00000 -1.58682 D15 2.55026 0.00000 -0.00000 0.00000 -0.00000 2.55026 D16 0.50799 -0.00000 -0.00000 0.00000 -0.00000 0.50798 D17 1.50695 -0.00000 -0.00000 0.00000 -0.00000 1.50695 D18 -0.63915 -0.00000 -0.00001 0.00000 -0.00000 -0.63916 D19 -2.68143 -0.00000 -0.00001 0.00000 -0.00000 -2.68143 D20 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 0.00000 -0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13597 -0.00000 -0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.279442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972133 6.683885 2 9 0 -2.022715 10.800293 2.799960 3 9 0 2.363352 9.401664 -0.057880 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115811 11.188028 5.100698 6 7 0 2.092491 10.915192 5.989035 7 7 0 2.736835 12.567170 4.584381 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757616 4.217058 11.984187 10 6 0 3.038579 11.766978 5.638116 11 6 0 1.518627 12.169511 4.271780 12 6 0 -0.113282 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348436 8.333695 4.370287 15 6 0 -1.349793 7.107172 3.450946 16 6 0 -1.467939 7.888969 5.800949 17 6 0 -2.181505 7.280191 8.044545 18 6 0 -0.860944 7.037298 7.767576 19 6 0 2.977498 4.699697 11.271015 20 6 0 0.126033 6.446915 8.681544 21 6 0 -0.110926 6.377379 10.061339 22 6 0 0.818098 5.803894 10.912874 23 6 0 2.015372 5.291672 10.394973 24 6 0 2.267396 5.364813 9.019367 25 6 0 1.329216 5.937614 8.175656 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172041 9.309951 1.960955 28 6 0 1.278442 9.746377 0.649444 29 6 0 0.303694 10.525242 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979987 11.816109 6.168296 33 1 0 0.898793 12.558096 3.475564 34 1 0 0.937434 8.020062 5.322183 35 1 0 -2.212722 8.960741 4.132445 36 1 0 -2.731551 7.071913 8.950873 37 1 0 -1.022454 6.792003 10.479762 38 1 0 0.628961 5.756681 11.979924 39 1 0 3.195449 4.970121 8.619781 40 1 0 1.519423 5.989356 7.109480 41 1 0 1.954073 8.706417 2.404508 42 1 0 0.422935 10.848261 -0.982151 43 1 0 -1.610940 11.481374 0.373717 44 1 0 -0.936742 11.089839 4.817265 45 1 0 -0.268733 10.108207 6.135431 46 1 0 -0.459642 6.501017 3.633318 47 1 0 -2.235862 6.493283 3.632626 48 1 0 -1.352902 7.413218 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895334 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428743 3.910764 5.599856 2.830064 0.000000 6 N 5.889411 5.207525 6.239336 3.088713 1.348142 7 N 7.615180 5.381387 5.631208 4.453842 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355304 9 N 9.345456 12.692566 13.184669 9.037285 10.146723 10 C 7.175860 5.882713 6.204435 4.042415 2.078711 11 C 6.595903 4.072115 5.207734 3.765391 1.346356 12 C 4.081863 3.015544 5.818298 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840993 15 C 3.714431 3.809954 5.600357 2.946548 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248518 17 C 1.714132 6.318386 9.529201 4.990240 5.899976 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574894 12.281267 8.002258 9.145334 20 C 3.981020 7.626404 9.492822 4.770564 6.023311 21 C 4.698408 8.714628 10.847440 6.093170 7.018205 22 C 6.072019 9.942515 11.648571 6.981174 7.928363 23 C 6.761971 10.214464 11.237227 6.787205 7.975311 24 C 6.292201 9.307552 9.934878 5.628968 7.112802 25 C 4.977261 7.986188 8.992230 4.490051 6.088330 26 C 5.254875 2.374472 3.622399 2.352801 3.023926 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681716 29 C 7.825730 3.615655 2.348484 4.938827 5.162395 30 C 6.908512 2.342898 3.605784 4.790581 4.731322 31 C 5.588275 1.354314 4.064524 3.680152 3.700755 32 H 7.951313 6.957729 6.870831 4.772578 3.120538 33 H 6.798872 3.475848 4.959155 4.242351 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180705 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227516 10.608648 6.054375 6.824107 37 H 4.422724 8.720451 11.371715 6.593322 7.268531 38 H 6.770981 10.804682 12.696565 8.003224 8.778400 39 H 7.117953 9.751433 9.779201 5.816445 7.441183 40 H 4.918269 7.366398 7.982926 3.637283 5.587871 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345505 2.553446 4.506269 5.759951 5.464939 44 H 4.159709 2.309263 6.124344 3.357273 2.074354 45 H 3.480445 3.831553 6.766400 2.732968 2.038050 46 H 4.210513 4.649888 5.477955 2.605013 5.157842 47 H 3.467482 4.391935 6.575050 3.931239 5.952275 48 H 4.608109 3.475539 4.880063 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393857 0.000000 9 N 9.142182 11.203727 7.629444 0.000000 10 C 1.320518 1.357098 5.688203 9.888930 0.000000 11 C 2.202635 1.319046 5.642834 11.302027 2.083065 12 C 2.424727 3.598270 3.370553 10.047372 3.463701 13 C 3.299931 4.399370 2.972979 10.018956 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913521 3.170741 10.356379 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975399 8.007181 2.305106 7.757366 7.291875 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204567 10.327929 6.484383 1.161955 9.037684 20 C 5.575129 7.814125 2.460772 5.391485 6.785901 21 C 6.483090 8.741872 3.729975 4.830108 7.650625 22 C 7.210662 9.459032 4.874382 3.508066 8.265107 23 C 7.144384 9.338970 5.086785 2.591488 8.099644 24 C 6.326153 8.471330 4.247749 3.511162 7.281161 25 C 5.490008 7.670050 2.867021 4.833461 6.583504 26 C 4.052583 4.377410 4.430648 11.359815 4.677861 27 C 4.432770 4.465469 5.192092 11.536374 4.800256 28 C 5.526304 5.056433 6.541477 12.852862 5.662841 29 C 6.218788 5.539668 7.211679 13.937242 6.347832 30 C 5.954703 5.464544 6.689221 13.801448 6.255251 31 C 4.940245 4.905892 5.362567 12.578083 5.471471 32 H 2.099149 2.149024 6.299701 9.571814 1.081551 33 H 3.231344 2.146615 6.146479 12.253263 3.143435 34 H 3.187574 4.945542 1.946078 8.173039 4.307436 35 H 5.079534 6.140740 3.321553 10.945196 6.141513 36 H 6.842124 8.897603 3.348333 7.711062 8.143242 37 H 6.846181 9.068645 4.070300 5.634067 8.042630 38 H 8.040082 10.272291 5.833905 3.486967 9.063579 39 H 6.594029 8.614519 4.888418 3.493189 7.423759 40 H 5.084060 7.150235 2.517609 5.649187 6.152533 41 H 4.212681 4.502219 4.937282 10.732072 4.582511 42 H 7.168635 6.268576 8.285431 14.940511 7.177295 43 H 6.750389 6.149129 7.447539 14.710360 7.029473 44 H 3.252660 3.966346 4.092031 10.983483 4.115275 45 H 2.499607 4.181590 2.757100 9.226325 3.733250 46 H 5.616737 6.922442 2.988372 9.630096 6.632278 47 H 6.621222 7.907316 3.466603 10.528606 7.723573 48 H 6.082932 6.931982 4.178297 11.320466 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965324 2.520203 1.502949 2.479451 17 C 7.199318 4.781314 4.814830 3.912039 4.671492 18 C 6.650004 4.379669 4.270401 3.668769 4.344785 19 C 10.340005 8.969264 8.934649 8.918502 9.256072 20 C 7.357543 5.361034 5.284902 4.931626 5.474775 21 C 8.350044 6.404411 6.529796 6.143833 6.764961 22 C 9.225831 7.485391 7.597314 7.341608 7.879001 23 C 9.221980 7.678024 7.633456 7.540952 7.927162 24 C 8.330916 6.832276 6.601547 6.595638 6.864924 25 C 7.356131 5.632170 5.345030 5.233723 5.555883 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692847 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718062 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100187 30 C 4.385031 4.390930 3.847890 4.419906 4.641343 31 C 3.694945 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319613 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120556 5.739818 5.874175 4.948421 5.670952 37 H 8.597309 6.555489 6.819612 6.309418 7.043489 38 H 10.066349 8.347887 8.559977 8.273916 8.859050 39 H 8.576017 7.290280 6.944093 7.072391 7.207154 40 H 6.800504 5.141262 4.625522 4.606921 4.781923 41 H 3.958451 3.814231 2.720998 3.861318 3.816824 42 H 5.527208 6.124726 5.433032 6.173280 6.065530 43 H 5.046049 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169096 46 H 6.037633 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552615 12.926352 9.551940 30 C 5.866608 8.207757 7.960501 12.739920 9.094976 31 C 4.524248 6.845509 6.606872 11.496175 7.764935 32 H 6.725866 7.877744 6.987800 8.813969 7.070899 33 H 5.727965 7.630210 7.210912 11.262527 8.065105 34 H 2.456059 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937507 37 H 4.826291 2.740804 2.728041 4.582951 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029574 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764535 8.659183 13.630700 9.868274 44 H 3.390483 5.145697 5.013299 9.889695 6.133424 45 H 2.544600 3.911660 3.527760 8.134139 4.477007 46 H 2.764363 4.799047 4.188166 8.566977 5.082375 47 H 2.690588 4.481875 4.391374 9.420247 5.574251 48 H 3.434104 5.704705 5.401274 10.236047 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038602 9.082121 9.040803 7.933326 6.720647 27 C 8.709891 9.620528 9.380321 8.159969 7.072472 28 C 10.092783 11.004230 10.740707 9.499039 8.435231 29 C 10.848352 11.859511 11.722819 10.536138 9.391049 30 C 10.325773 11.436399 11.462141 10.369934 9.136577 31 C 8.970666 10.104614 10.190678 9.150107 7.885570 32 H 7.840354 8.285850 8.018279 7.258154 6.753724 33 H 9.088082 10.046858 10.095836 9.184234 8.130616 34 H 5.124165 6.015103 5.859971 4.742184 3.554207 35 H 6.800228 8.070054 8.399887 7.542159 6.167024 36 H 2.929708 4.249392 5.271429 5.282835 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265332 9.061312 8.689751 7.417604 6.431397 42 H 11.926125 12.926462 12.761288 11.554246 10.430782 43 H 11.052187 12.215066 12.324290 11.278345 10.012394 44 H 7.098562 8.256945 8.569980 7.791026 6.554295 45 H 5.418186 6.521678 6.823478 6.103181 4.910174 46 H 6.438661 7.423648 7.301246 6.143063 4.914293 47 H 6.771790 7.924894 8.077512 7.111241 5.801523 48 H 7.828308 8.929712 8.929466 7.816222 6.535087 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483815 7.257123 7.265018 33 H 3.118534 3.594322 4.004604 4.031078 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202088 37 H 8.338135 9.150187 10.519391 11.160748 10.513844 38 H 10.060631 10.644266 12.029933 12.855627 12.386488 39 H 8.159278 8.201723 9.487560 10.617624 10.592942 40 H 5.900336 6.136312 7.476987 8.482167 8.319591 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711455 6.130629 5.424678 46 H 3.320377 3.653669 4.738860 5.444907 5.226989 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937915 4.899515 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842288 8.677262 8.559007 5.246697 5.201356 37 H 9.136165 8.297879 9.273500 5.652425 6.812385 38 H 11.039086 9.039971 10.892943 7.038719 8.940028 39 H 9.449526 7.313880 9.450659 5.027417 8.081432 40 H 7.127297 6.394627 7.532521 2.767112 5.623235 41 H 3.368335 5.285888 4.134756 3.165038 4.518034 42 H 3.389608 8.044764 4.798041 6.928784 6.055453 43 H 2.134963 8.059010 4.132740 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574911 45 H 4.098062 4.579261 3.799996 2.544908 3.017901 46 H 4.248061 7.374729 6.209544 2.666756 3.061480 47 H 4.429976 8.567314 6.828813 3.905825 2.517678 48 H 3.069203 7.874697 5.717748 3.760575 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310165 0.000000 38 H 4.711478 2.459584 0.000000 39 H 6.297339 4.956762 4.300709 0.000000 40 H 4.757461 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816712 10.106704 7.357346 5.450514 42 H 11.084969 12.244093 13.927743 11.594673 9.501880 43 H 9.709104 11.156552 13.133671 11.554019 9.237528 44 H 6.037531 7.109333 9.066294 8.305725 6.107530 45 H 4.817807 5.517111 7.341644 6.676262 4.594693 46 H 5.810670 6.875698 8.450144 6.369313 4.032642 47 H 5.372547 6.960234 8.855912 7.529334 5.142433 48 H 6.701204 8.108444 9.920199 8.081967 5.695515 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492819 6.401564 6.062544 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816773 48 H 3.550839 5.138575 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436155011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2956 928. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 -0.000001140 -0.000000890 2 9 -0.000000051 -0.000000331 -0.000000236 3 9 0.000001032 0.000001383 0.000000599 4 8 0.000000250 0.000000367 0.000000162 5 7 -0.000000643 0.000000409 0.000000467 6 7 -0.000000854 0.000000405 0.000000771 7 7 -0.000001108 0.000000902 0.000001016 8 7 0.000000079 -0.000000415 -0.000000276 9 7 -0.000000197 0.000000069 0.000000239 10 6 -0.000000979 0.000000710 0.000001187 11 6 -0.000000869 0.000000474 0.000000793 12 6 -0.000000512 -0.000000089 0.000000168 13 6 0.000000108 0.000000086 -0.000000007 14 6 0.000000312 -0.000000346 -0.000000411 15 6 0.000000890 -0.000000232 -0.000000606 16 6 0.000000053 -0.000000552 -0.000000571 17 6 -0.000000138 -0.000001128 -0.000000781 18 6 -0.000000072 -0.000000713 -0.000000406 19 6 -0.000000302 0.000000026 0.000000018 20 6 -0.000000125 -0.000000499 -0.000000464 21 6 -0.000000447 -0.000000760 -0.000000433 22 6 -0.000000400 -0.000000645 -0.000000239 23 6 -0.000000159 -0.000000206 -0.000000102 24 6 0.000000056 0.000000085 0.000000011 25 6 0.000000140 -0.000000108 -0.000000062 26 6 0.000000341 0.000000284 0.000000077 27 6 0.000000567 0.000000755 0.000000308 28 6 0.000000742 0.000000960 0.000000416 29 6 0.000000699 0.000000738 0.000000270 30 6 0.000000390 0.000000319 0.000000045 31 6 0.000000216 0.000000081 0.000000010 32 1 -0.000001115 0.000000997 0.000001330 33 1 -0.000000686 0.000000424 0.000000761 34 1 0.000000187 0.000000200 0.000000067 35 1 0.000000188 -0.000000579 -0.000000531 36 1 -0.000000399 -0.000001405 -0.000000908 37 1 -0.000000677 -0.000001086 -0.000000545 38 1 -0.000000707 -0.000000808 -0.000000315 39 1 0.000000285 0.000000406 0.000000178 40 1 0.000000358 0.000000107 -0.000000063 41 1 0.000000651 0.000000922 0.000000397 42 1 0.000000813 0.000000933 0.000000349 43 1 0.000000303 0.000000137 -0.000000042 44 1 -0.000000594 -0.000000305 0.000000073 45 1 -0.000000629 -0.000000270 0.000000075 46 1 0.000001031 0.000000021 -0.000000470 47 1 0.000001036 -0.000000509 -0.000000887 48 1 0.000001048 -0.000000075 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 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 0.000000128 RMS 0.000000029 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= 3.00D-11 DEPred=-2.28D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00225 0.00267 0.00321 0.00362 0.00767 Eigenvalues --- 0.00980 0.01063 0.01332 0.01431 0.01636 Eigenvalues --- 0.01807 0.01885 0.02031 0.02063 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02204 0.02213 0.02215 0.02236 0.02242 Eigenvalues --- 0.02262 0.02264 0.02293 0.02298 0.02373 Eigenvalues --- 0.02467 0.02494 0.02720 0.03213 0.04401 Eigenvalues --- 0.04757 0.04870 0.05111 0.05406 0.05540 Eigenvalues --- 0.05624 0.06014 0.06378 0.06592 0.07289 Eigenvalues --- 0.07707 0.08319 0.08488 0.09553 0.12645 Eigenvalues --- 0.14950 0.15536 0.15815 0.15927 0.15973 Eigenvalues --- 0.15997 0.16003 0.16004 0.16008 0.16013 Eigenvalues --- 0.16023 0.16069 0.16148 0.16739 0.18665 Eigenvalues --- 0.19109 0.19366 0.20874 0.21958 0.22148 Eigenvalues --- 0.22269 0.23004 0.23365 0.23621 0.23808 Eigenvalues --- 0.24135 0.24692 0.24794 0.24945 0.25002 Eigenvalues --- 0.25066 0.25245 0.25771 0.26129 0.27014 Eigenvalues --- 0.27501 0.29164 0.29372 0.30509 0.31518 Eigenvalues --- 0.32000 0.33770 0.34168 0.34413 0.34510 Eigenvalues --- 0.34564 0.34620 0.34720 0.34829 0.35351 Eigenvalues --- 0.35424 0.35455 0.35469 0.35497 0.35564 Eigenvalues --- 0.35670 0.35966 0.36057 0.36277 0.37108 Eigenvalues --- 0.39210 0.40537 0.41196 0.42462 0.42561 Eigenvalues --- 0.43152 0.43953 0.45540 0.45903 0.46793 Eigenvalues --- 0.46849 0.46958 0.47033 0.47420 0.47893 Eigenvalues --- 0.48076 0.48196 0.49188 0.52111 0.52646 Eigenvalues --- 0.53225 0.53931 0.54567 0.56297 0.59545 Eigenvalues --- 0.63990 0.67796 1.27086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.57582899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24880970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.801310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972144 6.683887 2 9 0 -2.022718 10.800283 2.799957 3 9 0 2.363363 9.401679 -0.057874 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115800 11.188036 5.100698 6 7 0 2.092484 10.915205 5.989032 7 7 0 2.736810 12.567195 4.584384 8 7 0 -0.483742 7.382290 6.488683 9 7 0 3.757605 4.217033 11.984185 10 6 0 3.038564 11.767001 5.638116 11 6 0 1.518606 12.169526 4.271784 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333689 4.370284 15 6 0 -1.349777 7.107164 3.450945 16 6 0 -1.467935 7.888965 5.800946 17 6 0 -2.181498 7.280202 8.044548 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977490 4.699678 11.271012 20 6 0 0.126035 6.446913 8.681543 21 6 0 -0.110904 6.377419 10.061344 22 6 0 0.818117 5.803929 10.912879 23 6 0 2.015368 5.291658 10.394971 24 6 0 2.267371 5.364757 9.019359 25 6 0 1.329195 5.937563 8.175648 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172048 9.309958 1.960959 28 6 0 1.278450 9.746385 0.649448 29 6 0 0.303699 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979972 11.816138 6.168293 33 1 0 0.898767 12.558109 3.475570 34 1 0 0.937439 8.020063 5.322184 35 1 0 -2.212719 8.960729 4.132438 36 1 0 -2.731542 7.071929 8.950878 37 1 0 -1.022413 6.792083 10.479769 38 1 0 0.628996 5.756750 11.979933 39 1 0 3.195406 4.970027 8.619769 40 1 0 1.519386 5.989274 7.109468 41 1 0 1.954082 8.706428 2.404513 42 1 0 0.422941 10.848265 -0.982148 43 1 0 -1.610941 11.481367 0.373715 44 1 0 -0.936752 11.089832 4.817266 45 1 0 -0.268736 10.108205 6.135431 46 1 0 -0.459625 6.501012 3.633322 47 1 0 -2.235845 6.493272 3.632622 48 1 0 -1.352883 7.413208 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428728 3.910762 5.599853 2.830067 0.000000 6 N 5.889400 5.207523 6.239328 3.088713 1.348142 7 N 7.615164 5.381382 5.631209 4.453849 2.190053 8 N 2.554264 5.259070 7.418985 2.777166 4.355311 9 N 9.345454 12.692571 13.184674 9.037290 10.146743 10 C 7.175848 5.882709 6.204429 4.042419 2.078711 11 C 6.595885 4.072110 5.207737 3.765398 1.346356 12 C 4.081847 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714441 3.809955 5.600359 2.946546 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529201 4.990237 5.899965 18 C 2.541608 6.339322 8.787723 4.090026 5.314917 19 C 8.186564 11.574898 12.281272 8.002262 9.145352 20 C 3.981020 7.626404 9.492823 4.770565 6.023316 21 C 4.698409 8.714614 10.847429 6.093156 7.018179 22 C 6.072019 9.942505 11.648562 6.981163 7.928346 23 C 6.761970 10.214467 11.237230 6.787208 7.975326 24 C 6.292199 9.307566 9.934894 5.628986 7.112848 25 C 4.977259 7.986202 8.992246 4.490071 6.088376 26 C 5.254871 2.374472 3.622399 2.352801 3.023924 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790582 4.731318 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951302 6.957725 6.870822 4.772581 3.120538 33 H 6.798852 3.475842 4.959165 4.242360 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449983 7.227509 10.608648 6.054372 6.824094 37 H 4.422725 8.720424 11.371692 6.593296 7.268477 38 H 6.770982 10.804665 12.696548 8.003207 8.778367 39 H 7.117950 9.751457 9.779229 5.816476 7.441254 40 H 4.918265 7.366424 7.982957 3.637325 5.587948 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345499 2.553446 4.506269 5.759951 5.464936 44 H 4.159688 2.309263 6.124346 3.357273 2.074354 45 H 3.480430 3.831555 6.766399 2.732967 2.038050 46 H 4.210521 4.649891 5.477961 2.605012 5.157843 47 H 3.467499 4.391935 6.575052 3.931238 5.952275 48 H 4.608118 3.475543 4.880062 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393868 0.000000 9 N 9.142209 11.203761 7.629444 0.000000 10 C 1.320518 1.357098 5.688215 9.888965 0.000000 11 C 2.202635 1.319045 5.642842 11.302052 2.083065 12 C 2.424727 3.598270 3.370556 10.047382 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284465 14 C 4.596135 5.887071 2.477994 10.049374 5.713208 15 C 5.726449 6.913524 3.170735 10.356370 6.764269 16 C 4.676546 6.406695 1.303203 8.889420 5.947622 17 C 5.975392 8.007170 2.305106 7.757363 7.291867 18 C 5.188841 7.325043 1.377267 6.860368 6.489284 19 C 8.204592 10.327959 6.484382 1.161955 9.037716 20 C 5.575138 7.814135 2.460772 5.391484 6.785913 21 C 6.483065 8.741847 3.729971 4.830108 7.650600 22 C 7.210646 9.459017 4.874379 3.508066 8.265092 23 C 7.144405 9.338995 5.086785 2.591488 8.099671 24 C 6.326211 8.471392 4.247751 3.511161 7.281228 25 C 5.490065 7.670109 2.867025 4.833461 6.583567 26 C 4.052579 4.377410 4.430649 11.359819 4.677859 27 C 4.432764 4.465471 5.192093 11.536379 4.800253 28 C 5.526297 5.056432 6.541477 12.852867 5.662835 29 C 6.218781 5.539664 7.211680 13.937247 6.347825 30 C 5.954698 5.464539 6.689221 13.801453 6.255245 31 C 4.940241 4.905888 5.362568 12.578087 5.471466 32 H 2.099149 2.149025 6.299714 9.571856 1.081551 33 H 3.231344 2.146615 6.146485 12.253286 3.143435 34 H 3.187579 4.945552 1.946080 8.173042 4.307444 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842114 8.897589 3.348333 7.711058 8.143231 37 H 6.846125 9.068585 4.070293 5.634068 8.042571 38 H 8.040046 10.272253 5.833901 3.486967 9.063541 39 H 6.594115 8.614615 4.888422 3.493188 7.423861 40 H 5.084153 7.150329 2.517616 5.649188 6.152634 41 H 4.212675 4.502224 4.937284 10.732077 4.582509 42 H 7.168627 6.268572 8.285431 14.940516 7.177287 43 H 6.750384 6.149121 7.447539 14.710365 7.029466 44 H 3.252660 3.966345 4.092032 10.983491 4.115275 45 H 2.499608 4.181589 2.757104 9.226334 3.733251 46 H 5.616736 6.922448 2.988364 9.630083 6.632281 47 H 6.621223 7.907319 3.466598 10.528595 7.723575 48 H 6.082929 6.931983 4.178292 11.320456 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520202 1.502948 2.479452 17 C 7.199306 4.781302 4.814825 3.912039 4.671497 18 C 6.650004 4.379664 4.270399 3.668768 4.344783 19 C 10.340028 8.969273 8.934653 8.918502 9.256062 20 C 7.357550 5.361035 5.284903 4.931625 5.474771 21 C 8.350019 6.404388 6.529782 6.143828 6.764962 22 C 9.225815 7.485374 7.597304 7.341604 7.879000 23 C 9.221999 7.678031 7.633459 7.540951 7.927153 24 C 8.330967 6.832305 6.601564 6.595641 6.864910 25 C 7.356181 5.632201 5.345049 5.233726 5.555869 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620878 3.664964 28 C 4.364700 4.718062 3.806380 4.768735 4.660628 29 C 4.694483 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614541 7.613452 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319622 2.641008 1.922198 2.495931 3.092940 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120540 5.739805 5.874170 4.948421 5.670959 37 H 8.597253 6.555443 6.819584 6.309409 7.043494 38 H 10.066314 8.347858 8.559959 8.273910 8.859052 39 H 8.576096 7.290327 6.944121 7.072396 7.207135 40 H 6.800586 5.141317 4.625557 4.606927 4.781900 41 H 3.958458 3.814230 2.720999 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065532 43 H 5.046044 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304061 1.091687 2.177098 2.725874 4.169096 46 H 6.037639 4.212890 2.775800 2.166054 1.092269 47 H 6.835517 4.711342 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756232 10.303393 6.767302 27 C 4.871779 7.237143 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573416 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207753 7.960499 12.739924 9.094976 31 C 4.524246 6.845504 6.606869 11.496179 7.764935 32 H 6.725869 7.877738 6.987805 8.814007 7.070914 33 H 5.727962 7.630195 7.210909 11.262546 8.065109 34 H 2.456059 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774275 4.029568 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510041 8.764531 8.659181 13.630704 9.868274 44 H 3.390477 5.145680 5.013292 9.889702 6.133422 45 H 2.544598 3.911647 3.527755 8.134147 4.477007 46 H 2.764362 4.799052 4.188163 8.566965 5.082368 47 H 2.690590 4.481886 4.391375 9.420237 5.574248 48 H 3.434104 5.704710 5.401273 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082111 9.040806 7.933343 6.720663 27 C 8.709879 9.620519 9.380325 8.159986 7.072490 28 C 10.092771 11.004221 10.740711 9.499055 8.435247 29 C 10.848340 11.859501 11.722822 10.536153 9.391064 30 C 10.325760 11.436390 11.462144 10.369949 9.136591 31 C 8.970653 10.104605 10.190680 9.150122 7.885585 32 H 7.840329 8.285836 8.018311 7.258229 6.753793 33 H 9.088056 10.046841 10.095851 9.184279 8.130659 34 H 5.124152 6.015094 5.859974 4.742202 3.554228 35 H 6.800224 8.070051 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061303 8.689754 7.417622 6.431415 42 H 11.926113 12.926452 12.761291 11.554261 10.430797 43 H 11.052174 12.215056 12.324292 11.278359 10.012408 44 H 7.098537 8.256927 8.569984 7.791052 6.554321 45 H 5.418160 6.521659 6.823483 6.103211 4.910205 46 H 6.438660 7.423644 7.301235 6.143044 4.914273 47 H 6.771799 7.924899 8.077503 7.111220 5.801501 48 H 7.828307 8.929709 8.929457 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645090 6.483807 7.257114 7.265010 33 H 3.118538 3.594331 4.004612 4.031082 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338109 9.150163 10.519367 11.160723 10.513818 38 H 10.060614 10.644249 12.029916 12.855610 12.386471 39 H 8.159305 8.201752 9.487588 10.617651 10.592968 40 H 5.900368 6.136345 7.477018 8.482195 8.319619 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653674 4.738866 5.444912 5.226994 47 H 4.006636 4.726723 5.642016 5.964145 5.410571 48 H 2.663787 3.188631 3.929215 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937924 4.899524 0.000000 35 H 2.823114 7.116705 4.801454 3.496261 0.000000 36 H 7.842283 8.677253 8.558989 5.246694 5.201356 37 H 9.136139 8.297819 9.273445 5.652401 6.812376 38 H 11.039068 9.039932 10.892908 7.038703 8.940023 39 H 9.449552 7.313994 9.450731 5.027445 8.081439 40 H 7.127325 6.394735 7.532594 2.767156 5.623243 41 H 3.368335 5.285884 4.134767 3.165038 4.518034 42 H 3.389608 8.044754 4.798044 6.928784 6.055451 43 H 2.134963 8.059002 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017905 46 H 4.248065 7.374731 6.209551 2.666751 3.061480 47 H 4.429976 8.567317 6.828814 3.905822 2.517677 48 H 3.069206 7.874695 5.717752 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816689 10.106687 7.357376 5.450550 42 H 11.084967 12.244068 13.927726 11.594700 9.501908 43 H 9.709099 11.156526 13.133654 11.554043 9.237554 44 H 6.037513 7.109285 9.066264 8.305768 6.107578 45 H 4.817792 5.517061 7.341613 6.676308 4.594749 46 H 5.810676 6.875703 8.450144 6.369287 4.032611 47 H 5.372561 6.960254 8.855924 7.529303 5.142396 48 H 6.701211 8.108447 9.920198 8.081950 5.695496 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401570 6.062549 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921320 4.816774 48 H 3.550837 5.138577 4.553028 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434366118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000015 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3283 3021. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3050 2474. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000156 -0.000001170 -0.000000792 2 9 -0.000000050 -0.000000328 -0.000000228 3 9 0.000001044 0.000001369 0.000000592 4 8 0.000000352 0.000000385 0.000000101 5 7 -0.000000777 0.000000209 0.000000707 6 7 -0.000000864 0.000000493 0.000000701 7 7 -0.000000833 0.000000809 0.000001217 8 7 0.000000043 -0.000000343 -0.000000474 9 7 -0.000000280 0.000000134 0.000000170 10 6 -0.000001031 0.000000860 0.000001009 11 6 -0.000000838 0.000000447 0.000000786 12 6 -0.000000408 -0.000000041 0.000000115 13 6 0.000000007 -0.000000013 0.000000021 14 6 0.000000365 -0.000000297 -0.000000455 15 6 0.000000827 -0.000000217 -0.000000587 16 6 0.000000215 -0.000000654 -0.000000427 17 6 -0.000000295 -0.000001102 -0.000000776 18 6 -0.000000103 -0.000000675 -0.000000466 19 6 -0.000000207 -0.000000046 0.000000081 20 6 -0.000000149 -0.000000508 -0.000000320 21 6 -0.000000426 -0.000000830 -0.000000343 22 6 -0.000000540 -0.000000590 -0.000000315 23 6 -0.000000139 -0.000000225 0.000000007 24 6 0.000000133 0.000000073 0.000000053 25 6 0.000000147 -0.000000035 -0.000000189 26 6 0.000000306 0.000000296 0.000000086 27 6 0.000000585 0.000000721 0.000000353 28 6 0.000000755 0.000000982 0.000000352 29 6 0.000000684 0.000000743 0.000000262 30 6 0.000000372 0.000000308 0.000000123 31 6 0.000000203 0.000000131 -0.000000085 32 1 -0.000001173 0.000000980 0.000001305 33 1 -0.000000769 0.000000496 0.000000649 34 1 0.000000160 0.000000185 0.000000107 35 1 0.000000185 -0.000000552 -0.000000528 36 1 -0.000000401 -0.000001380 -0.000000941 37 1 -0.000000641 -0.000001150 -0.000000560 38 1 -0.000000711 -0.000000838 -0.000000328 39 1 0.000000345 0.000000418 0.000000150 40 1 0.000000394 0.000000120 -0.000000080 41 1 0.000000666 0.000000905 0.000000415 42 1 0.000000818 0.000000933 0.000000344 43 1 0.000000312 0.000000134 -0.000000038 44 1 -0.000000644 -0.000000277 0.000000072 45 1 -0.000000634 -0.000000292 0.000000069 46 1 0.000001054 0.000000023 -0.000000462 47 1 0.000001050 -0.000000509 -0.000000891 48 1 0.000001047 -0.000000082 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001380 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 0.000000127 RMS 0.000000033 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 90 DE= -3.59D-11 DEPred=-8.80D-12 R= 4.08D+00 Trust test= 4.08D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00222 0.00239 0.00322 0.00349 0.00767 Eigenvalues --- 0.00976 0.01078 0.01328 0.01451 0.01636 Eigenvalues --- 0.01807 0.01886 0.02034 0.02062 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02261 0.02265 0.02291 0.02301 0.02374 Eigenvalues --- 0.02459 0.02493 0.02719 0.03214 0.04386 Eigenvalues --- 0.04761 0.04807 0.05121 0.05418 0.05545 Eigenvalues --- 0.05624 0.06014 0.06396 0.06617 0.07302 Eigenvalues --- 0.07725 0.08335 0.08492 0.09555 0.12665 Eigenvalues --- 0.15204 0.15535 0.15824 0.15932 0.15989 Eigenvalues --- 0.15999 0.16003 0.16004 0.16010 0.16015 Eigenvalues --- 0.16024 0.16064 0.16161 0.16821 0.18707 Eigenvalues --- 0.19118 0.19375 0.20811 0.21945 0.22114 Eigenvalues --- 0.22252 0.22993 0.23384 0.23625 0.23824 Eigenvalues --- 0.24136 0.24701 0.24789 0.24940 0.24999 Eigenvalues --- 0.25067 0.25252 0.25785 0.26157 0.27036 Eigenvalues --- 0.27595 0.29170 0.29420 0.30525 0.31486 Eigenvalues --- 0.31997 0.33749 0.34116 0.34418 0.34507 Eigenvalues --- 0.34575 0.34635 0.34711 0.34829 0.35348 Eigenvalues --- 0.35423 0.35455 0.35480 0.35497 0.35561 Eigenvalues --- 0.35669 0.35966 0.36073 0.36281 0.37178 Eigenvalues --- 0.39269 0.40530 0.41190 0.42471 0.42616 Eigenvalues --- 0.43125 0.43989 0.45535 0.45896 0.46683 Eigenvalues --- 0.46855 0.46994 0.47029 0.47375 0.47869 Eigenvalues --- 0.48015 0.48205 0.49193 0.52112 0.52654 Eigenvalues --- 0.53328 0.53940 0.54568 0.56310 0.59537 Eigenvalues --- 0.64060 0.67854 1.27093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.54921375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22084284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 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0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.013920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972126 6.683884 2 9 0 -2.022713 10.800300 2.799964 3 9 0 2.363343 9.401655 -0.057887 4 8 0 1.083662 8.433639 4.451395 5 7 0 1.115820 11.188022 5.100697 6 7 0 2.092496 10.915185 5.989038 7 7 0 2.736853 12.567154 4.584379 8 7 0 -0.483746 7.382302 6.488688 9 7 0 3.757624 4.217078 11.984190 10 6 0 3.038590 11.766965 5.638119 11 6 0 1.518644 12.169500 4.271776 12 6 0 -0.113277 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348439 8.333700 4.370289 15 6 0 -1.349804 7.107178 3.450945 16 6 0 -1.467941 7.888971 5.800950 17 6 0 -2.181510 7.280181 8.044542 18 6 0 -0.860947 7.037297 7.767576 19 6 0 2.977503 4.699713 11.271018 20 6 0 0.126031 6.446917 8.681545 21 6 0 -0.110941 6.377351 10.061337 22 6 0 0.818084 5.803870 10.912872 23 6 0 2.015375 5.291682 10.394975 24 6 0 2.267412 5.364852 9.019374 25 6 0 1.329230 5.937648 8.175662 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172035 9.309946 1.960952 28 6 0 1.278436 9.746371 0.649440 29 6 0 0.303689 10.525241 0.045847 30 6 0 -0.815982 10.874537 0.793111 31 6 0 -0.919922 10.436973 2.102818 32 1 0 3.979996 11.816092 6.168301 33 1 0 0.898813 12.558085 3.475557 34 1 0 0.937432 8.020060 5.322182 35 1 0 -2.212723 8.960749 4.132450 36 1 0 -2.731558 7.071900 8.950868 37 1 0 -1.022484 6.791947 10.479756 38 1 0 0.628935 5.756634 11.979919 39 1 0 3.195478 4.970186 8.619790 40 1 0 1.519449 5.989412 7.109489 41 1 0 1.954066 8.706408 2.404502 42 1 0 0.422929 10.848260 -0.982152 43 1 0 -1.610940 11.481380 0.373720 44 1 0 -0.936733 11.089843 4.817266 45 1 0 -0.268728 10.108207 6.135430 46 1 0 -0.459654 6.501019 3.633312 47 1 0 -2.235874 6.493292 3.632628 48 1 0 -1.352917 7.413226 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895339 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240032 4.786257 0.000000 5 N 5.428754 3.910766 5.599857 2.830062 0.000000 6 N 5.889419 5.207526 6.239345 3.088715 1.348142 7 N 7.615191 5.381391 5.631210 4.453838 2.190054 8 N 2.554263 5.259069 7.418985 2.777164 4.355299 9 N 9.345456 12.692561 13.184668 9.037281 10.146707 10 C 7.175869 5.882716 6.204444 4.042415 2.078711 11 C 6.595916 4.072118 5.207731 3.765386 1.346356 12 C 4.081874 3.015543 5.818299 2.420415 1.442326 13 C 4.030194 2.884441 4.876901 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714424 3.809951 5.600355 2.946550 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248519 17 C 1.714132 6.318390 9.529202 4.990243 5.899986 18 C 2.541608 6.339327 8.787725 4.090029 5.314920 19 C 8.186565 11.574890 12.281267 8.002255 9.145320 20 C 3.981020 7.626404 9.492824 4.770565 6.023307 21 C 4.698408 8.714636 10.847450 6.093180 7.018223 22 C 6.072018 9.942520 11.648580 6.981182 7.928374 23 C 6.761972 10.214461 11.237227 6.787203 7.975300 24 C 6.292202 9.307541 9.934870 5.628956 7.112770 25 C 4.977263 7.986177 8.992222 4.490037 6.088298 26 C 5.254878 2.374472 3.622399 2.352801 3.023928 27 C 6.417188 3.623743 2.345918 2.641597 3.659006 28 C 7.585368 4.078370 1.340210 4.026918 4.681718 29 C 7.825732 3.615655 2.348485 4.938827 5.162397 30 C 6.908515 2.342898 3.605784 4.790582 4.731324 31 C 5.588279 1.354314 4.064524 3.680152 3.700757 32 H 7.951320 6.957732 6.870843 4.772579 3.120538 33 H 6.798886 3.475852 4.959145 4.242344 2.136643 34 H 4.129968 4.780562 5.734733 0.975038 3.180701 35 H 2.836822 2.279379 6.220426 3.353465 4.120370 36 H 2.449981 7.227520 10.608649 6.054378 6.824119 37 H 4.422722 8.720468 11.371733 6.593341 7.268569 38 H 6.770980 10.804692 12.696578 8.003237 8.778424 39 H 7.117954 9.751416 9.779184 5.816424 7.441134 40 H 4.918271 7.366380 7.982909 3.637254 5.587818 41 H 6.558437 4.511712 2.591184 2.240932 3.759059 42 H 8.859642 4.504206 2.590779 5.982508 6.131606 43 H 7.345509 2.553446 4.506269 5.759952 5.464942 44 H 4.159723 2.309262 6.124344 3.357273 2.074355 45 H 3.480457 3.831552 6.766401 2.732968 2.038050 46 H 4.210507 4.649885 5.477951 2.605015 5.157841 47 H 3.467471 4.391934 6.575049 3.931240 5.952274 48 H 4.608102 3.475536 4.880062 3.343437 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400901 6.393851 0.000000 9 N 9.142163 11.203702 7.629444 0.000000 10 C 1.320518 1.357098 5.688197 9.888904 0.000000 11 C 2.202635 1.319046 5.642829 11.302008 2.083065 12 C 2.424726 3.598270 3.370550 10.047363 3.463700 13 C 3.299933 4.399370 2.972978 10.018952 4.284465 14 C 4.596134 5.887069 2.477996 10.049375 5.713206 15 C 5.726452 6.913521 3.170746 10.356388 6.764269 16 C 4.676544 6.406694 1.303203 8.889420 5.947619 17 C 5.975406 8.007190 2.305106 7.757367 7.291882 18 C 5.188838 7.325041 1.377267 6.860369 6.489279 19 C 8.204550 10.327908 6.484382 1.161955 9.037662 20 C 5.575123 7.814119 2.460772 5.391485 6.785893 21 C 6.483108 8.741891 3.729977 4.830108 7.650643 22 C 7.210673 9.459043 4.874384 3.508066 8.265117 23 C 7.144369 9.338953 5.086785 2.591488 8.099626 24 C 6.326114 8.471287 4.247746 3.511161 7.281116 25 C 5.489970 7.670010 2.867018 4.833461 6.583462 26 C 4.052587 4.377412 4.430648 11.359811 4.677866 27 C 4.432778 4.465471 5.192092 11.536372 4.800263 28 C 5.526312 5.056436 6.541477 12.852860 5.662849 29 C 6.218794 5.539672 7.211679 13.937239 6.347839 30 C 5.954708 5.464549 6.689221 13.801445 6.255258 31 C 4.940249 4.905896 5.362567 12.578079 5.471476 32 H 2.099149 2.149025 6.299693 9.571784 1.081551 33 H 3.231344 2.146615 6.146475 12.253246 3.143435 34 H 3.187572 4.945536 1.946078 8.173036 4.307432 35 H 5.079533 6.140741 3.321553 10.945195 6.141513 36 H 6.842132 8.897615 3.348334 7.711065 8.143252 37 H 6.846221 9.068688 4.070305 5.634066 8.042672 38 H 8.040106 10.272317 5.833907 3.486968 9.063605 39 H 6.593969 8.614453 4.888414 3.493189 7.423690 40 H 5.083997 7.150171 2.517604 5.649187 6.152466 41 H 4.212689 4.502219 4.937282 10.732070 4.582518 42 H 7.168641 6.268581 8.285431 14.940508 7.177303 43 H 6.750393 6.149134 7.447539 14.710356 7.029479 44 H 3.252658 3.966348 4.092030 10.983474 4.115275 45 H 2.499605 4.181590 2.757096 9.226316 3.733249 46 H 5.616740 6.922440 2.988379 9.630108 6.632280 47 H 6.621223 7.907316 3.466608 10.528616 7.723573 48 H 6.082935 6.931982 4.178302 11.320476 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789910 2.544334 1.564404 0.000000 15 C 5.876126 3.915066 2.558298 1.532824 0.000000 16 C 5.438841 2.965327 2.520204 1.502949 2.479451 17 C 7.199329 4.781324 4.814834 3.912039 4.671488 18 C 6.650006 4.379672 4.270403 3.668770 4.344787 19 C 10.339989 8.969257 8.934645 8.918503 9.256080 20 C 7.357540 5.361034 5.284903 4.931627 5.474780 21 C 8.350063 6.404427 6.529806 6.143837 6.764962 22 C 9.225843 7.485401 7.597322 7.341611 7.879004 23 C 9.221968 7.678018 7.633453 7.540953 7.927169 24 C 8.330880 6.832255 6.601535 6.595637 6.864936 25 C 7.356098 5.632148 5.345018 5.233721 5.555895 26 C 3.298952 2.513351 1.523504 2.534425 2.996704 27 C 3.692844 3.577506 2.531400 3.620877 3.664961 28 C 4.364696 4.718063 3.806380 4.768734 4.660624 29 C 4.694484 5.077069 4.349244 5.121833 5.100185 30 C 4.385034 4.390930 3.847890 4.419906 4.641340 31 C 3.694947 3.108596 2.562016 3.122309 3.617980 32 H 3.127292 4.449468 5.211949 6.614539 7.613453 33 H 1.081274 2.862499 3.565361 4.867866 5.896547 34 H 4.319608 2.641005 1.922197 2.495932 3.092948 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120569 5.739829 5.874179 4.948420 5.670947 37 H 8.597350 6.555521 6.819631 6.309425 7.043486 38 H 10.066374 8.347907 8.559989 8.273920 8.859051 39 H 8.575962 7.290247 6.944074 7.072388 7.207169 40 H 6.800449 5.141223 4.625498 4.606917 4.781941 41 H 3.958448 3.814232 2.720999 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065527 43 H 5.046052 5.072062 4.696866 5.094051 5.354544 44 H 2.737169 1.091734 2.187179 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037630 4.212891 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028171 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539160 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484479 3.718940 1.401057 26 C 3.860924 6.241458 5.756236 10.303386 6.767303 27 C 4.871779 7.237146 6.558570 10.544728 7.379528 28 C 6.126220 8.528825 7.910999 11.881646 8.759518 29 C 6.573416 8.982525 8.552616 12.926350 9.551941 30 C 5.866609 8.207759 7.960502 12.739918 9.094977 31 C 4.524248 6.845512 6.606873 11.496172 7.764936 32 H 6.725865 7.877749 6.987797 8.813942 7.070890 33 H 5.727967 7.630222 7.210914 11.262512 8.065102 34 H 2.456059 4.205528 3.190603 7.111627 3.797166 35 H 2.118325 4.257904 4.329101 9.800716 5.699420 36 H 3.490891 1.080445 2.213721 6.603313 2.937508 37 H 4.826295 2.740799 2.728042 4.582951 2.161411 38 H 6.864649 5.070206 4.647975 2.671216 3.407150 39 H 6.181638 5.880390 4.631824 2.673888 3.406765 40 H 3.774268 4.029579 2.682802 4.594297 2.149950 41 H 4.890214 7.137728 6.282738 9.783462 6.917245 42 H 7.638275 10.049652 9.629617 13.945273 10.622947 43 H 6.510044 8.764538 8.659184 13.630698 9.868275 44 H 3.390487 5.145708 5.013303 9.889688 6.133424 45 H 2.544602 3.911672 3.527763 8.134131 4.477006 46 H 2.764363 4.799045 4.188170 8.566989 5.082382 47 H 2.690587 4.481868 4.391374 9.420256 5.574255 48 H 3.434104 5.704702 5.401276 10.236056 6.523413 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038611 9.082128 9.040802 7.933316 6.720636 27 C 8.709901 9.620537 9.380321 8.159959 7.072462 28 C 10.092793 11.004239 10.740707 9.499030 8.435222 29 C 10.848362 11.859519 11.722818 10.536129 9.391040 30 C 10.325782 11.436407 11.462140 10.369925 9.136567 31 C 8.970675 10.104621 10.190676 9.150096 7.885560 32 H 7.840371 8.285859 8.018257 7.258103 6.753678 33 H 9.088101 10.046869 10.095824 9.184202 8.130586 34 H 5.124175 6.015111 5.859969 4.742173 3.554194 35 H 6.800230 8.070056 8.399887 7.542156 6.167020 36 H 2.929705 4.249390 5.271432 5.282841 4.286896 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265342 9.061321 8.689751 7.417594 6.431387 42 H 11.926135 12.926469 12.761288 11.554237 10.430774 43 H 11.052196 12.215073 12.324288 11.278336 10.012385 44 H 7.098577 8.256955 8.569974 7.791007 6.554276 45 H 5.418203 6.521689 6.823471 6.103159 4.910150 46 H 6.438664 7.423653 7.301257 6.143079 4.914309 47 H 6.771786 7.924892 8.077520 7.111259 5.801540 48 H 7.828310 8.929716 8.929474 7.816234 6.535098 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654298 5.645104 6.483826 7.257133 7.265025 33 H 3.118529 3.594313 4.004596 4.031072 3.601441 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295131 8.312991 9.599300 10.021861 9.202091 37 H 8.338153 9.150206 10.519409 11.160765 10.513861 38 H 10.060644 10.644279 12.029946 12.855640 12.386500 39 H 8.159260 8.201705 9.487543 10.617607 10.592926 40 H 5.900316 6.136292 7.476969 8.482149 8.319574 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130628 5.424677 46 H 3.320375 3.653665 4.738856 5.444902 5.226985 47 H 4.006634 4.726721 5.642013 5.964142 5.410569 48 H 2.663786 3.188631 3.929213 4.240282 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.514547 0.000000 33 H 3.113090 4.158739 0.000000 34 H 4.433457 4.937912 4.899508 0.000000 35 H 2.823116 7.116702 4.801458 3.496260 0.000000 36 H 7.842292 8.677269 8.559022 5.246700 5.201355 37 H 9.136183 8.297921 9.273540 5.652442 6.812391 38 H 11.039097 9.039997 10.892967 7.038731 8.940030 39 H 9.449509 7.313802 9.450609 5.027397 8.081427 40 H 7.127278 6.394555 7.532470 2.767082 5.623230 41 H 3.368335 5.285897 4.134747 3.165039 4.518034 42 H 3.389608 8.044775 4.798035 6.928784 6.055453 43 H 2.134963 8.059017 4.132741 6.554556 4.565498 44 H 2.791908 5.150433 2.706501 3.631942 2.574911 45 H 4.098061 4.579259 3.799997 2.544907 3.017898 46 H 4.248058 7.374731 6.209538 2.666761 3.061480 47 H 4.429974 8.567315 6.828810 3.905827 2.517678 48 H 3.069200 7.874702 5.717744 3.760580 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310153 0.000000 38 H 4.711474 2.459582 0.000000 39 H 6.297346 4.956762 4.300710 0.000000 40 H 4.757469 4.296997 4.956641 2.475663 0.000000 41 H 8.214718 8.816731 10.106718 7.357327 5.450492 42 H 11.084971 12.244110 13.927755 11.594657 9.501864 43 H 9.709107 11.156569 13.133682 11.554002 9.237512 44 H 6.037544 7.109365 9.066313 8.305695 6.107497 45 H 4.817819 5.517146 7.341664 6.676228 4.594653 46 H 5.810667 6.875697 8.450147 6.369333 4.032666 47 H 5.372538 6.960221 8.855906 7.529358 5.142461 48 H 6.701199 8.108443 9.920201 8.081982 5.695531 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961568 4.511425 0.000000 45 H 4.563516 7.189301 6.073256 1.774091 0.000000 46 H 3.492815 6.401559 6.062540 4.763051 4.394183 47 H 4.895077 6.879766 5.990997 4.921323 4.816772 48 H 3.550840 5.138573 4.553020 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436216822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000026 -0.000016 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1110 587. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2858 2398. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000215 -0.000001218 -0.000001017 2 9 -0.000000016 -0.000000365 -0.000000289 3 9 0.000001127 0.000001352 0.000000512 4 8 0.000000402 0.000000316 -0.000000039 5 7 -0.000000807 0.000000704 0.000000325 6 7 -0.000000621 0.000000354 0.000000909 7 7 -0.000001174 0.000000968 0.000001053 8 7 -0.000000103 -0.000000427 -0.000000235 9 7 -0.000000355 0.000000128 0.000000161 10 6 -0.000001013 0.000000626 0.000001133 11 6 -0.000000879 0.000000256 0.000000891 12 6 -0.000000514 -0.000000486 0.000000014 13 6 -0.000000016 0.000000544 0.000000057 14 6 0.000000384 -0.000000492 -0.000000377 15 6 0.000000900 -0.000000174 -0.000000478 16 6 0.000000107 -0.000000423 -0.000000519 17 6 -0.000000115 -0.000000949 -0.000000868 18 6 0.000000009 -0.000000848 -0.000000415 19 6 0.000000020 -0.000000112 0.000000161 20 6 -0.000000059 -0.000000535 -0.000000360 21 6 -0.000000433 -0.000000735 -0.000000603 22 6 -0.000000228 -0.000000703 -0.000000359 23 6 -0.000000405 -0.000000101 -0.000000062 24 6 -0.000000061 0.000000123 0.000000002 25 6 0.000000131 -0.000000154 -0.000000026 26 6 0.000000392 0.000000154 0.000000107 27 6 0.000000663 0.000000692 0.000000300 28 6 0.000000496 0.000001046 0.000000628 29 6 0.000000819 0.000000706 0.000000116 30 6 0.000000439 0.000000284 0.000000107 31 6 0.000000070 0.000000237 0.000000065 32 1 -0.000001078 0.000001030 0.000001325 33 1 -0.000000655 0.000000450 0.000000752 34 1 0.000000144 0.000000159 0.000000211 35 1 0.000000108 -0.000000528 -0.000000552 36 1 -0.000000326 -0.000001427 -0.000000896 37 1 -0.000000691 -0.000001039 -0.000000547 38 1 -0.000000678 -0.000000817 -0.000000294 39 1 0.000000299 0.000000387 0.000000216 40 1 0.000000340 0.000000120 -0.000000058 41 1 0.000000652 0.000000950 0.000000403 42 1 0.000000799 0.000000921 0.000000394 43 1 0.000000279 0.000000136 -0.000000030 44 1 -0.000000616 -0.000000266 -0.000000007 45 1 -0.000000624 -0.000000222 0.000000151 46 1 0.000001026 0.000000026 -0.000000501 47 1 0.000001007 -0.000000550 -0.000000903 48 1 0.000001070 -0.000000096 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 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 0.000000287 RMS 0.000000073 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 91 DE= 3.55D-11 DEPred=-2.01D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00280 0.00321 0.00365 0.00765 Eigenvalues --- 0.00980 0.01057 0.01330 0.01430 0.01636 Eigenvalues --- 0.01807 0.01885 0.02031 0.02063 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02204 0.02213 0.02215 0.02237 0.02242 Eigenvalues --- 0.02262 0.02264 0.02293 0.02298 0.02373 Eigenvalues --- 0.02463 0.02494 0.02721 0.03215 0.04401 Eigenvalues --- 0.04754 0.04872 0.05116 0.05414 0.05540 Eigenvalues --- 0.05624 0.06013 0.06381 0.06585 0.07275 Eigenvalues --- 0.07706 0.08315 0.08497 0.09553 0.12650 Eigenvalues --- 0.15067 0.15525 0.15813 0.15931 0.15977 Eigenvalues --- 0.15997 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16023 0.16071 0.16161 0.16753 0.18698 Eigenvalues --- 0.19117 0.19358 0.20853 0.21958 0.22126 Eigenvalues --- 0.22273 0.23000 0.23359 0.23604 0.23801 Eigenvalues --- 0.24135 0.24692 0.24789 0.24942 0.25001 Eigenvalues --- 0.25066 0.25246 0.25767 0.26131 0.26975 Eigenvalues --- 0.27542 0.29166 0.29386 0.30504 0.31501 Eigenvalues --- 0.31922 0.33766 0.34143 0.34417 0.34508 Eigenvalues --- 0.34560 0.34609 0.34715 0.34829 0.35350 Eigenvalues --- 0.35424 0.35455 0.35474 0.35497 0.35562 Eigenvalues --- 0.35670 0.35966 0.36070 0.36277 0.37105 Eigenvalues --- 0.39285 0.40508 0.41176 0.42475 0.42582 Eigenvalues --- 0.43129 0.43962 0.45536 0.45865 0.46753 Eigenvalues --- 0.46847 0.46967 0.47027 0.47391 0.47893 Eigenvalues --- 0.48052 0.48197 0.49173 0.52096 0.52625 Eigenvalues --- 0.53213 0.53919 0.54573 0.56286 0.59539 Eigenvalues --- 0.63998 0.67731 1.27073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.32776827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29263555D-03 Quartic linear search produced a step of -0.81969. Iteration 1 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 0.00000 0.00000 -0.00000 0.00000 1.92016 A22 1.92632 0.00000 -0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 -0.00000 0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 0.00000 1.92535 A27 1.94386 0.00000 -0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 -0.00000 0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 -0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 -0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 -0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 -0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 -0.00000 0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 -0.00000 0.00000 2.10841 A44 2.24680 -0.00000 -0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 -0.00000 0.00000 2.08793 A47 2.20516 0.00000 -0.00000 0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 -0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 -0.00000 0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 0.00000 2.07438 A51 2.10890 -0.00000 -0.00000 0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 -0.00000 0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A54 2.09132 0.00000 -0.00000 0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 -0.00000 0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 0.00000 2.09169 A60 2.09190 0.00000 -0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 0.00000 2.10059 A63 2.10813 0.00000 -0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 -0.00000 0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 -0.00000 0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 -0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 -0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 A76 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3.10636 D10 -0.00550 -0.00000 -0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 0.00000 -0.00000 0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 -0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 -0.00000 0.00000 0.00000 0.04572 D14 -1.58683 -0.00000 0.00001 0.00000 0.00001 -1.58682 D15 2.55025 0.00000 0.00001 0.00000 0.00001 2.55026 D16 0.50798 0.00000 0.00001 0.00000 0.00001 0.50799 D17 1.50694 -0.00000 0.00001 -0.00000 0.00001 1.50695 D18 -0.63916 0.00000 0.00001 -0.00000 0.00001 -0.63916 D19 -2.68144 0.00000 0.00001 -0.00000 0.00001 -2.68143 D20 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D21 3.13296 -0.00000 -0.00000 -0.00000 -0.00000 3.13296 D22 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 -0.00000 -0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 -0.00001 0.00000 -0.00000 -3.12470 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D119 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.108808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961290 7.972139 6.683886 2 9 0 -2.022717 10.800287 2.799958 3 9 0 2.363359 9.401673 -0.057877 4 8 0 1.083669 8.433646 4.451399 5 7 0 1.115803 11.188034 5.100698 6 7 0 2.092487 10.915201 5.989032 7 7 0 2.736818 12.567187 4.584381 8 7 0 -0.483743 7.382293 6.488684 9 7 0 3.757608 4.217042 11.984186 10 6 0 3.038570 11.766994 5.638113 11 6 0 1.518613 12.169522 4.271782 12 6 0 -0.113286 10.433298 5.104931 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348431 8.333691 4.370286 15 6 0 -1.349781 7.107167 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181501 7.280197 8.044546 18 6 0 -0.860942 7.037299 7.767576 19 6 0 2.977492 4.699684 11.271014 20 6 0 0.126034 6.446913 8.681544 21 6 0 -0.110911 6.377405 10.061343 22 6 0 0.818110 5.803917 10.912877 23 6 0 2.015369 5.291662 10.394972 24 6 0 2.267379 5.364775 9.019363 25 6 0 1.329202 5.937579 8.175651 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172045 9.309956 1.960957 28 6 0 1.278447 9.746382 0.649446 29 6 0 0.303697 10.525244 0.045849 30 6 0 -0.815979 10.874532 0.793110 31 6 0 -0.919921 10.436969 2.102816 32 1 0 3.979978 11.816128 6.168291 33 1 0 0.898774 12.558106 3.475568 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212720 8.960733 4.132440 36 1 0 -2.731546 7.071921 8.950875 37 1 0 -1.022427 6.792056 10.479767 38 1 0 0.628984 5.756727 11.979930 39 1 0 3.195420 4.970058 8.619773 40 1 0 1.519399 5.989300 7.109472 41 1 0 1.954079 8.706424 2.404511 42 1 0 0.422938 10.848264 -0.982149 43 1 0 -1.610940 11.481370 0.373716 44 1 0 -0.936749 11.089835 4.817266 45 1 0 -0.268734 10.108206 6.135431 46 1 0 -0.459629 6.501014 3.633322 47 1 0 -2.235850 6.493276 3.632624 48 1 0 -1.352887 7.413211 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895328 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786257 0.000000 5 N 5.428734 3.910762 5.599854 2.830066 0.000000 6 N 5.889405 5.207523 6.239330 3.088712 1.348142 7 N 7.615170 5.381382 5.631208 4.453846 2.190054 8 N 2.554263 5.259070 7.418985 2.777166 4.355309 9 N 9.345455 12.692570 13.184674 9.037289 10.146738 10 C 7.175853 5.882709 6.204430 4.042416 2.078711 11 C 6.595892 4.072110 5.207737 3.765395 1.346356 12 C 4.081854 3.015544 5.818298 2.420415 1.442326 13 C 4.030186 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714437 3.809956 5.600357 2.946546 5.045222 16 C 1.736837 4.217760 7.161907 2.937455 4.248518 17 C 1.714133 6.318382 9.529201 4.990239 5.899971 18 C 2.541608 6.339324 8.787724 4.090027 5.314919 19 C 8.186564 11.574897 12.281271 8.002261 9.145347 20 C 3.981020 7.626404 9.492823 4.770565 6.023316 21 C 4.698409 8.714619 10.847433 6.093161 7.018189 22 C 6.072019 9.942508 11.648566 6.981167 7.928353 23 C 6.761971 10.214466 11.237230 6.787208 7.975322 24 C 6.292200 9.307562 9.934890 5.628981 7.112834 25 C 4.977260 7.986198 8.992241 4.490065 6.088362 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681715 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908509 2.342898 3.605784 4.790582 4.731319 31 C 5.588271 1.354314 4.064524 3.680152 3.700752 32 H 7.951308 6.957726 6.870823 4.772579 3.120538 33 H 6.798859 3.475843 4.959164 4.242357 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180709 35 H 2.836821 2.279379 6.220424 3.353466 4.120371 36 H 2.449982 7.227512 10.608648 6.054374 6.824101 37 H 4.422725 8.720433 11.371700 6.593305 7.268496 38 H 6.770982 10.804671 12.696554 8.003213 8.778379 39 H 7.117951 9.751450 9.779220 5.816466 7.441232 40 H 4.918266 7.366416 7.982947 3.637312 5.587924 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859638 4.504206 2.590779 5.982507 6.131601 43 H 7.345501 2.553446 4.506269 5.759951 5.464936 44 H 4.159695 2.309263 6.124346 3.357273 2.074354 45 H 3.480436 3.831555 6.766400 2.732967 2.038050 46 H 4.210517 4.649891 5.477959 2.605012 5.157842 47 H 3.467493 4.391936 6.575050 3.931238 5.952275 48 H 4.608115 3.475544 4.880061 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400915 6.393865 0.000000 9 N 9.142202 11.203752 7.629444 0.000000 10 C 1.320518 1.357098 5.688212 9.888955 0.000000 11 C 2.202635 1.319046 5.642840 11.302045 2.083065 12 C 2.424727 3.598270 3.370555 10.047379 3.463701 13 C 3.299930 4.399372 2.972981 10.018960 4.284464 14 C 4.596135 5.887070 2.477995 10.049375 5.713207 15 C 5.726449 6.913522 3.170737 10.356372 6.764267 16 C 4.676546 6.406695 1.303203 8.889421 5.947621 17 C 5.975397 8.007176 2.305106 7.757364 7.291872 18 C 5.188843 7.325044 1.377267 6.860368 6.489284 19 C 8.204585 10.327952 6.484383 1.161955 9.037708 20 C 5.575137 7.814134 2.460772 5.391484 6.785911 21 C 6.483076 8.741857 3.729972 4.830108 7.650611 22 C 7.210653 9.459024 4.874380 3.508066 8.265099 23 C 7.144400 9.338989 5.086785 2.591488 8.099664 24 C 6.326194 8.471374 4.247751 3.511161 7.281208 25 C 5.490048 7.670091 2.867024 4.833461 6.583548 26 C 4.052579 4.377409 4.430649 11.359818 4.677858 27 C 4.432766 4.465470 5.192092 11.536379 4.800253 28 C 5.526299 5.056432 6.541477 12.852867 5.662835 29 C 6.218783 5.539664 7.211680 13.937246 6.347826 30 C 5.954699 5.464539 6.689221 13.801452 6.255245 31 C 4.940241 4.905888 5.362568 12.578086 5.471466 32 H 2.099149 2.149024 6.299710 9.571844 1.081551 33 H 3.231344 2.146615 6.146483 12.253280 3.143435 34 H 3.187577 4.945549 1.946080 8.173042 4.307441 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842120 8.897597 3.348333 7.711059 8.143238 37 H 6.846146 9.068607 4.070295 5.634067 8.042593 38 H 8.040060 10.272268 5.833902 3.486967 9.063556 39 H 6.594088 8.614585 4.888421 3.493188 7.423829 40 H 5.084124 7.150300 2.517615 5.649188 6.152603 41 H 4.212677 4.502222 4.937283 10.732076 4.582509 42 H 7.168629 6.268572 8.285431 14.940515 7.177288 43 H 6.750385 6.149122 7.447539 14.710364 7.029467 44 H 3.252660 3.966346 4.092031 10.983489 4.115275 45 H 2.499608 4.181590 2.757103 9.226331 3.733251 46 H 5.616735 6.922445 2.988365 9.630086 6.632279 47 H 6.621222 7.907317 3.466600 10.528598 7.723574 48 H 6.082929 6.931981 4.178293 11.320458 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479451 17 C 7.199312 4.781307 4.814827 3.912039 4.671494 18 C 6.650005 4.379667 4.270400 3.668768 4.344783 19 C 10.340022 8.969271 8.934652 8.918502 9.256065 20 C 7.357549 5.361035 5.284903 4.931625 5.474771 21 C 8.350029 6.404396 6.529787 6.143830 6.764961 22 C 9.225822 7.485380 7.597308 7.341605 7.879000 23 C 9.221994 7.678029 7.633458 7.540951 7.927155 24 C 8.330952 6.832296 6.601559 6.595640 6.864914 25 C 7.356166 5.632191 5.345043 5.233725 5.555873 26 C 3.298954 2.513351 1.523503 2.534425 2.996706 27 C 3.692849 3.577505 2.531399 3.620878 3.664963 28 C 4.364699 4.718063 3.806380 4.768735 4.660626 29 C 4.694483 5.077069 4.349244 5.121834 5.100189 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211946 6.614540 7.613450 33 H 1.081274 2.862498 3.565366 4.867867 5.896553 34 H 4.319620 2.641007 1.922198 2.495931 3.092941 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120548 5.739811 5.874172 4.948421 5.670956 37 H 8.597273 6.555459 6.819594 6.309412 7.043492 38 H 10.066327 8.347868 8.559965 8.273912 8.859051 39 H 8.576071 7.290312 6.944113 7.072394 7.207140 40 H 6.800561 5.141300 4.625546 4.606926 4.781907 41 H 3.958456 3.814231 2.720998 3.861318 3.816824 42 H 5.527207 6.124727 5.433032 6.173280 6.065532 43 H 5.046045 5.072062 4.696866 5.094051 5.354550 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558569 10.544733 7.379528 28 C 6.126220 8.528822 7.910998 11.881650 8.759517 29 C 6.573416 8.982522 8.552614 12.926355 9.551941 30 C 5.866608 8.207754 7.960500 12.739924 9.094976 31 C 4.524247 6.845506 6.606871 11.496179 7.764936 32 H 6.725869 7.877743 6.987806 8.813997 7.070912 33 H 5.727963 7.630202 7.210911 11.262541 8.065109 34 H 2.456059 4.205525 3.190601 7.111633 3.797167 35 H 2.118325 4.257905 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783466 6.917245 42 H 7.638275 10.049649 9.629615 13.945278 10.622947 43 H 6.510042 8.764532 8.659182 13.630703 9.868274 44 H 3.390478 5.145686 5.013295 9.889700 6.133423 45 H 2.544599 3.911653 3.527758 8.134144 4.477007 46 H 2.764362 4.799048 4.188163 8.566967 5.082368 47 H 2.690590 4.481881 4.391374 9.420239 5.574248 48 H 3.434104 5.704708 5.401272 10.236040 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038593 9.082115 9.040806 7.933338 6.720659 27 C 8.709883 9.620522 9.380324 8.159981 7.072485 28 C 10.092775 11.004225 10.740710 9.499051 8.435242 29 C 10.848344 11.859505 11.722822 10.536149 9.391060 30 C 10.325765 11.436393 11.462144 10.369945 9.136587 31 C 8.970658 10.104608 10.190680 9.150117 7.885581 32 H 7.840340 8.285843 8.018303 7.258207 6.753773 33 H 9.088066 10.046848 10.095847 9.184266 8.130647 34 H 5.124157 6.015098 5.859973 4.742197 3.554222 35 H 6.800225 8.070053 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271427 5.282830 4.286884 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061306 8.689754 7.417617 6.431410 42 H 11.926118 12.926456 12.761291 11.554257 10.430793 43 H 11.052178 12.215060 12.324292 11.278355 10.012404 44 H 7.098545 8.256933 8.569983 7.791044 6.554313 45 H 5.418169 6.521666 6.823482 6.103201 4.910196 46 H 6.438659 7.423644 7.301237 6.143048 4.914278 47 H 6.771796 7.924896 8.077505 7.111226 5.801508 48 H 7.828306 8.929709 8.929459 7.816211 6.535077 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645090 6.483808 7.257115 7.265011 33 H 3.118537 3.594329 4.004610 4.031081 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047799 4.094465 36 H 7.295126 8.312988 9.599297 10.021857 9.202086 37 H 8.338118 9.150171 10.519375 11.160732 10.513827 38 H 10.060620 10.644255 12.029922 12.855616 12.386477 39 H 8.159297 8.201743 9.487580 10.617643 10.592960 40 H 5.900359 6.136335 7.477009 8.482187 8.319611 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653672 4.738865 5.444911 5.226993 47 H 4.006636 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188630 3.929213 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937920 4.899522 0.000000 35 H 2.823114 7.116704 4.801455 3.496261 0.000000 36 H 7.842286 8.677260 8.558997 5.246696 5.201356 37 H 9.136148 8.297842 9.273464 5.652409 6.812379 38 H 11.039074 9.039948 10.892921 7.038709 8.940025 39 H 9.449544 7.313958 9.450709 5.027436 8.081437 40 H 7.127317 6.394701 7.532572 2.767142 5.623241 41 H 3.368335 5.285884 4.134765 3.165038 4.518033 42 H 3.389608 8.044755 4.798044 6.928784 6.055451 43 H 2.134963 8.059003 4.132737 6.554556 4.565496 44 H 2.791909 5.150434 2.706495 3.631943 2.574910 45 H 4.098063 4.579262 3.799995 2.544909 3.017904 46 H 4.248065 7.374729 6.209550 2.666751 3.061480 47 H 4.429977 8.567315 6.828814 3.905822 2.517677 48 H 3.069206 7.874694 5.717751 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310178 0.000000 38 H 4.711483 2.459584 0.000000 39 H 6.297332 4.956762 4.300709 0.000000 40 H 4.757454 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816697 10.106693 7.357367 5.450539 42 H 11.084968 12.244077 13.927732 11.594692 9.501899 43 H 9.709101 11.156535 13.133659 11.554036 9.237546 44 H 6.037520 7.109301 9.066274 8.305754 6.107563 45 H 4.817799 5.517078 7.341623 6.676293 4.594731 46 H 5.810672 6.875700 8.450143 6.369294 4.032620 47 H 5.372555 6.960247 8.855919 7.529313 5.142408 48 H 6.701208 8.108445 9.920198 8.081954 5.695501 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492821 6.401569 6.062549 4.763050 4.394181 47 H 4.895078 6.879768 5.990999 4.921321 4.816774 48 H 3.550835 5.138577 4.553028 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434277179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.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= 0.000020 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000138 -0.000001183 -0.000000856 2 9 -0.000000065 -0.000000327 -0.000000223 3 9 0.000001015 0.000001386 0.000000609 4 8 0.000000261 0.000000366 0.000000169 5 7 -0.000000706 0.000000274 0.000000603 6 7 -0.000000864 0.000000472 0.000000725 7 7 -0.000000992 0.000000827 0.000001155 8 7 0.000000091 -0.000000396 -0.000000374 9 7 -0.000000255 0.000000111 0.000000186 10 6 -0.000000997 0.000000788 0.000001089 11 6 -0.000000817 0.000000503 0.000000754 12 6 -0.000000462 -0.000000050 0.000000159 13 6 0.000000097 0.000000037 -0.000000010 14 6 0.000000322 -0.000000339 -0.000000427 15 6 0.000000878 -0.000000234 -0.000000602 16 6 0.000000118 -0.000000600 -0.000000504 17 6 -0.000000209 -0.000001080 -0.000000744 18 6 -0.000000104 -0.000000690 -0.000000492 19 6 -0.000000184 -0.000000051 0.000000119 20 6 -0.000000137 -0.000000506 -0.000000339 21 6 -0.000000459 -0.000000824 -0.000000413 22 6 -0.000000495 -0.000000603 -0.000000270 23 6 -0.000000189 -0.000000194 -0.000000071 24 6 0.000000111 0.000000076 -0.000000001 25 6 0.000000143 -0.000000026 -0.000000132 26 6 0.000000315 0.000000301 0.000000095 27 6 0.000000575 0.000000743 0.000000309 28 6 0.000000781 0.000000948 0.000000381 29 6 0.000000673 0.000000751 0.000000281 30 6 0.000000390 0.000000314 0.000000057 31 6 0.000000224 0.000000088 -0.000000023 32 1 -0.000001148 0.000000987 0.000001320 33 1 -0.000000743 0.000000451 0.000000696 34 1 0.000000192 0.000000206 0.000000066 35 1 0.000000193 -0.000000555 -0.000000522 36 1 -0.000000386 -0.000001394 -0.000000919 37 1 -0.000000669 -0.000001120 -0.000000563 38 1 -0.000000704 -0.000000835 -0.000000313 39 1 0.000000327 0.000000411 0.000000167 40 1 0.000000371 0.000000118 -0.000000081 41 1 0.000000662 0.000000912 0.000000406 42 1 0.000000817 0.000000932 0.000000346 43 1 0.000000309 0.000000137 -0.000000042 44 1 -0.000000611 -0.000000283 0.000000065 45 1 -0.000000638 -0.000000292 0.000000077 46 1 0.000001028 0.000000025 -0.000000476 47 1 0.000001033 -0.000000512 -0.000000882 48 1 0.000001043 -0.000000071 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 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 0.000000078 RMS 0.000000013 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 92 DE= -6.18D-11 DEPred=-3.11D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00240 0.00322 0.00350 0.00767 Eigenvalues --- 0.00977 0.01076 0.01334 0.01445 0.01636 Eigenvalues --- 0.01807 0.01885 0.02034 0.02061 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02205 0.02212 0.02215 0.02236 0.02243 Eigenvalues --- 0.02261 0.02265 0.02291 0.02300 0.02375 Eigenvalues --- 0.02461 0.02493 0.02720 0.03215 0.04389 Eigenvalues --- 0.04763 0.04823 0.05119 0.05424 0.05544 Eigenvalues --- 0.05624 0.06015 0.06390 0.06611 0.07293 Eigenvalues --- 0.07721 0.08333 0.08488 0.09548 0.12661 Eigenvalues --- 0.15184 0.15540 0.15821 0.15933 0.15989 Eigenvalues --- 0.15998 0.16003 0.16004 0.16010 0.16016 Eigenvalues --- 0.16024 0.16069 0.16178 0.16806 0.18724 Eigenvalues --- 0.19115 0.19381 0.20811 0.21957 0.22132 Eigenvalues --- 0.22265 0.22998 0.23380 0.23620 0.23824 Eigenvalues --- 0.24135 0.24701 0.24789 0.24941 0.24999 Eigenvalues --- 0.25073 0.25251 0.25787 0.26157 0.27039 Eigenvalues --- 0.27632 0.29168 0.29426 0.30520 0.31487 Eigenvalues --- 0.32005 0.33771 0.34111 0.34428 0.34508 Eigenvalues --- 0.34576 0.34636 0.34715 0.34829 0.35349 Eigenvalues --- 0.35423 0.35455 0.35478 0.35497 0.35560 Eigenvalues --- 0.35669 0.35967 0.36081 0.36275 0.37170 Eigenvalues --- 0.39291 0.40539 0.41242 0.42502 0.42605 Eigenvalues --- 0.43136 0.43985 0.45535 0.45892 0.46696 Eigenvalues --- 0.46841 0.46987 0.47031 0.47382 0.47879 Eigenvalues --- 0.48004 0.48206 0.49243 0.52093 0.52654 Eigenvalues --- 0.53300 0.53938 0.54570 0.56298 0.59542 Eigenvalues --- 0.64064 0.67839 1.27114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.09573166D-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= 2.27514765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.289138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972130 6.683885 2 9 0 -2.022714 10.800296 2.799962 3 9 0 2.363348 9.401660 -0.057883 4 8 0 1.083664 8.433641 4.451396 5 7 0 1.115815 11.188025 5.100697 6 7 0 2.092493 10.915189 5.989037 7 7 0 2.736843 12.567162 4.584380 8 7 0 -0.483745 7.382300 6.488687 9 7 0 3.757620 4.217067 11.984188 10 6 0 3.038584 11.766972 5.638118 11 6 0 1.518635 12.169506 4.271778 12 6 0 -0.113280 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348437 8.333697 4.370288 15 6 0 -1.349798 7.107175 3.450945 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181507 7.280187 8.044544 18 6 0 -0.860945 7.037298 7.767576 19 6 0 2.977501 4.699705 11.271016 20 6 0 0.126032 6.446916 8.681544 21 6 0 -0.110933 6.377366 10.061338 22 6 0 0.818092 5.803883 10.912873 23 6 0 2.015374 5.291677 10.394974 24 6 0 2.267403 5.364831 9.019370 25 6 0 1.329223 5.937630 8.175658 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172038 9.309949 1.960954 28 6 0 1.278439 9.746374 0.649442 29 6 0 0.303691 10.525241 0.045848 30 6 0 -0.815981 10.874535 0.793110 31 6 0 -0.919922 10.436972 2.102817 32 1 0 3.979991 11.816101 6.168299 33 1 0 0.898803 12.558091 3.475560 34 1 0 0.937433 8.020061 5.322183 35 1 0 -2.212723 8.960744 4.132447 36 1 0 -2.731554 7.071907 8.950871 37 1 0 -1.022468 6.791976 10.479759 38 1 0 0.628949 5.756659 11.979922 39 1 0 3.195462 4.970152 8.619785 40 1 0 1.519435 5.989382 7.109484 41 1 0 1.954070 8.706413 2.404506 42 1 0 0.422932 10.848260 -0.982151 43 1 0 -1.610940 11.481377 0.373719 44 1 0 -0.936738 11.089841 4.817265 45 1 0 -0.268731 10.108207 6.135430 46 1 0 -0.459647 6.501018 3.633315 47 1 0 -2.235868 6.493287 3.632627 48 1 0 -1.352908 7.413221 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895336 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786257 0.000000 5 N 5.428748 3.910765 5.599856 2.830063 0.000000 6 N 5.889414 5.207526 6.239341 3.088714 1.348142 7 N 7.615185 5.381389 5.631209 4.453839 2.190054 8 N 2.554263 5.259069 7.418984 2.777164 4.355302 9 N 9.345456 12.692564 13.184668 9.037283 10.146715 10 C 7.175864 5.882714 6.204440 4.042414 2.078711 11 C 6.595909 4.072117 5.207732 3.765388 1.346356 12 C 4.081868 3.015543 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714428 3.809952 5.600356 2.946549 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318388 9.529201 4.990241 5.899980 18 C 2.541608 6.339326 8.787724 4.090028 5.314919 19 C 8.186565 11.574892 12.281267 8.002256 9.145327 20 C 3.981020 7.626404 9.492823 4.770564 6.023309 21 C 4.698408 8.714632 10.847445 6.093174 7.018213 22 C 6.072019 9.942517 11.648575 6.981177 7.928368 23 C 6.761972 10.214463 11.237227 6.787204 7.975305 24 C 6.292202 9.307546 9.934874 5.628962 7.112787 25 C 4.977262 7.986183 8.992226 4.490044 6.088315 26 C 5.254877 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348485 4.938827 5.162396 30 C 6.908513 2.342898 3.605784 4.790582 4.731323 31 C 5.588277 1.354314 4.064524 3.680152 3.700756 32 H 7.951315 6.957731 6.870837 4.772578 3.120538 33 H 6.798879 3.475851 4.959150 4.242348 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180703 35 H 2.836821 2.279379 6.220426 3.353466 4.120371 36 H 2.449981 7.227518 10.608648 6.054376 6.824112 37 H 4.422723 8.720459 11.371724 6.593331 7.268549 38 H 6.770981 10.804686 12.696571 8.003230 8.778411 39 H 7.117954 9.751425 9.779192 5.816435 7.441160 40 H 4.918270 7.366389 7.982918 3.637269 5.587846 41 H 6.558436 4.511712 2.591184 2.240932 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131605 43 H 7.345507 2.553446 4.506269 5.759951 5.464941 44 H 4.159716 2.309262 6.124344 3.357273 2.074355 45 H 3.480451 3.831552 6.766401 2.732968 2.038050 46 H 4.210510 4.649887 5.477953 2.605014 5.157842 47 H 3.467477 4.391934 6.575049 3.931240 5.952275 48 H 4.608106 3.475538 4.880062 3.343435 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400904 6.393854 0.000000 9 N 9.142173 11.203715 7.629444 0.000000 10 C 1.320518 1.357098 5.688200 9.888917 0.000000 11 C 2.202635 1.319046 5.642832 11.302017 2.083065 12 C 2.424726 3.598270 3.370552 10.047368 3.463700 13 C 3.299932 4.399370 2.972979 10.018954 4.284465 14 C 4.596134 5.887069 2.477996 10.049375 5.713206 15 C 5.726451 6.913521 3.170743 10.356383 6.764268 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975402 8.007185 2.305106 7.757366 7.291877 18 C 5.188838 7.325041 1.377267 6.860369 6.489279 19 C 8.204559 10.327918 6.484383 1.161955 9.037673 20 C 5.575125 7.814122 2.460772 5.391485 6.785897 21 C 6.483098 8.741881 3.729976 4.830108 7.650633 22 C 7.210667 9.459037 4.874383 3.508066 8.265111 23 C 7.144377 9.338962 5.086785 2.591488 8.099635 24 C 6.326135 8.471309 4.247748 3.511162 7.281139 25 C 5.489990 7.670031 2.867019 4.833461 6.583483 26 C 4.052585 4.377411 4.430648 11.359813 4.677864 27 C 4.432774 4.465470 5.192092 11.536373 4.800260 28 C 5.526308 5.056434 6.541477 12.852861 5.662845 29 C 6.218791 5.539670 7.211679 13.937240 6.347836 30 C 5.954706 5.464547 6.689221 13.801447 6.255255 31 C 4.940247 4.905894 5.362567 12.578081 5.471473 32 H 2.099149 2.149025 6.299697 9.571799 1.081551 33 H 3.231344 2.146615 6.146477 12.253255 3.143435 34 H 3.187573 4.945539 1.946078 8.173037 4.307434 35 H 5.079533 6.140741 3.321553 10.945196 6.141513 36 H 6.842127 8.897608 3.348333 7.711064 8.143246 37 H 6.846200 9.068665 4.070303 5.634067 8.042649 38 H 8.040093 10.272303 5.833906 3.486967 9.063591 39 H 6.594001 8.614487 4.888416 3.493189 7.423726 40 H 5.084030 7.150204 2.517606 5.649187 6.152501 41 H 4.212685 4.502219 4.937282 10.732071 4.582514 42 H 7.168638 6.268579 8.285431 14.940510 7.177300 43 H 6.750391 6.149132 7.447539 14.710358 7.029476 44 H 3.252659 3.966347 4.092031 10.983479 4.115275 45 H 2.499606 4.181590 2.757098 9.226321 3.733250 46 H 5.616738 6.922441 2.988375 9.630101 6.632279 47 H 6.621222 7.907316 3.466606 10.528611 7.723573 48 H 6.082933 6.931982 4.178299 11.320470 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199323 4.781319 4.814831 3.912039 4.671490 18 C 6.650005 4.379670 4.270402 3.668769 4.344786 19 C 10.339997 8.969261 8.934647 8.918503 9.256075 20 C 7.357541 5.361034 5.284902 4.931626 5.474777 21 C 8.350053 6.404419 6.529800 6.143835 6.764961 22 C 9.225836 7.485396 7.597318 7.341609 7.879002 23 C 9.221974 7.678021 7.633455 7.540952 7.927165 24 C 8.330899 6.832266 6.601541 6.595637 6.864930 25 C 7.356115 5.632160 5.345024 5.233722 5.555889 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692845 3.577505 2.531400 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660624 29 C 4.694484 5.077069 4.349244 5.121833 5.100186 30 C 4.385033 4.390930 3.847890 4.419906 4.641341 31 C 3.694946 3.108595 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211948 6.614539 7.613451 33 H 1.081274 2.862499 3.565362 4.867867 5.896549 34 H 4.319610 2.641006 1.922197 2.495932 3.092946 35 H 4.923271 2.742590 2.168246 1.093959 2.155181 36 H 8.120562 5.739823 5.874177 4.948420 5.670950 37 H 8.597328 6.555504 6.819621 6.309421 7.043488 38 H 10.066361 8.347896 8.559982 8.273917 8.859050 39 H 8.575990 7.290264 6.944084 7.072389 7.207160 40 H 6.800478 5.141244 4.625510 4.606919 4.781931 41 H 3.958449 3.814231 2.720999 3.861317 3.816823 42 H 5.527208 6.124726 5.433032 6.173280 6.065528 43 H 5.046051 5.072062 4.696866 5.094051 5.354546 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037631 4.212891 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940818 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544729 7.379527 28 C 6.126220 8.528824 7.910998 11.881646 8.759517 29 C 6.573416 8.982524 8.552615 12.926351 9.551940 30 C 5.866609 8.207758 7.960502 12.739919 9.094976 31 C 4.524248 6.845510 6.606872 11.496174 7.764935 32 H 6.725865 7.877745 6.987797 8.813955 7.070894 33 H 5.727966 7.630216 7.210913 11.262519 8.065104 34 H 2.456059 4.205526 3.190602 7.111628 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774269 4.029577 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783462 6.917244 42 H 7.638275 10.049651 9.629616 13.945274 10.622947 43 H 6.510043 8.764537 8.659183 13.630699 9.868274 44 H 3.390485 5.145702 5.013301 9.889692 6.133424 45 H 2.544601 3.911665 3.527762 8.134136 4.477006 46 H 2.764363 4.799046 4.188168 8.566982 5.082378 47 H 2.690588 4.481872 4.391374 9.420252 5.574253 48 H 3.434104 5.704704 5.401275 10.236051 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038606 9.082124 9.040802 7.933321 6.720641 27 C 8.709896 9.620532 9.380321 8.159964 7.072467 28 C 10.092787 11.004234 10.740707 9.499035 8.435226 29 C 10.848356 11.859514 11.722819 10.536133 9.391045 30 C 10.325777 11.436403 11.462140 10.369930 9.136572 31 C 8.970670 10.104618 10.190677 9.150102 7.885565 32 H 7.840361 8.285853 8.018268 7.258129 6.753702 33 H 9.088091 10.046863 10.095830 9.184218 8.130602 34 H 5.124170 6.015107 5.859970 4.742179 3.554201 35 H 6.800229 8.070055 8.399887 7.542157 6.167022 36 H 2.929707 4.249391 5.271431 5.282838 4.286893 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265336 9.061316 8.689751 7.417599 6.431392 42 H 11.926130 12.926465 12.761288 11.554241 10.430778 43 H 11.052191 12.215069 12.324289 11.278340 10.012390 44 H 7.098569 8.256950 8.569978 7.791017 6.554286 45 H 5.418194 6.521683 6.823475 6.103171 4.910163 46 H 6.438662 7.423650 7.301251 6.143070 4.914300 47 H 6.771788 7.924893 8.077516 7.111249 5.801531 48 H 7.828308 8.929714 8.929469 7.816227 6.535092 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654295 5.645100 6.483821 7.257128 7.265022 33 H 3.118532 3.594317 4.004600 4.031075 3.601442 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295129 8.312990 9.599299 10.021859 9.202089 37 H 8.338143 9.150196 10.519400 11.160756 10.513852 38 H 10.060637 10.644272 12.029939 12.855633 12.386494 39 H 8.159269 8.201714 9.487552 10.617616 10.592934 40 H 5.900326 6.136302 7.476978 8.482158 8.319583 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907409 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130628 5.424677 46 H 3.320376 3.653667 4.738859 5.444905 5.226987 47 H 4.006635 4.726721 5.642013 5.964143 5.410569 48 H 2.663786 3.188631 3.929213 4.240283 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113090 4.158739 0.000000 34 H 4.433457 4.937913 4.899512 0.000000 35 H 2.823115 7.116703 4.801457 3.496261 0.000000 36 H 7.842290 8.677264 8.559014 5.246698 5.201355 37 H 9.136173 8.297898 9.273519 5.652433 6.812388 38 H 11.039091 9.039982 10.892954 7.038724 8.940029 39 H 9.449518 7.313842 9.450635 5.027407 8.081429 40 H 7.127288 6.394592 7.532497 2.767098 5.623233 41 H 3.368335 5.285892 4.134751 3.165039 4.518034 42 H 3.389608 8.044770 4.798038 6.928784 6.055453 43 H 2.134963 8.059014 4.132741 6.554556 4.565498 44 H 2.791908 5.150434 2.706499 3.631943 2.574911 45 H 4.098061 4.579260 3.799996 2.544908 3.017899 46 H 4.248060 7.374730 6.209542 2.666758 3.061480 47 H 4.429975 8.567314 6.828812 3.905826 2.517678 48 H 3.069201 7.874699 5.717746 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310159 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297342 4.956762 4.300709 0.000000 40 H 4.757465 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816721 10.106710 7.357337 5.450503 42 H 11.084970 12.244101 13.927749 11.594665 9.501872 43 H 9.709106 11.156560 13.133676 11.554011 9.237520 44 H 6.037537 7.109348 9.066304 8.305711 6.107515 45 H 4.817812 5.517128 7.341654 6.676247 4.594675 46 H 5.810669 6.875697 8.450145 6.369322 4.032653 47 H 5.372544 6.960228 8.855909 7.529345 5.142447 48 H 6.701202 8.108444 9.920199 8.081973 5.695522 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492818 6.401562 6.062542 4.763051 4.394183 47 H 4.895078 6.879766 5.990997 4.921322 4.816772 48 H 3.550839 5.138574 4.553022 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436507393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000109 -0.000001188 -0.000000945 2 9 -0.000000032 -0.000000349 -0.000000273 3 9 0.000001081 0.000001369 0.000000556 4 8 0.000000327 0.000000351 0.000000058 5 7 -0.000000825 0.000000508 0.000000326 6 7 -0.000000681 0.000000322 0.000000965 7 7 -0.000001194 0.000000824 0.000001100 8 7 0.000000047 -0.000000435 -0.000000282 9 7 -0.000000285 0.000000109 0.000000189 10 6 -0.000000976 0.000000813 0.000001018 11 6 -0.000000703 0.000000504 0.000000857 12 6 -0.000000555 -0.000000322 0.000000082 13 6 0.000000058 0.000000260 0.000000027 14 6 0.000000339 -0.000000441 -0.000000366 15 6 0.000000870 -0.000000181 -0.000000546 16 6 0.000000006 -0.000000441 -0.000000586 17 6 -0.000000184 -0.000001027 -0.000000821 18 6 -0.000000048 -0.000000796 -0.000000354 19 6 0.000000097 -0.000000197 0.000000314 20 6 -0.000000079 -0.000000528 -0.000000378 21 6 -0.000000487 -0.000000711 -0.000000605 22 6 -0.000000520 -0.000000582 -0.000000220 23 6 -0.000000341 -0.000000119 -0.000000147 24 6 0.000000031 0.000000118 -0.000000225 25 6 0.000000067 -0.000000094 -0.000000059 26 6 0.000000337 0.000000249 0.000000084 27 6 0.000000630 0.000000721 0.000000291 28 6 0.000000634 0.000001005 0.000000502 29 6 0.000000732 0.000000733 0.000000205 30 6 0.000000419 0.000000296 0.000000086 31 6 0.000000141 0.000000172 0.000000007 32 1 -0.000001136 0.000000992 0.000001321 33 1 -0.000000688 0.000000422 0.000000759 34 1 0.000000154 0.000000181 0.000000149 35 1 0.000000167 -0.000000553 -0.000000542 36 1 -0.000000346 -0.000001415 -0.000000915 37 1 -0.000000650 -0.000001062 -0.000000538 38 1 -0.000000666 -0.000000816 -0.000000237 39 1 0.000000347 0.000000351 0.000000204 40 1 0.000000355 0.000000096 -0.000000062 41 1 0.000000660 0.000000930 0.000000408 42 1 0.000000809 0.000000925 0.000000372 43 1 0.000000298 0.000000131 -0.000000034 44 1 -0.000000613 -0.000000277 0.000000038 45 1 -0.000000623 -0.000000249 0.000000148 46 1 0.000001044 0.000000013 -0.000000483 47 1 0.000001036 -0.000000523 -0.000000896 48 1 0.000001058 -0.000000089 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 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 0.000000392 RMS 0.000000064 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 93 DE= 2.68D-11 DEPred=-7.29D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00301 0.00322 0.00381 0.00767 Eigenvalues --- 0.00983 0.01051 0.01337 0.01427 0.01637 Eigenvalues --- 0.01807 0.01885 0.02030 0.02062 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02204 0.02213 0.02215 0.02237 0.02243 Eigenvalues --- 0.02262 0.02265 0.02294 0.02298 0.02373 Eigenvalues --- 0.02464 0.02493 0.02721 0.03215 0.04398 Eigenvalues --- 0.04752 0.04884 0.05115 0.05416 0.05539 Eigenvalues --- 0.05624 0.06014 0.06374 0.06572 0.07253 Eigenvalues --- 0.07701 0.08306 0.08496 0.09547 0.12644 Eigenvalues --- 0.15077 0.15505 0.15803 0.15930 0.15980 Eigenvalues --- 0.15997 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16023 0.16065 0.16176 0.16754 0.18717 Eigenvalues --- 0.19120 0.19355 0.20865 0.21961 0.22115 Eigenvalues --- 0.22284 0.22997 0.23344 0.23597 0.23802 Eigenvalues --- 0.24134 0.24695 0.24791 0.24941 0.24999 Eigenvalues --- 0.25072 0.25245 0.25762 0.26133 0.26945 Eigenvalues --- 0.27569 0.29154 0.29396 0.30505 0.31501 Eigenvalues --- 0.31883 0.33755 0.34103 0.34405 0.34503 Eigenvalues --- 0.34562 0.34593 0.34718 0.34828 0.35348 Eigenvalues --- 0.35424 0.35455 0.35478 0.35495 0.35562 Eigenvalues --- 0.35670 0.35967 0.36074 0.36272 0.37103 Eigenvalues --- 0.39285 0.40545 0.41339 0.42542 0.42578 Eigenvalues --- 0.43054 0.43962 0.45537 0.45799 0.46574 Eigenvalues --- 0.46839 0.46969 0.47018 0.47381 0.47881 Eigenvalues --- 0.47959 0.48198 0.49188 0.52064 0.52673 Eigenvalues --- 0.53203 0.53919 0.54571 0.56276 0.59514 Eigenvalues --- 0.63998 0.67695 1.27073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.66970064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30788125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 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D85 0.00627 -0.00000 0.00000 0.00000 0.00000 0.00627 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D90 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D93 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00526 0.00000 0.00000 -0.00000 -0.00000 -0.00526 D96 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D100 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.303284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961284 7.972149 6.683889 2 9 0 -2.022719 10.800279 2.799955 3 9 0 2.363367 9.401684 -0.057872 4 8 0 1.083672 8.433650 4.451401 5 7 0 1.115795 11.188039 5.100698 6 7 0 2.092480 10.915211 5.989032 7 7 0 2.736800 12.567205 4.584385 8 7 0 -0.483741 7.382287 6.488681 9 7 0 3.757601 4.217023 11.984183 10 6 0 3.038557 11.767011 5.638116 11 6 0 1.518598 12.169533 4.271785 12 6 0 -0.113290 10.433297 5.104931 13 6 0 -0.057443 9.194437 4.170707 14 6 0 -1.348428 8.333686 4.370283 15 6 0 -1.349771 7.107161 3.450945 16 6 0 -1.467933 7.888964 5.800945 17 6 0 -2.181495 7.280207 8.044549 18 6 0 -0.860938 7.037300 7.767576 19 6 0 2.977487 4.699669 11.271012 20 6 0 0.126036 6.446911 8.681543 21 6 0 -0.110895 6.377435 10.061346 22 6 0 0.818124 5.803942 10.912881 23 6 0 2.015365 5.291652 10.394971 24 6 0 2.267362 5.364734 9.019356 25 6 0 1.329187 5.937543 8.175645 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172050 9.309961 1.960960 28 6 0 1.278453 9.746388 0.649449 29 6 0 0.303700 10.525246 0.045850 30 6 0 -0.815978 10.874529 0.793109 31 6 0 -0.919921 10.436965 2.102815 32 1 0 3.979966 11.816151 6.168293 33 1 0 0.898757 12.558114 3.475572 34 1 0 0.937441 8.020064 5.322184 35 1 0 -2.212718 8.960724 4.132435 36 1 0 -2.731538 7.071937 8.950880 37 1 0 -1.022397 6.792115 10.479772 38 1 0 0.629010 5.756777 11.979937 39 1 0 3.195389 4.969989 8.619764 40 1 0 1.519372 5.989240 7.109463 41 1 0 1.954085 8.706432 2.404514 42 1 0 0.422943 10.848266 -0.982148 43 1 0 -1.610941 11.481364 0.373714 44 1 0 -0.936756 11.089830 4.817266 45 1 0 -0.268737 10.108204 6.135432 46 1 0 -0.459618 6.501011 3.633324 47 1 0 -2.235838 6.493267 3.632620 48 1 0 -1.352875 7.413204 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895321 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643129 4.240033 4.786257 0.000000 5 N 5.428722 3.910761 5.599852 2.830067 0.000000 6 N 5.889395 5.207522 6.239326 3.088713 1.348142 7 N 7.615157 5.381380 5.631211 4.453852 2.190054 8 N 2.554264 5.259071 7.418986 2.777167 4.355315 9 N 9.345454 12.692573 13.184677 9.037292 10.146753 10 C 7.175842 5.882707 6.204428 4.042421 2.078711 11 C 6.595878 4.072108 5.207740 3.765401 1.346356 12 C 4.081841 3.015544 5.818298 2.420415 1.442326 13 C 4.030181 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714445 3.809956 5.600360 2.946546 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318377 9.529201 4.990236 5.899961 18 C 2.541608 6.339322 8.787724 4.090026 5.314918 19 C 8.186563 11.574900 12.281274 8.002264 9.145361 20 C 3.981019 7.626404 9.492824 4.770565 6.023319 21 C 4.698409 8.714609 10.847425 6.093151 7.018170 22 C 6.072019 9.942501 11.648560 6.981160 7.928340 23 C 6.761969 10.214468 11.237232 6.787210 7.975333 24 C 6.292198 9.307572 9.934901 5.628994 7.112867 25 C 4.977258 7.986208 8.992253 4.490080 6.088395 26 C 5.254869 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681713 29 C 7.825725 3.615655 2.348484 4.938827 5.162390 30 C 6.908505 2.342898 3.605784 4.790582 4.731317 31 C 5.588266 1.354314 4.064524 3.680152 3.700751 32 H 7.951297 6.957724 6.870821 4.772583 3.120538 33 H 6.798844 3.475840 4.959169 4.242363 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180713 35 H 2.836820 2.279378 6.220424 3.353466 4.120372 36 H 2.449983 7.227506 10.608648 6.054371 6.824089 37 H 4.422725 8.720414 11.371684 6.593286 7.268457 38 H 6.770983 10.804659 12.696543 8.003200 8.778354 39 H 7.117949 9.751467 9.779241 5.816489 7.441283 40 H 4.918263 7.366435 7.982969 3.637343 5.587980 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859636 4.504206 2.590779 5.982508 6.131599 43 H 7.345497 2.553446 4.506269 5.759951 5.464934 44 H 4.159679 2.309264 6.124347 3.357273 2.074354 45 H 3.480423 3.831557 6.766399 2.732966 2.038050 46 H 4.210525 4.649892 5.477963 2.605012 5.157844 47 H 3.467506 4.391936 6.575052 3.931238 5.952275 48 H 4.608122 3.475545 4.880062 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400923 6.393873 0.000000 9 N 9.142221 11.203776 7.629444 0.000000 10 C 1.320518 1.357098 5.688221 9.888980 0.000000 11 C 2.202635 1.319045 5.642846 11.302064 2.083065 12 C 2.424727 3.598270 3.370558 10.047387 3.463701 13 C 3.299930 4.399374 2.972982 10.018963 4.284466 14 C 4.596136 5.887072 2.477994 10.049374 5.713209 15 C 5.726450 6.913526 3.170733 10.356366 6.764270 16 C 4.676547 6.406696 1.303203 8.889420 5.947623 17 C 5.975389 8.007166 2.305106 7.757363 7.291864 18 C 5.188843 7.325044 1.377267 6.860368 6.489286 19 C 8.204603 10.327973 6.484383 1.161955 9.037731 20 C 5.575143 7.814140 2.460772 5.391484 6.785919 21 C 6.483056 8.741837 3.729970 4.830108 7.650591 22 C 7.210641 9.459011 4.874378 3.508066 8.265087 23 C 7.144415 9.339006 5.086785 2.591488 8.099683 24 C 6.326235 8.471419 4.247752 3.511161 7.281256 25 C 5.490089 7.670133 2.867026 4.833461 6.583593 26 C 4.052577 4.377411 4.430650 11.359822 4.677858 27 C 4.432763 4.465473 5.192093 11.536382 4.800252 28 C 5.526295 5.056433 6.541478 12.852870 5.662834 29 C 6.218779 5.539664 7.211680 13.937249 6.347823 30 C 5.954696 5.464537 6.689222 13.801456 6.255243 31 C 4.940239 4.905887 5.362568 12.578090 5.471465 32 H 2.099149 2.149025 6.299720 9.571874 1.081551 33 H 3.231344 2.146615 6.146488 12.253296 3.143435 34 H 3.187582 4.945557 1.946081 8.173044 4.307449 35 H 5.079537 6.140740 3.321554 10.945198 6.141515 36 H 6.842110 8.897583 3.348333 7.711056 8.143227 37 H 6.846104 9.068562 4.070290 5.634069 8.042548 38 H 8.040033 10.272239 5.833899 3.486968 9.063528 39 H 6.594151 8.614655 4.888424 3.493188 7.423903 40 H 5.084192 7.150369 2.517619 5.649188 6.152676 41 H 4.212674 4.502227 4.937284 10.732079 4.582510 42 H 7.168625 6.268571 8.285432 14.940518 7.177285 43 H 6.750382 6.149119 7.447539 14.710367 7.029464 44 H 3.252660 3.966344 4.092032 10.983495 4.115274 45 H 2.499608 4.181589 2.757106 9.226338 3.733251 46 H 5.616737 6.922451 2.988360 9.630078 6.632283 47 H 6.621224 7.907320 3.466596 10.528590 7.723576 48 H 6.082928 6.931984 4.178289 11.320452 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368281 1.552632 0.000000 14 C 4.789912 2.544335 1.564405 0.000000 15 C 5.876132 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965320 2.520202 1.502948 2.479452 17 C 7.199302 4.781297 4.814823 3.912039 4.671500 18 C 6.650004 4.379663 4.270399 3.668768 4.344783 19 C 10.340039 8.969278 8.934655 8.918501 9.256059 20 C 7.357553 5.361036 5.284903 4.931625 5.474769 21 C 8.350009 6.404379 6.529776 6.143826 6.764963 22 C 9.225809 7.485368 7.597300 7.341603 7.879000 23 C 9.222007 7.678034 7.633460 7.540950 7.927150 24 C 8.330989 6.832318 6.601571 6.595642 6.864904 25 C 7.356201 5.632214 5.345056 5.233727 5.555863 26 C 3.298955 2.513351 1.523503 2.534426 2.996708 27 C 3.692853 3.577505 2.531400 3.620879 3.664964 28 C 4.364702 4.718062 3.806380 4.768735 4.660628 29 C 4.694483 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641346 31 C 3.694942 3.108596 2.562016 3.122309 3.617986 32 H 3.127292 4.449468 5.211948 6.614543 7.613453 33 H 1.081274 2.862498 3.565369 4.867868 5.896556 34 H 4.319626 2.641009 1.922198 2.495931 3.092939 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120534 5.739799 5.874168 4.948422 5.670962 37 H 8.597231 6.555425 6.819574 6.309405 7.043497 38 H 10.066301 8.347848 8.559953 8.273908 8.859053 39 H 8.576129 7.290346 6.944133 7.072398 7.207127 40 H 6.800620 5.141340 4.625572 4.606930 4.781891 41 H 3.958461 3.814230 2.720999 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065533 43 H 5.046043 5.072062 4.696866 5.094051 5.354551 44 H 2.737164 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037641 4.212890 2.775801 2.166054 1.092269 47 H 6.835518 4.711342 3.511589 2.172276 1.093154 48 H 5.862122 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609412 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719882 3.028176 2.501873 3.717027 1.401720 22 C 5.975387 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268912 1.429535 2.800004 24 C 5.539164 4.940811 3.761741 2.452864 2.422912 25 C 4.155854 3.760960 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303395 6.767302 27 C 4.871780 7.237142 6.558568 10.544736 7.379528 28 C 6.126221 8.528822 7.910997 11.881653 8.759517 29 C 6.573416 8.982520 8.552613 12.926358 9.551941 30 C 5.866607 8.207751 7.960499 12.739927 9.094976 31 C 4.524246 6.845502 6.606869 11.496182 7.764935 32 H 6.725871 7.877736 6.987808 8.814023 7.070921 33 H 5.727961 7.630190 7.210909 11.262555 8.065112 34 H 2.456059 4.205523 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603305 2.937504 37 H 4.826282 2.740813 2.728039 4.582953 2.161410 38 H 6.864643 5.070212 4.647975 2.671216 3.407150 39 H 6.181645 5.880380 4.631824 2.673887 3.406765 40 H 3.774276 4.029565 2.682800 4.594299 2.149949 41 H 4.890216 7.137726 6.282737 9.783470 6.917246 42 H 7.638275 10.049647 9.629615 13.945281 10.622947 43 H 6.510041 8.764529 8.659180 13.630707 9.868274 44 H 3.390475 5.145674 5.013289 9.889706 6.133421 45 H 2.544598 3.911641 3.527754 8.134150 4.477007 46 H 2.764362 4.799054 4.188162 8.566960 5.082365 47 H 2.690591 4.481891 4.391375 9.420232 5.574246 48 H 3.434104 5.704713 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787008 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038584 9.082107 9.040808 7.933350 6.720671 27 C 8.709875 9.620516 9.380326 8.159993 7.072497 28 C 10.092767 11.004218 10.740712 9.499062 8.435254 29 C 10.848335 11.859498 11.722824 10.536160 9.391071 30 C 10.325755 11.436386 11.462146 10.369956 9.136598 31 C 8.970648 10.104601 10.190682 9.150128 7.885592 32 H 7.840320 8.285831 8.018325 7.258261 6.753822 33 H 9.088047 10.046835 10.095858 9.184298 8.130677 34 H 5.124148 6.015091 5.859975 4.742209 3.554237 35 H 6.800222 8.070050 8.399888 7.542165 6.167030 36 H 2.929716 4.249395 5.271424 5.282824 4.286879 37 H 1.085299 2.133444 3.389186 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406649 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265316 9.061300 8.689756 7.417629 6.431423 42 H 11.926109 12.926449 12.761293 11.554268 10.430804 43 H 11.052169 12.215053 12.324294 11.278366 10.012414 44 H 7.098527 8.256920 8.569987 7.791063 6.554332 45 H 5.418150 6.521653 6.823486 6.103223 4.910218 46 H 6.438661 7.423643 7.301230 6.143036 4.914265 47 H 6.771803 7.924900 8.077499 7.111211 5.801492 48 H 7.828307 8.929708 8.929454 7.816203 6.535069 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645090 6.483806 7.257112 7.265008 33 H 3.118540 3.594334 4.004615 4.031083 3.601442 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758099 4.036573 4.993669 5.047798 4.094464 36 H 7.295123 8.312987 9.599296 10.021855 9.202083 37 H 8.338099 9.150154 10.519358 11.160714 10.513809 38 H 10.060608 10.644243 12.029910 12.855604 12.386465 39 H 8.159317 8.201764 9.487600 10.617662 10.592979 40 H 5.900382 6.136359 7.477030 8.482207 8.319630 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962247 4.031723 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320383 3.653675 4.738868 5.444914 5.226995 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663787 3.188630 3.929215 4.240287 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113089 4.158739 0.000000 34 H 4.433458 4.937928 4.899527 0.000000 35 H 2.823113 7.116706 4.801453 3.496261 0.000000 36 H 7.842282 8.677249 8.558983 5.246693 5.201356 37 H 9.136129 8.297796 9.273424 5.652392 6.812372 38 H 11.039062 9.039918 10.892895 7.038698 8.940021 39 H 9.449563 7.314041 9.450760 5.027456 8.081442 40 H 7.127337 6.394780 7.532624 2.767174 5.623247 41 H 3.368335 5.285884 4.134771 3.165038 4.518033 42 H 3.389608 8.044751 4.798046 6.928784 6.055451 43 H 2.134963 8.059000 4.132735 6.554557 4.565495 44 H 2.791911 5.150434 2.706493 3.631944 2.574910 45 H 4.098064 4.579262 3.799994 2.544909 3.017907 46 H 4.248067 7.374733 6.209554 2.666749 3.061480 47 H 4.429977 8.567318 6.828814 3.905821 2.517676 48 H 3.069207 7.874695 5.717753 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310190 0.000000 38 H 4.711487 2.459586 0.000000 39 H 6.297325 4.956762 4.300710 0.000000 40 H 4.757445 4.296996 4.956642 2.475665 0.000000 41 H 8.214716 8.816680 10.106681 7.357389 5.450564 42 H 11.084966 12.244059 13.927720 11.594711 9.501919 43 H 9.709097 11.156516 13.133647 11.554054 9.237565 44 H 6.037506 7.109266 9.066252 8.305785 6.107597 45 H 4.817786 5.517041 7.341601 6.676326 4.594772 46 H 5.810679 6.875705 8.450145 6.369277 4.032599 47 H 5.372566 6.960261 8.855928 7.529290 5.142381 48 H 6.701214 8.108448 9.920199 8.081943 5.695489 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563513 7.189301 6.073259 1.774091 0.000000 46 H 3.492824 6.401572 6.062551 4.763050 4.394180 47 H 4.895079 6.879769 5.990999 4.921320 4.816774 48 H 3.550836 5.138578 4.553029 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0432197352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000026 0.000016 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2124 322. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000277 -0.000001193 -0.000000810 2 9 -0.000000033 -0.000000343 -0.000000236 3 9 0.000001097 0.000001349 0.000000551 4 8 0.000000425 0.000000352 0.000000036 5 7 -0.000000742 0.000000336 0.000000766 6 7 -0.000000891 0.000000547 0.000000606 7 7 -0.000000686 0.000000946 0.000001186 8 7 -0.000000076 -0.000000340 -0.000000419 9 7 -0.000000351 0.000000170 0.000000129 10 6 -0.000001077 0.000000722 0.000001102 11 6 -0.000001059 0.000000167 0.000000834 12 6 -0.000000346 -0.000000138 0.000000058 13 6 -0.000000080 0.000000184 -0.000000006 14 6 0.000000400 -0.000000335 -0.000000504 15 6 0.000000838 -0.000000191 -0.000000542 16 6 0.000000390 -0.000000663 -0.000000347 17 6 -0.000000240 -0.000001054 -0.000000817 18 6 -0.000000041 -0.000000699 -0.000000534 19 6 -0.000000086 -0.000000099 0.000000132 20 6 -0.000000149 -0.000000511 -0.000000309 21 6 -0.000000396 -0.000000852 -0.000000424 22 6 -0.000000440 -0.000000644 -0.000000366 23 6 -0.000000271 -0.000000165 0.000000006 24 6 0.000000127 0.000000077 0.000000127 25 6 0.000000093 0.000000002 -0.000000173 26 6 0.000000329 0.000000219 0.000000108 27 6 0.000000608 0.000000706 0.000000353 28 6 0.000000624 0.000001025 0.000000466 29 6 0.000000766 0.000000711 0.000000198 30 6 0.000000385 0.000000304 0.000000124 31 6 0.000000154 0.000000173 -0.000000020 32 1 -0.000001127 0.000001008 0.000001305 33 1 -0.000000764 0.000000540 0.000000622 34 1 0.000000145 0.000000149 0.000000179 35 1 0.000000147 -0.000000509 -0.000000537 36 1 -0.000000395 -0.000001373 -0.000000947 37 1 -0.000000653 -0.000001160 -0.000000557 38 1 -0.000000696 -0.000000852 -0.000000350 39 1 0.000000339 0.000000431 0.000000172 40 1 0.000000396 0.000000131 -0.000000066 41 1 0.000000658 0.000000918 0.000000401 42 1 0.000000807 0.000000933 0.000000357 43 1 0.000000299 0.000000141 -0.000000040 44 1 -0.000000655 -0.000000257 0.000000044 45 1 -0.000000622 -0.000000278 0.000000062 46 1 0.000001050 0.000000027 -0.000000470 47 1 0.000001027 -0.000000532 -0.000000892 48 1 0.000001050 -0.000000081 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000054 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 94 DE= 1.36D-12 DEPred=-3.30D-11 R=-4.13D-02 Trust test=-4.13D-02 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00215 0.00239 0.00324 0.00349 0.00768 Eigenvalues --- 0.00975 0.01075 0.01334 0.01457 0.01636 Eigenvalues --- 0.01807 0.01886 0.02035 0.02061 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02215 0.02237 0.02244 Eigenvalues --- 0.02261 0.02266 0.02291 0.02302 0.02375 Eigenvalues --- 0.02460 0.02493 0.02720 0.03213 0.04371 Eigenvalues --- 0.04751 0.04788 0.05125 0.05439 0.05546 Eigenvalues --- 0.05625 0.06017 0.06399 0.06627 0.07313 Eigenvalues --- 0.07738 0.08332 0.08499 0.09551 0.12672 Eigenvalues --- 0.15244 0.15532 0.15818 0.15932 0.15992 Eigenvalues --- 0.16000 0.16003 0.16004 0.16012 0.16017 Eigenvalues --- 0.16030 0.16061 0.16196 0.16842 0.18764 Eigenvalues --- 0.19115 0.19391 0.20807 0.21911 0.22073 Eigenvalues --- 0.22248 0.22996 0.23395 0.23631 0.23826 Eigenvalues --- 0.24134 0.24701 0.24789 0.24942 0.24998 Eigenvalues --- 0.25075 0.25255 0.25785 0.26162 0.26982 Eigenvalues --- 0.27739 0.29168 0.29478 0.30533 0.31454 Eigenvalues --- 0.31993 0.33739 0.34110 0.34438 0.34509 Eigenvalues --- 0.34580 0.34629 0.34714 0.34829 0.35347 Eigenvalues --- 0.35423 0.35455 0.35489 0.35496 0.35561 Eigenvalues --- 0.35669 0.35969 0.36108 0.36277 0.37155 Eigenvalues --- 0.39270 0.40521 0.41339 0.42555 0.42634 Eigenvalues --- 0.43091 0.43990 0.45535 0.45858 0.46658 Eigenvalues --- 0.46860 0.46980 0.47100 0.47390 0.47884 Eigenvalues --- 0.48005 0.48209 0.49301 0.52037 0.52546 Eigenvalues --- 0.53414 0.53954 0.54587 0.56316 0.59568 Eigenvalues --- 0.64106 0.67897 1.27129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.55388755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51525 0.48475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 0.00000 2.77604 R32 2.70143 0.00000 -0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 -0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 -0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 -0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 -0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 -0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 -0.00000 0.00000 0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 0.00000 1.92632 A23 1.86941 0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 -0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 -0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 -0.00000 -0.00000 1.91143 A31 1.90451 0.00000 -0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A41 2.16197 -0.00000 0.00000 -0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 0.00000 2.24680 A45 1.98998 -0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A53 2.07679 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 -0.00000 0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 -0.00000 -0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 -0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.569561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961290 7.972141 6.683887 2 9 0 -2.022717 10.800286 2.799957 3 9 0 2.363359 9.401673 -0.057876 4 8 0 1.083668 8.433646 4.451399 5 7 0 1.115804 11.188033 5.100698 6 7 0 2.092486 10.915200 5.989034 7 7 0 2.736821 12.567184 4.584383 8 7 0 -0.483743 7.382293 6.488684 9 7 0 3.757610 4.217043 11.984185 10 6 0 3.038570 11.766991 5.638116 11 6 0 1.518615 12.169519 4.271782 12 6 0 -0.113286 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348433 8.333691 4.370285 15 6 0 -1.349784 7.107167 3.450945 16 6 0 -1.467937 7.888967 5.800947 17 6 0 -2.181501 7.280199 8.044547 18 6 0 -0.860942 7.037299 7.767576 19 6 0 2.977494 4.699685 11.271013 20 6 0 0.126034 6.446914 8.681544 21 6 0 -0.110913 6.377402 10.061342 22 6 0 0.818109 5.803913 10.912877 23 6 0 2.015370 5.291664 10.394972 24 6 0 2.267382 5.364780 9.019362 25 6 0 1.329204 5.937585 8.175651 26 6 0 0.054295 9.652226 2.721912 27 6 0 1.172045 9.309955 1.960957 28 6 0 1.278447 9.746381 0.649446 29 6 0 0.303697 10.525244 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436968 2.102815 32 1 0 3.979977 11.816126 6.168295 33 1 0 0.898778 12.558103 3.475567 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960734 4.132441 36 1 0 -2.731545 7.071925 8.950877 37 1 0 -1.022430 6.792048 10.479766 38 1 0 0.628981 5.756720 11.979929 39 1 0 3.195424 4.970067 8.619773 40 1 0 1.519402 5.989309 7.109473 41 1 0 1.954079 8.706424 2.404511 42 1 0 0.422939 10.848263 -0.982149 43 1 0 -1.610940 11.481369 0.373715 44 1 0 -0.936748 11.089835 4.817264 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459632 6.501014 3.633320 47 1 0 -2.235852 6.493276 3.632624 48 1 0 -1.352892 7.413212 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895328 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786256 0.000000 5 N 5.428733 3.910763 5.599854 2.830066 0.000000 6 N 5.889403 5.207524 6.239332 3.088713 1.348142 7 N 7.615169 5.381385 5.631208 4.453845 2.190054 8 N 2.554263 5.259070 7.418985 2.777166 4.355308 9 N 9.345456 12.692570 13.184672 9.037288 10.146735 10 C 7.175851 5.882711 6.204432 4.042417 2.078711 11 C 6.595892 4.072113 5.207735 3.765394 1.346356 12 C 4.081853 3.015544 5.818298 2.420415 1.442326 13 C 4.030186 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714437 3.809954 5.600359 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318382 9.529201 4.990238 5.899969 18 C 2.541608 6.339324 8.787723 4.090027 5.314917 19 C 8.186565 11.574897 12.281270 8.002260 9.145345 20 C 3.981020 7.626404 9.492823 4.770565 6.023314 21 C 4.698409 8.714621 10.847434 6.093162 7.018190 22 C 6.072019 9.942510 11.648566 6.981168 7.928353 23 C 6.761971 10.214466 11.237228 6.787207 7.975320 24 C 6.292200 9.307560 9.934886 5.628978 7.112828 25 C 4.977260 7.986196 8.992239 4.490062 6.088356 26 C 5.254873 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681715 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908509 2.342898 3.605784 4.790581 4.731320 31 C 5.588272 1.354314 4.064524 3.680152 3.700753 32 H 7.951305 6.957728 6.870826 4.772579 3.120538 33 H 6.798860 3.475846 4.959160 4.242355 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180708 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227512 10.608648 6.054373 6.824098 37 H 4.422724 8.720436 11.371702 6.593307 7.268500 38 H 6.770982 10.804673 12.696555 8.003214 8.778381 39 H 7.117952 9.751447 9.779216 5.816462 7.441224 40 H 4.918267 7.366413 7.982943 3.637307 5.587915 41 H 6.558436 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131602 43 H 7.345502 2.553446 4.506269 5.759951 5.464938 44 H 4.159696 2.309263 6.124345 3.357273 2.074354 45 H 3.480435 3.831554 6.766400 2.732967 2.038050 46 H 4.210518 4.649889 5.477959 2.605013 5.157842 47 H 3.467493 4.391935 6.575052 3.931239 5.952275 48 H 4.608115 3.475541 4.880064 3.343432 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400913 6.393863 0.000000 9 N 9.142198 11.203747 7.629445 0.000000 10 C 1.320518 1.357098 5.688210 9.888950 0.000000 11 C 2.202635 1.319046 5.642839 11.302042 2.083065 12 C 2.424727 3.598270 3.370555 10.047378 3.463701 13 C 3.299931 4.399372 2.972980 10.018959 4.284464 14 C 4.596134 5.887070 2.477995 10.049375 5.713207 15 C 5.726450 6.913523 3.170737 10.356374 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975393 8.007174 2.305106 7.757365 7.291869 18 C 5.188839 7.325041 1.377267 6.860369 6.489281 19 C 8.204582 10.327946 6.484383 1.161955 9.037703 20 C 5.575134 7.814130 2.460772 5.391485 6.785907 21 C 6.483075 8.741857 3.729973 4.830108 7.650610 22 C 7.210653 9.459023 4.874380 3.508066 8.265098 23 C 7.144396 9.338984 5.086785 2.591488 8.099659 24 C 6.326186 8.471365 4.247750 3.511162 7.281199 25 C 5.490040 7.670083 2.867023 4.833462 6.583539 26 C 4.052581 4.377410 4.430649 11.359818 4.677860 27 C 4.432767 4.465470 5.192092 11.536377 4.800254 28 C 5.526300 5.056432 6.541477 12.852865 5.662837 29 C 6.218784 5.539666 7.211680 13.937245 6.347828 30 C 5.954701 5.464541 6.689221 13.801452 6.255248 31 C 4.940243 4.905890 5.362568 12.578086 5.471468 32 H 2.099149 2.149025 6.299708 9.571838 1.081551 33 H 3.231344 2.146615 6.146482 12.253277 3.143435 34 H 3.187577 4.945547 1.946079 8.173041 4.307440 35 H 5.079535 6.140740 3.321554 10.945197 6.141513 36 H 6.842116 8.897593 3.348333 7.711060 8.143234 37 H 6.846149 9.068611 4.070296 5.634068 8.042596 38 H 8.040061 10.272269 5.833903 3.486967 9.063557 39 H 6.594078 8.614574 4.888420 3.493189 7.423817 40 H 5.084113 7.150288 2.517613 5.649188 6.152591 41 H 4.212678 4.502221 4.937283 10.732074 4.582510 42 H 7.168631 6.268574 8.285431 14.940514 7.177291 43 H 6.750386 6.149125 7.447539 14.710363 7.029469 44 H 3.252660 3.966346 4.092032 10.983489 4.115275 45 H 2.499608 4.181590 2.757103 9.226331 3.733251 46 H 5.616736 6.922445 2.988367 9.630089 6.632280 47 H 6.621222 7.907317 3.466599 10.528599 7.723574 48 H 6.082931 6.931983 4.178294 11.320460 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199310 4.781306 4.814827 3.912039 4.671495 18 C 6.650004 4.379666 4.270400 3.668768 4.344784 19 C 10.340019 8.969271 8.934652 8.918502 9.256066 20 C 7.357547 5.361035 5.284903 4.931625 5.474772 21 C 8.350030 6.404398 6.529788 6.143830 6.764961 22 C 9.225822 7.485382 7.597309 7.341606 7.879000 23 C 9.221991 7.678028 7.633458 7.540951 7.927157 24 C 8.330945 6.832293 6.601557 6.595639 6.864916 25 C 7.356159 5.632188 5.345041 5.233725 5.555875 26 C 3.298954 2.513351 1.523503 2.534426 2.996706 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660627 29 C 4.694483 5.077069 4.349244 5.121834 5.100189 30 C 4.385030 4.390930 3.847890 4.419906 4.641344 31 C 3.694944 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565365 4.867867 5.896553 34 H 4.319618 2.641007 1.922198 2.495931 3.092942 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120546 5.739809 5.874171 4.948421 5.670957 37 H 8.597277 6.555463 6.819596 6.309413 7.043492 38 H 10.066329 8.347871 8.559967 8.273912 8.859051 39 H 8.576062 7.290307 6.944109 7.072394 7.207142 40 H 6.800551 5.141293 4.625542 4.606924 4.781910 41 H 3.958454 3.814230 2.720998 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065532 43 H 5.046047 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169095 46 H 6.037635 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717028 1.401720 22 C 5.975389 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760964 2.484479 3.718941 1.401057 26 C 3.860923 6.241453 5.756233 10.303391 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982522 8.552614 12.926354 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845506 6.606871 11.496178 7.764935 32 H 6.725867 7.877738 6.987802 8.813990 7.070907 33 H 5.727963 7.630201 7.210910 11.262538 8.065107 34 H 2.456058 4.205524 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603309 2.937506 37 H 4.826288 2.740808 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774273 4.029571 2.682801 4.594299 2.149949 41 H 4.890215 7.137726 6.282737 9.783465 6.917244 42 H 7.638275 10.049649 9.629615 13.945277 10.622946 43 H 6.510042 8.764533 8.659182 13.630703 9.868274 44 H 3.390479 5.145687 5.013295 9.889701 6.133423 45 H 2.544599 3.911651 3.527757 8.134145 4.477007 46 H 2.764363 4.799050 4.188165 8.566970 5.082371 47 H 2.690589 4.481882 4.391374 9.420240 5.574248 48 H 3.434104 5.704708 5.401273 10.236042 6.523405 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038594 9.082115 9.040805 7.933336 6.720656 27 C 8.709884 9.620523 9.380323 8.159978 7.072482 28 C 10.092776 11.004225 10.740709 9.499048 8.435240 29 C 10.848345 11.859505 11.722821 10.536146 9.391058 30 C 10.325766 11.436394 11.462143 10.369943 9.136585 31 C 8.970659 10.104609 10.190680 9.150115 7.885579 32 H 7.840339 8.285841 8.018296 7.258197 6.753763 33 H 9.088068 10.046848 10.095845 9.184260 8.130641 34 H 5.124158 6.015098 5.859973 4.742194 3.554219 35 H 6.800226 8.070053 8.399888 7.542161 6.167026 36 H 2.929712 4.249393 5.271427 5.282831 4.286886 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265325 9.061307 8.689753 7.417614 6.431407 42 H 11.926119 12.926456 12.761290 11.554254 10.430791 43 H 11.052180 12.215061 12.324291 11.278353 10.012402 44 H 7.098548 8.256935 8.569983 7.791041 6.554310 45 H 5.418172 6.521668 6.823482 6.103199 4.910192 46 H 6.438661 7.423646 7.301239 6.143051 4.914281 47 H 6.771795 7.924896 8.077506 7.111228 5.801509 48 H 7.828307 8.929710 8.929461 7.816213 6.535079 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483811 7.257118 7.265014 33 H 3.118536 3.594326 4.004608 4.031079 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047800 4.094465 36 H 7.295126 8.312988 9.599297 10.021857 9.202086 37 H 8.338120 9.150174 10.519378 11.160734 10.513830 38 H 10.060622 10.644256 12.029923 12.855618 12.386479 39 H 8.159293 8.201739 9.487576 10.617639 10.592957 40 H 5.900355 6.136331 7.477004 8.482183 8.319607 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320379 3.653671 4.738864 5.444910 5.226991 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663787 3.188632 3.929216 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514539 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937919 4.899520 0.000000 35 H 2.823115 7.116704 4.801455 3.496261 0.000000 36 H 7.842285 8.677254 8.558996 5.246695 5.201356 37 H 9.136151 8.297844 9.273469 5.652411 6.812380 38 H 11.039076 9.039948 10.892923 7.038710 8.940025 39 H 9.449541 7.313945 9.450700 5.027433 8.081436 40 H 7.127313 6.394688 7.532563 2.767137 5.623240 41 H 3.368335 5.285885 4.134761 3.165038 4.518034 42 H 3.389608 8.044759 4.798042 6.928784 6.055452 43 H 2.134963 8.059006 4.132738 6.554556 4.565497 44 H 2.791909 5.150434 2.706496 3.631944 2.574910 45 H 4.098062 4.579261 3.799995 2.544909 3.017902 46 H 4.248063 7.374730 6.209548 2.666753 3.061480 47 H 4.429977 8.567315 6.828814 3.905823 2.517677 48 H 3.069205 7.874696 5.717751 3.760572 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310175 0.000000 38 H 4.711482 2.459584 0.000000 39 H 6.297333 4.956762 4.300709 0.000000 40 H 4.757455 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816699 10.106694 7.357363 5.450534 42 H 11.084968 12.244079 13.927733 11.594688 9.501896 43 H 9.709101 11.156538 13.133661 11.554033 9.237543 44 H 6.037520 7.109306 9.066278 8.305750 6.107558 45 H 4.817797 5.517083 7.341627 6.676289 4.594726 46 H 5.810674 6.875701 8.450144 6.369298 4.032624 47 H 5.372555 6.960245 8.855918 7.529315 5.142411 48 H 6.701208 8.108446 9.920199 8.081957 5.695504 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511426 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492821 6.401567 6.062546 4.763050 4.394181 47 H 4.895079 6.879769 5.991000 4.921321 4.816773 48 H 3.550839 5.138577 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435023399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3148 1518. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000001144 -0.000000878 2 9 -0.000000043 -0.000000333 -0.000000234 3 9 0.000001033 0.000001379 0.000000599 4 8 0.000000264 0.000000372 0.000000159 5 7 -0.000000703 0.000000391 0.000000470 6 7 -0.000000790 0.000000396 0.000000827 7 7 -0.000001128 0.000000848 0.000001056 8 7 0.000000082 -0.000000405 -0.000000305 9 7 -0.000000193 0.000000068 0.000000241 10 6 -0.000000998 0.000000752 0.000001132 11 6 -0.000000770 0.000000543 0.000000757 12 6 -0.000000539 -0.000000108 0.000000158 13 6 0.000000112 0.000000055 0.000000001 14 6 0.000000308 -0.000000350 -0.000000407 15 6 0.000000894 -0.000000225 -0.000000602 16 6 0.000000057 -0.000000558 -0.000000560 17 6 -0.000000149 -0.000001126 -0.000000782 18 6 -0.000000086 -0.000000708 -0.000000403 19 6 -0.000000325 0.000000036 0.000000000 20 6 -0.000000115 -0.000000506 -0.000000429 21 6 -0.000000427 -0.000000773 -0.000000446 22 6 -0.000000432 -0.000000632 -0.000000243 23 6 -0.000000159 -0.000000202 -0.000000100 24 6 0.000000072 0.000000084 0.000000006 25 6 0.000000124 -0.000000096 -0.000000052 26 6 0.000000308 0.000000304 0.000000083 27 6 0.000000577 0.000000745 0.000000317 28 6 0.000000763 0.000000955 0.000000392 29 6 0.000000672 0.000000751 0.000000274 30 6 0.000000386 0.000000313 0.000000069 31 6 0.000000212 0.000000095 -0.000000022 32 1 -0.000001132 0.000000988 0.000001328 33 1 -0.000000704 0.000000423 0.000000752 34 1 0.000000186 0.000000197 0.000000070 35 1 0.000000189 -0.000000573 -0.000000532 36 1 -0.000000401 -0.000001402 -0.000000912 37 1 -0.000000670 -0.000001103 -0.000000544 38 1 -0.000000702 -0.000000822 -0.000000322 39 1 0.000000291 0.000000413 0.000000186 40 1 0.000000369 0.000000112 -0.000000064 41 1 0.000000658 0.000000914 0.000000402 42 1 0.000000816 0.000000932 0.000000347 43 1 0.000000313 0.000000132 -0.000000040 44 1 -0.000000602 -0.000000292 0.000000074 45 1 -0.000000622 -0.000000276 0.000000080 46 1 0.000001029 0.000000023 -0.000000470 47 1 0.000001035 -0.000000510 -0.000000887 48 1 0.000001046 -0.000000073 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001402 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 0.000000099 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 95 DE= -4.46D-11 DEPred=-2.57D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00232 0.00277 0.00320 0.00363 0.00768 Eigenvalues --- 0.00980 0.01054 0.01349 0.01433 0.01637 Eigenvalues --- 0.01807 0.01885 0.02032 0.02061 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02213 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02264 0.02293 0.02298 0.02374 Eigenvalues --- 0.02469 0.02494 0.02721 0.03214 0.04398 Eigenvalues --- 0.04755 0.04874 0.05110 0.05416 0.05539 Eigenvalues --- 0.05624 0.06017 0.06371 0.06592 0.07278 Eigenvalues --- 0.07711 0.08319 0.08481 0.09552 0.12643 Eigenvalues --- 0.15014 0.15526 0.15798 0.15929 0.15985 Eigenvalues --- 0.15998 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16026 0.16064 0.16169 0.16729 0.18689 Eigenvalues --- 0.19108 0.19382 0.20882 0.21962 0.22151 Eigenvalues --- 0.22279 0.23003 0.23357 0.23608 0.23802 Eigenvalues --- 0.24130 0.24695 0.24798 0.24943 0.25001 Eigenvalues --- 0.25085 0.25247 0.25778 0.26156 0.27068 Eigenvalues --- 0.27647 0.29158 0.29418 0.30513 0.31500 Eigenvalues --- 0.31986 0.33786 0.34171 0.34422 0.34510 Eigenvalues --- 0.34579 0.34627 0.34716 0.34829 0.35350 Eigenvalues --- 0.35425 0.35455 0.35478 0.35496 0.35563 Eigenvalues --- 0.35670 0.35967 0.36088 0.36292 0.37101 Eigenvalues --- 0.39229 0.40549 0.41307 0.42531 0.42556 Eigenvalues --- 0.43115 0.43963 0.45539 0.45876 0.46757 Eigenvalues --- 0.46826 0.46987 0.47016 0.47379 0.47894 Eigenvalues --- 0.48047 0.48192 0.49159 0.52035 0.52745 Eigenvalues --- 0.53199 0.53929 0.54577 0.56285 0.59527 Eigenvalues --- 0.64027 0.67749 1.27102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.36171114D-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= 2.31818171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.567147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972147 6.683889 2 9 0 -2.022718 10.800282 2.799956 3 9 0 2.363364 9.401678 -0.057874 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115799 11.188037 5.100697 6 7 0 2.092483 10.915207 5.989032 7 7 0 2.736809 12.567196 4.584382 8 7 0 -0.483742 7.382290 6.488683 9 7 0 3.757604 4.217029 11.984184 10 6 0 3.038563 11.767003 5.638114 11 6 0 1.518605 12.169527 4.271782 12 6 0 -0.113288 10.433298 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333689 4.370285 15 6 0 -1.349777 7.107164 3.450946 16 6 0 -1.467935 7.888966 5.800947 17 6 0 -2.181497 7.280205 8.044549 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977490 4.699675 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110905 6.377417 10.061344 22 6 0 0.818116 5.803925 10.912879 23 6 0 2.015367 5.291656 10.394971 24 6 0 2.267372 5.364757 9.019359 25 6 0 1.329196 5.937565 8.175649 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172048 9.309958 1.960959 28 6 0 1.278450 9.746384 0.649448 29 6 0 0.303699 10.525244 0.045850 30 6 0 -0.815978 10.874530 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979971 11.816141 6.168292 33 1 0 0.898765 12.558109 3.475568 34 1 0 0.937439 8.020064 5.322185 35 1 0 -2.212719 8.960729 4.132438 36 1 0 -2.731541 7.071934 8.950880 37 1 0 -1.022414 6.792079 10.479769 38 1 0 0.628994 5.756744 11.979933 39 1 0 3.195407 4.970028 8.619769 40 1 0 1.519388 5.989277 7.109469 41 1 0 1.954083 8.706428 2.404513 42 1 0 0.422941 10.848264 -0.982149 43 1 0 -1.610940 11.481366 0.373714 44 1 0 -0.936752 11.089832 4.817265 45 1 0 -0.268736 10.108205 6.135431 46 1 0 -0.459624 6.501013 3.633323 47 1 0 -2.235845 6.493271 3.632624 48 1 0 -1.352883 7.413207 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428726 3.910761 5.599853 2.830067 0.000000 6 N 5.889399 5.207523 6.239328 3.088713 1.348142 7 N 7.615162 5.381381 5.631208 4.453849 2.190053 8 N 2.554263 5.259071 7.418985 2.777167 4.355313 9 N 9.345455 12.692572 13.184674 9.037290 10.146747 10 C 7.175846 5.882708 6.204429 4.042419 2.078711 11 C 6.595884 4.072109 5.207737 3.765398 1.346356 12 C 4.081846 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714442 3.809955 5.600359 2.946547 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529201 4.990237 5.899964 18 C 2.541608 6.339323 8.787723 4.090027 5.314918 19 C 8.186564 11.574899 12.281272 8.002263 9.145355 20 C 3.981020 7.626404 9.492823 4.770565 6.023318 21 C 4.698409 8.714616 10.847430 6.093157 7.018183 22 C 6.072019 9.942506 11.648563 6.981164 7.928350 23 C 6.761970 10.214467 11.237230 6.787208 7.975329 24 C 6.292199 9.307566 9.934893 5.628986 7.112849 25 C 4.977259 7.986202 8.992245 4.490071 6.088376 26 C 5.254870 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825727 3.615655 2.348484 4.938827 5.162391 30 C 6.908507 2.342898 3.605784 4.790582 4.731318 31 C 5.588268 1.354314 4.064524 3.680152 3.700751 32 H 7.951301 6.957725 6.870822 4.772582 3.120538 33 H 6.798850 3.475841 4.959165 4.242360 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180711 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449982 7.227508 10.608648 6.054372 6.824093 37 H 4.422725 8.720426 11.371694 6.593298 7.268482 38 H 6.770982 10.804667 12.696549 8.003208 8.778371 39 H 7.117950 9.751457 9.779227 5.816475 7.441254 40 H 4.918265 7.366423 7.982955 3.637324 5.587947 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131600 43 H 7.345499 2.553446 4.506269 5.759951 5.464935 44 H 4.159685 2.309263 6.124346 3.357273 2.074354 45 H 3.480428 3.831556 6.766399 2.732966 2.038050 46 H 4.210523 4.649891 5.477961 2.605012 5.157843 47 H 3.467500 4.391936 6.575052 3.931239 5.952275 48 H 4.608119 3.475543 4.880063 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400919 6.393869 0.000000 9 N 9.142213 11.203766 7.629444 0.000000 10 C 1.320518 1.357098 5.688217 9.888970 0.000000 11 C 2.202635 1.319045 5.642843 11.302056 2.083065 12 C 2.424727 3.598270 3.370557 10.047384 3.463701 13 C 3.299930 4.399373 2.972981 10.018962 4.284465 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913524 3.170735 10.356369 6.764269 16 C 4.676547 6.406695 1.303203 8.889421 5.947622 17 C 5.975391 8.007170 2.305106 7.757364 7.291866 18 C 5.188843 7.325044 1.377267 6.860368 6.489285 19 C 8.204596 10.327964 6.484383 1.161955 9.037721 20 C 5.575141 7.814137 2.460772 5.391484 6.785915 21 C 6.483069 8.741851 3.729971 4.830108 7.650605 22 C 7.210651 9.459021 4.874379 3.508066 8.265097 23 C 7.144409 9.338999 5.086785 2.591488 8.099675 24 C 6.326213 8.471394 4.247751 3.511162 7.281230 25 C 5.490066 7.670110 2.867024 4.833461 6.583568 26 C 4.052579 4.377410 4.430649 11.359820 4.677858 27 C 4.432764 4.465471 5.192093 11.536380 4.800252 28 C 5.526297 5.056431 6.541478 12.852868 5.662834 29 C 6.218781 5.539663 7.211680 13.937247 6.347824 30 C 5.954697 5.464537 6.689222 13.801454 6.255244 31 C 4.940240 4.905887 5.362568 12.578088 5.471465 32 H 2.099149 2.149025 6.299716 9.571862 1.081551 33 H 3.231344 2.146615 6.146486 12.253289 3.143435 34 H 3.187580 4.945553 1.946081 8.173043 4.307446 35 H 5.079536 6.140739 3.321554 10.945198 6.141514 36 H 6.842113 8.897588 3.348333 7.711059 8.143230 37 H 6.846130 9.068591 4.070293 5.634068 8.042577 38 H 8.040052 10.272259 5.833901 3.486967 9.063548 39 H 6.594116 8.614616 4.888422 3.493188 7.423862 40 H 5.084153 7.150329 2.517616 5.649188 6.152634 41 H 4.212676 4.502224 4.937284 10.732077 4.582510 42 H 7.168627 6.268570 8.285432 14.940516 7.177286 43 H 6.750383 6.149120 7.447539 14.710366 7.029465 44 H 3.252660 3.966345 4.092032 10.983493 4.115275 45 H 2.499608 4.181589 2.757105 9.226336 3.733251 46 H 5.616737 6.922448 2.988363 9.630082 6.632282 47 H 6.621223 7.907319 3.466597 10.528593 7.723575 48 H 6.082930 6.931983 4.178291 11.320455 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199305 4.781301 4.814825 3.912039 4.671498 18 C 6.650004 4.379665 4.270399 3.668768 4.344783 19 C 10.340032 8.969275 8.934654 8.918502 9.256061 20 C 7.357551 5.361036 5.284903 4.931625 5.474770 21 C 8.350022 6.404390 6.529783 6.143828 6.764961 22 C 9.225819 7.485377 7.597305 7.341604 7.878999 23 C 9.222002 7.678032 7.633459 7.540951 7.927153 24 C 8.330968 6.832305 6.601564 6.595640 6.864909 25 C 7.356181 5.632201 5.345048 5.233726 5.555868 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620878 3.664964 28 C 4.364699 4.718062 3.806380 4.768735 4.660628 29 C 4.694482 5.077069 4.349244 5.121834 5.100190 30 C 4.385027 4.390930 3.847890 4.419906 4.641345 31 C 3.694941 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319623 2.641008 1.922198 2.495931 3.092940 35 H 4.923268 2.742591 2.168247 1.093959 2.155181 36 H 8.120539 5.739803 5.874169 4.948421 5.670960 37 H 8.597257 6.555447 6.819586 6.309410 7.043494 38 H 10.066319 8.347862 8.559961 8.273910 8.859051 39 H 8.576096 7.290327 6.944121 7.072395 7.207134 40 H 6.800585 5.141316 4.625556 4.606927 4.781900 41 H 3.958458 3.814230 2.720998 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065533 43 H 5.046043 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718941 1.401057 26 C 3.860923 6.241451 5.756233 10.303393 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573416 8.982520 8.552614 12.926356 9.551940 30 C 5.866607 8.207752 7.960499 12.739925 9.094976 31 C 4.524246 6.845504 6.606870 11.496180 7.764935 32 H 6.725870 7.877738 6.987807 8.814013 7.070917 33 H 5.727962 7.630194 7.210910 11.262549 8.065110 34 H 2.456059 4.205523 3.190600 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510041 8.764530 8.659181 13.630705 9.868274 44 H 3.390476 5.145679 5.013292 9.889704 6.133422 45 H 2.544598 3.911646 3.527756 8.134149 4.477008 46 H 2.764362 4.799052 4.188163 8.566964 5.082367 47 H 2.690590 4.481886 4.391374 9.420235 5.574246 48 H 3.434104 5.704711 5.401272 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038589 9.082112 9.040807 7.933342 6.720663 27 C 8.709880 9.620520 9.380325 8.159985 7.072489 28 C 10.092772 11.004222 10.740711 9.499055 8.435246 29 C 10.848341 11.859502 11.722822 10.536153 9.391064 30 C 10.325761 11.436391 11.462144 10.369949 9.136591 31 C 8.970654 10.104606 10.190681 9.150122 7.885585 32 H 7.840335 8.285842 8.018316 7.258233 6.753795 33 H 9.088060 10.046844 10.095854 9.184280 8.130660 34 H 5.124153 6.015095 5.859974 4.742201 3.554227 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271426 5.282828 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061303 8.689755 7.417621 6.431414 42 H 11.926114 12.926453 12.761292 11.554260 10.430797 43 H 11.052175 12.215057 12.324293 11.278359 10.012408 44 H 7.098539 8.256929 8.569986 7.791052 6.554321 45 H 5.418163 6.521662 6.823485 6.103211 4.910205 46 H 6.438660 7.423643 7.301234 6.143043 4.914273 47 H 6.771797 7.924896 8.077501 7.111218 5.801500 48 H 7.828306 8.929709 8.929456 7.816207 6.535073 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645090 6.483807 7.257113 7.265009 33 H 3.118538 3.594330 4.004612 4.031081 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338111 9.150165 10.519369 11.160725 10.513820 38 H 10.060616 10.644251 12.029917 12.855612 12.386473 39 H 8.159304 8.201751 9.487587 10.617650 10.592967 40 H 5.900367 6.136344 7.477016 8.482194 8.319618 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653673 4.738866 5.444912 5.226993 47 H 4.006636 4.726723 5.642016 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240287 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937925 4.899524 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842283 8.677252 8.558988 5.246694 5.201356 37 H 9.136141 8.297825 9.273449 5.652403 6.812377 38 H 11.039070 9.039940 10.892913 7.038705 8.940024 39 H 9.449551 7.313996 9.450731 5.027444 8.081439 40 H 7.127324 6.394735 7.532593 2.767154 5.623243 41 H 3.368335 5.285884 4.134767 3.165038 4.518033 42 H 3.389608 8.044753 4.798043 6.928784 6.055451 43 H 2.134963 8.059001 4.132735 6.554556 4.565496 44 H 2.791910 5.150434 2.706494 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017905 46 H 4.248065 7.374732 6.209551 2.666750 3.061480 47 H 4.429977 8.567317 6.828814 3.905821 2.517677 48 H 3.069206 7.874696 5.717751 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310181 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757451 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816690 10.106688 7.357375 5.450548 42 H 11.084966 12.244070 13.927727 11.594699 9.501906 43 H 9.709099 11.156528 13.133655 11.554043 9.237553 44 H 6.037511 7.109288 9.066267 8.305767 6.107576 45 H 4.817790 5.517064 7.341616 6.676307 4.594748 46 H 5.810677 6.875702 8.450143 6.369286 4.032611 47 H 5.372561 6.960252 8.855921 7.529301 5.142395 48 H 6.701211 8.108446 9.920198 8.081949 5.695496 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401570 6.062549 4.763049 4.394181 47 H 4.895080 6.879769 5.991000 4.921320 4.816774 48 H 3.550838 5.138578 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433795558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000004 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3140 1527. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000146 -0.000001162 -0.000000833 2 9 -0.000000052 -0.000000327 -0.000000229 3 9 0.000001033 0.000001374 0.000000597 4 8 0.000000293 0.000000374 0.000000147 5 7 -0.000000724 0.000000283 0.000000580 6 7 -0.000000846 0.000000490 0.000000743 7 7 -0.000000953 0.000000860 0.000001093 8 7 0.000000089 -0.000000367 -0.000000386 9 7 -0.000000241 0.000000105 0.000000203 10 6 -0.000001025 0.000000746 0.000001115 11 6 -0.000000832 0.000000474 0.000000810 12 6 -0.000000470 -0.000000082 0.000000147 13 6 0.000000071 0.000000060 0.000000009 14 6 0.000000333 -0.000000328 -0.000000436 15 6 0.000000878 -0.000000223 -0.000000594 16 6 0.000000144 -0.000000610 -0.000000481 17 6 -0.000000239 -0.000001118 -0.000000774 18 6 -0.000000108 -0.000000674 -0.000000481 19 6 -0.000000369 0.000000061 -0.000000058 20 6 -0.000000144 -0.000000507 -0.000000371 21 6 -0.000000414 -0.000000824 -0.000000327 22 6 -0.000000376 -0.000000674 -0.000000312 23 6 -0.000000137 -0.000000222 -0.000000009 24 6 0.000000111 0.000000069 0.000000158 25 6 0.000000184 -0.000000084 -0.000000131 26 6 0.000000314 0.000000286 0.000000090 27 6 0.000000582 0.000000736 0.000000320 28 6 0.000000750 0.000000970 0.000000381 29 6 0.000000686 0.000000739 0.000000270 30 6 0.000000388 0.000000314 0.000000073 31 6 0.000000206 0.000000109 -0.000000035 32 1 -0.000001142 0.000000989 0.000001312 33 1 -0.000000739 0.000000462 0.000000691 34 1 0.000000173 0.000000192 0.000000083 35 1 0.000000181 -0.000000562 -0.000000533 36 1 -0.000000401 -0.000001395 -0.000000926 37 1 -0.000000673 -0.000001131 -0.000000564 38 1 -0.000000721 -0.000000834 -0.000000365 39 1 0.000000300 0.000000446 0.000000164 40 1 0.000000378 0.000000138 -0.000000085 41 1 0.000000660 0.000000910 0.000000405 42 1 0.000000815 0.000000932 0.000000348 43 1 0.000000311 0.000000137 -0.000000040 44 1 -0.000000619 -0.000000285 0.000000071 45 1 -0.000000624 -0.000000284 0.000000064 46 1 0.000001036 0.000000023 -0.000000467 47 1 0.000001033 -0.000000513 -0.000000886 48 1 0.000001045 -0.000000074 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 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 0.000000216 RMS 0.000000034 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 96 DE= 3.68D-11 DEPred=-1.57D-12 R=-2.35D+01 Trust test=-2.35D+01 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00240 0.00322 0.00349 0.00769 Eigenvalues --- 0.00975 0.01071 0.01340 0.01455 0.01636 Eigenvalues --- 0.01807 0.01886 0.02035 0.02061 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02215 0.02237 0.02243 Eigenvalues --- 0.02261 0.02266 0.02292 0.02301 0.02376 Eigenvalues --- 0.02462 0.02493 0.02720 0.03213 0.04392 Eigenvalues --- 0.04761 0.04803 0.05123 0.05436 0.05546 Eigenvalues --- 0.05625 0.06018 0.06394 0.06620 0.07301 Eigenvalues --- 0.07738 0.08336 0.08497 0.09560 0.12666 Eigenvalues --- 0.15237 0.15539 0.15814 0.15932 0.15992 Eigenvalues --- 0.15999 0.16003 0.16004 0.16012 0.16017 Eigenvalues --- 0.16029 0.16064 0.16184 0.16827 0.18752 Eigenvalues --- 0.19120 0.19382 0.20824 0.21946 0.22115 Eigenvalues --- 0.22252 0.22994 0.23387 0.23631 0.23824 Eigenvalues --- 0.24125 0.24705 0.24793 0.24941 0.24999 Eigenvalues --- 0.25084 0.25253 0.25785 0.26168 0.27094 Eigenvalues --- 0.27753 0.29158 0.29486 0.30539 0.31496 Eigenvalues --- 0.32010 0.33771 0.34141 0.34435 0.34514 Eigenvalues --- 0.34583 0.34662 0.34713 0.34831 0.35351 Eigenvalues --- 0.35424 0.35455 0.35490 0.35499 0.35561 Eigenvalues --- 0.35669 0.35966 0.36093 0.36277 0.37133 Eigenvalues --- 0.39267 0.40519 0.41182 0.42469 0.42604 Eigenvalues --- 0.43172 0.43990 0.45536 0.45935 0.46808 Eigenvalues --- 0.46867 0.47010 0.47100 0.47381 0.47893 Eigenvalues --- 0.48073 0.48206 0.49248 0.52015 0.52759 Eigenvalues --- 0.53279 0.53919 0.54572 0.56303 0.59570 Eigenvalues --- 0.64048 0.67819 1.27056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.85721540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19549902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.120162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972126 6.683884 2 9 0 -2.022711 10.800301 2.799965 3 9 0 2.363341 9.401653 -0.057887 4 8 0 1.083663 8.433639 4.451395 5 7 0 1.115821 11.188023 5.100695 6 7 0 2.092498 10.915187 5.989035 7 7 0 2.736852 12.567156 4.584374 8 7 0 -0.483746 7.382303 6.488689 9 7 0 3.757622 4.217075 11.984191 10 6 0 3.038591 11.766968 5.638114 11 6 0 1.518643 12.169501 4.271773 12 6 0 -0.113275 10.433299 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348438 8.333700 4.370290 15 6 0 -1.349804 7.107179 3.450946 16 6 0 -1.467941 7.888972 5.800951 17 6 0 -2.181510 7.280181 8.044543 18 6 0 -0.860947 7.037297 7.767577 19 6 0 2.977502 4.699711 11.271019 20 6 0 0.126031 6.446916 8.681546 21 6 0 -0.110944 6.377346 10.061337 22 6 0 0.818081 5.803864 10.912872 23 6 0 2.015374 5.291681 10.394976 24 6 0 2.267414 5.364855 9.019375 25 6 0 1.329232 5.937652 8.175663 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172035 9.309945 1.960951 28 6 0 1.278435 9.746370 0.649440 29 6 0 0.303689 10.525240 0.045847 30 6 0 -0.815982 10.874537 0.793112 31 6 0 -0.919922 10.436974 2.102818 32 1 0 3.979998 11.816097 6.168294 33 1 0 0.898811 12.558084 3.475554 34 1 0 0.937433 8.020060 5.322182 35 1 0 -2.212723 8.960750 4.132451 36 1 0 -2.731559 7.071899 8.950868 37 1 0 -1.022489 6.791938 10.479756 38 1 0 0.628930 5.756625 11.979919 39 1 0 3.195481 4.970193 8.619793 40 1 0 1.519452 5.989419 7.109491 41 1 0 1.954066 8.706407 2.404502 42 1 0 0.422929 10.848259 -0.982152 43 1 0 -1.610940 11.481381 0.373721 44 1 0 -0.936733 11.089843 4.817268 45 1 0 -0.268724 10.108207 6.135431 46 1 0 -0.459654 6.501020 3.633313 47 1 0 -2.235874 6.493293 3.632630 48 1 0 -1.352917 7.413226 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895339 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643136 4.240033 4.786257 0.000000 5 N 5.428756 3.910764 5.599857 2.830063 0.000000 6 N 5.889422 5.207525 6.239344 3.088716 1.348142 7 N 7.615193 5.381387 5.631208 4.453839 2.190053 8 N 2.554263 5.259069 7.418985 2.777164 4.355301 9 N 9.345456 12.692562 13.184670 9.037282 10.146711 10 C 7.175872 5.882713 6.204442 4.042416 2.078711 11 C 6.595916 4.072114 5.207730 3.765387 1.346356 12 C 4.081875 3.015543 5.818300 2.420415 1.442326 13 C 4.030194 2.884441 4.876901 1.399904 2.493155 14 C 2.843374 3.000780 5.875932 2.435505 3.840993 15 C 3.714423 3.809952 5.600354 2.946550 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248520 17 C 1.714132 6.318390 9.529202 4.990243 5.899988 18 C 2.541608 6.339327 8.787725 4.090030 5.314923 19 C 8.186565 11.574890 12.281269 8.002256 9.145324 20 C 3.981020 7.626404 9.492825 4.770566 6.023311 21 C 4.698407 8.714638 10.847452 6.093182 7.018229 22 C 6.072018 9.942522 11.648583 6.981184 7.928381 23 C 6.761972 10.214462 11.237229 6.787204 7.975303 24 C 6.292202 9.307540 9.934870 5.628955 7.112771 25 C 4.977263 7.986177 8.992221 4.490036 6.088298 26 C 5.254879 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641597 3.659006 28 C 7.585368 4.078370 1.340210 4.026918 4.681718 29 C 7.825732 3.615655 2.348485 4.938827 5.162396 30 C 6.908515 2.342898 3.605784 4.790582 4.731322 31 C 5.588279 1.354314 4.064524 3.680152 3.700755 32 H 7.951324 6.957730 6.870841 4.772580 3.120538 33 H 6.798885 3.475848 4.959145 4.242345 2.136643 34 H 4.129968 4.780562 5.734733 0.975038 3.180703 35 H 2.836821 2.279380 6.220425 3.353465 4.120370 36 H 2.449980 7.227520 10.608649 6.054379 6.824122 37 H 4.422722 8.720471 11.371736 6.593344 7.268579 38 H 6.770980 10.804694 12.696582 8.003240 8.778432 39 H 7.117954 9.751414 9.779183 5.816422 7.441132 40 H 4.918272 7.366378 7.982907 3.637251 5.587814 41 H 6.558437 4.511712 2.591184 2.240932 3.759060 42 H 8.859642 4.504206 2.590779 5.982508 6.131604 43 H 7.345509 2.553446 4.506269 5.759952 5.464940 44 H 4.159721 2.309263 6.124346 3.357273 2.074355 45 H 3.480460 3.831553 6.766401 2.732966 2.038050 46 H 4.210507 4.649886 5.477950 2.605015 5.157842 47 H 3.467469 4.391935 6.575048 3.931240 5.952275 48 H 4.608101 3.475536 4.880062 3.343437 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400905 6.393853 0.000000 9 N 9.142168 11.203710 7.629444 0.000000 10 C 1.320518 1.357098 5.688200 9.888912 0.000000 11 C 2.202635 1.319045 5.642831 11.302013 2.083065 12 C 2.424726 3.598270 3.370551 10.047363 3.463700 13 C 3.299934 4.399370 2.972979 10.018953 4.284466 14 C 4.596135 5.887068 2.477996 10.049375 5.713207 15 C 5.726454 6.913520 3.170747 10.356388 6.764270 16 C 4.676546 6.406695 1.303203 8.889420 5.947621 17 C 5.975411 8.007194 2.305106 7.757366 7.291887 18 C 5.188843 7.325045 1.377267 6.860369 6.489284 19 C 8.204556 10.327915 6.484382 1.161955 9.037670 20 C 5.575128 7.814124 2.460772 5.391485 6.785900 21 C 6.483117 8.741900 3.729978 4.830108 7.650654 22 C 7.210682 9.459053 4.874384 3.508066 8.265128 23 C 7.144375 9.338960 5.086785 2.591488 8.099633 24 C 6.326116 8.471289 4.247746 3.511161 7.281119 25 C 5.489971 7.670012 2.867017 4.833461 6.583464 26 C 4.052587 4.377410 4.430648 11.359812 4.677865 27 C 4.432777 4.465469 5.192092 11.536373 4.800262 28 C 5.526311 5.056433 6.541478 12.852862 5.662847 29 C 6.218793 5.539668 7.211680 13.937240 6.347836 30 C 5.954706 5.464545 6.689221 13.801446 6.255254 31 C 4.940247 4.905893 5.362567 12.578079 5.471473 32 H 2.099149 2.149025 6.299698 9.571794 1.081551 33 H 3.231344 2.146615 6.146475 12.253250 3.143435 34 H 3.187575 4.945538 1.946078 8.173036 4.307435 35 H 5.079533 6.140739 3.321553 10.945195 6.141512 36 H 6.842138 8.897619 3.348334 7.711066 8.143257 37 H 6.846233 9.068700 4.070306 5.634066 8.042686 38 H 8.040117 10.272329 5.833908 3.486968 9.063618 39 H 6.593968 8.614453 4.888413 3.493188 7.423690 40 H 5.083995 7.150168 2.517603 5.649186 6.152464 41 H 4.212690 4.502219 4.937283 10.732072 4.582518 42 H 7.168640 6.268577 8.285432 14.940510 7.177300 43 H 6.750391 6.149129 7.447539 14.710357 7.029475 44 H 3.252658 3.966348 4.092028 10.983473 4.115275 45 H 2.499604 4.181590 2.757096 9.226315 3.733249 46 H 5.616742 6.922440 2.988380 9.630108 6.632281 47 H 6.621224 7.907315 3.466608 10.528615 7.723574 48 H 6.082937 6.931981 4.178302 11.320476 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876125 3.915066 2.558298 1.532824 0.000000 16 C 5.438842 2.965327 2.520204 1.502949 2.479451 17 C 7.199331 4.781325 4.814834 3.912039 4.671488 18 C 6.650009 4.379673 4.270403 3.668770 4.344787 19 C 10.339994 8.969257 8.934646 8.918503 9.256080 20 C 7.357543 5.361035 5.284903 4.931627 5.474780 21 C 8.350070 6.404430 6.529808 6.143837 6.764961 22 C 9.225850 7.485404 7.597323 7.341612 7.879004 23 C 9.221972 7.678019 7.633454 7.540953 7.927169 24 C 8.330882 6.832253 6.601534 6.595637 6.864937 25 C 7.356098 5.632146 5.345017 5.233721 5.555896 26 C 3.298951 2.513351 1.523504 2.534425 2.996704 27 C 3.692843 3.577506 2.531400 3.620877 3.664960 28 C 4.364695 4.718064 3.806380 4.768734 4.660623 29 C 4.694482 5.077070 4.349244 5.121833 5.100184 30 C 4.385030 4.390930 3.847891 4.419906 4.641340 31 C 3.694944 3.108596 2.562016 3.122309 3.617980 32 H 3.127292 4.449468 5.211949 6.614540 7.613454 33 H 1.081274 2.862499 3.565360 4.867864 5.896545 34 H 4.319609 2.641005 1.922197 2.495932 3.092948 35 H 4.923269 2.742589 2.168246 1.093959 2.155181 36 H 8.120572 5.739830 5.874180 4.948420 5.670947 37 H 8.597359 6.555527 6.819634 6.309426 7.043485 38 H 10.066383 8.347911 8.559991 8.273920 8.859050 39 H 8.575960 7.290244 6.944072 7.072387 7.207170 40 H 6.800445 5.141219 4.625495 4.606916 4.781942 41 H 3.958448 3.814232 2.720999 3.861317 3.816822 42 H 5.527205 6.124727 5.433032 6.173279 6.065527 43 H 5.046048 5.072062 4.696866 5.094051 5.354545 44 H 2.737170 1.091733 2.187179 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037629 4.212891 2.775799 2.166054 1.092270 47 H 6.835513 4.711342 3.511589 2.172277 1.093154 48 H 5.862116 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719888 3.028170 2.501874 3.717027 1.401721 22 C 5.975392 4.405039 3.772714 2.451637 2.423070 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539160 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484479 3.718940 1.401057 26 C 3.860924 6.241459 5.756236 10.303387 6.767303 27 C 4.871779 7.237147 6.558571 10.544729 7.379529 28 C 6.126220 8.528825 7.911000 11.881647 8.759518 29 C 6.573416 8.982525 8.552616 12.926351 9.551941 30 C 5.866609 8.207760 7.960503 12.739919 9.094977 31 C 4.524248 6.845512 6.606874 11.496173 7.764936 32 H 6.725867 7.877755 6.987803 8.813952 7.070898 33 H 5.727966 7.630223 7.210916 11.262515 8.065104 34 H 2.456059 4.205529 3.190604 7.111628 3.797167 35 H 2.118325 4.257904 4.329101 9.800716 5.699420 36 H 3.490891 1.080445 2.213721 6.603313 2.937509 37 H 4.826296 2.740799 2.728042 4.582950 2.161411 38 H 6.864650 5.070205 4.647975 2.671216 3.407150 39 H 6.181637 5.880390 4.631824 2.673888 3.406765 40 H 3.774268 4.029579 2.682802 4.594297 2.149950 41 H 4.890214 7.137729 6.282739 9.783463 6.917246 42 H 7.638275 10.049652 9.629618 13.945274 10.622948 43 H 6.510044 8.764539 8.659185 13.630698 9.868275 44 H 3.390485 5.145706 5.013302 9.889687 6.133423 45 H 2.544603 3.911673 3.527764 8.134130 4.477006 46 H 2.764364 4.799045 4.188171 8.566989 5.082382 47 H 2.690587 4.481866 4.391373 9.420255 5.574254 48 H 3.434104 5.704701 5.401276 10.236056 6.523413 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411103 1.385688 0.000000 26 C 8.038613 9.082130 9.040803 7.933316 6.720635 27 C 8.709904 9.620539 9.380322 8.159959 7.072462 28 C 10.092795 11.004241 10.740709 9.499030 8.435221 29 C 10.848364 11.859521 11.722819 10.536128 9.391040 30 C 10.325784 11.436408 11.462141 10.369924 9.136567 31 C 8.970677 10.104623 10.190677 9.150096 7.885559 32 H 7.840383 8.285872 8.018266 7.258108 6.753681 33 H 9.088106 10.046875 10.095827 9.184202 8.130585 34 H 5.124177 6.015113 5.859970 4.742172 3.554193 35 H 6.800231 8.070056 8.399887 7.542155 6.167020 36 H 2.929704 4.249390 5.271432 5.282842 4.286896 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395171 2.144104 1.084245 41 H 8.265344 9.061323 8.689752 7.417594 6.431386 42 H 11.926137 12.926471 12.761289 11.554237 10.430773 43 H 11.052197 12.215074 12.324289 11.278335 10.012385 44 H 7.098578 8.256956 8.569974 7.791004 6.554273 45 H 5.418206 6.521691 6.823471 6.103156 4.910147 46 H 6.438664 7.423653 7.301257 6.143080 4.914310 47 H 6.771783 7.924890 8.077519 7.111259 5.801541 48 H 7.828309 8.929716 8.929474 7.816234 6.535099 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645103 6.483824 7.257129 7.265022 33 H 3.118527 3.594313 4.004595 4.031069 3.601437 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295132 8.312992 9.599300 10.021861 9.202091 37 H 8.338157 9.150209 10.519413 11.160769 10.513864 38 H 10.060646 10.644282 12.029949 12.855642 12.386503 39 H 8.159258 8.201704 9.487542 10.617606 10.592924 40 H 5.900313 6.136290 7.476967 8.482148 8.319572 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907411 4.962246 4.031721 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320374 3.653664 4.738855 5.444902 5.226984 47 H 4.006635 4.726720 5.642013 5.964142 5.410569 48 H 2.663786 3.188631 3.929213 4.240282 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113086 4.158739 0.000000 34 H 4.433457 4.937915 4.899509 0.000000 35 H 2.823115 7.116702 4.801455 3.496260 0.000000 36 H 7.842292 8.677276 8.559023 5.246701 5.201355 37 H 9.136186 8.297936 9.273547 5.652446 6.812392 38 H 11.039100 9.040013 10.892975 7.038733 8.940031 39 H 9.449507 7.313803 9.450607 5.027396 8.081426 40 H 7.127276 6.394553 7.532467 2.767079 5.623229 41 H 3.368335 5.285897 4.134747 3.165039 4.518033 42 H 3.389608 8.044771 4.798033 6.928784 6.055453 43 H 2.134963 8.059013 4.132736 6.554556 4.565498 44 H 2.791910 5.150433 2.706502 3.631942 2.574910 45 H 4.098062 4.579258 3.799998 2.544905 3.017899 46 H 4.248058 7.374733 6.209537 2.666761 3.061480 47 H 4.429975 8.567316 6.828808 3.905827 2.517678 48 H 3.069200 7.874702 5.717741 3.760580 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310151 0.000000 38 H 4.711473 2.459582 0.000000 39 H 6.297347 4.956761 4.300710 0.000000 40 H 4.757471 4.296997 4.956641 2.475662 0.000000 41 H 8.214719 8.816734 10.106721 7.357326 5.450490 42 H 11.084971 12.244113 13.927758 11.594656 9.501862 43 H 9.709107 11.156572 13.133684 11.554001 9.237510 44 H 6.037542 7.109368 9.066315 8.305691 6.107492 45 H 4.817821 5.517152 7.341668 6.676223 4.594647 46 H 5.810667 6.875697 8.450146 6.369334 4.032668 47 H 5.372537 6.960218 8.855903 7.529359 5.142464 48 H 6.701198 8.108443 9.920200 8.081983 5.695533 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456336 5.961570 4.511426 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492814 6.401559 6.062540 4.763051 4.394183 47 H 4.895076 6.879766 5.990998 4.921322 4.816773 48 H 3.550840 5.138573 4.553020 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435323648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000026 -0.000016 0.000023 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3142 1657. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3133 1504. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000190 -0.000001251 -0.000000981 2 9 -0.000000016 -0.000000375 -0.000000291 3 9 0.000001146 0.000001347 0.000000496 4 8 0.000000410 0.000000297 -0.000000034 5 7 -0.000000953 0.000000512 0.000000424 6 7 -0.000000625 0.000000449 0.000000793 7 7 -0.000000952 0.000000928 0.000001239 8 7 -0.000000086 -0.000000389 -0.000000397 9 7 -0.000000446 0.000000182 0.000000087 10 6 -0.000001013 0.000000729 0.000001015 11 6 -0.000000832 0.000000219 0.000000992 12 6 -0.000000457 -0.000000517 -0.000000006 13 6 -0.000000036 0.000000622 0.000000046 14 6 0.000000362 -0.000000511 -0.000000373 15 6 0.000000922 -0.000000154 -0.000000452 16 6 0.000000181 -0.000000451 -0.000000450 17 6 -0.000000312 -0.000000903 -0.000000821 18 6 -0.000000010 -0.000000807 -0.000000538 19 6 0.000000215 -0.000000222 0.000000309 20 6 -0.000000064 -0.000000570 -0.000000161 21 6 -0.000000453 -0.000000724 -0.000000576 22 6 -0.000000292 -0.000000676 -0.000000397 23 6 -0.000000464 -0.000000090 0.000000026 24 6 0.000000004 0.000000100 -0.000000020 25 6 0.000000118 -0.000000134 -0.000000151 26 6 0.000000351 0.000000152 0.000000131 27 6 0.000000673 0.000000684 0.000000296 28 6 0.000000492 0.000001044 0.000000649 29 6 0.000000804 0.000000718 0.000000099 30 6 0.000000442 0.000000276 0.000000111 31 6 0.000000075 0.000000251 0.000000084 32 1 -0.000001136 0.000001029 0.000001292 33 1 -0.000000739 0.000000495 0.000000641 34 1 0.000000155 0.000000148 0.000000227 35 1 0.000000094 -0.000000527 -0.000000562 36 1 -0.000000293 -0.000001431 -0.000000909 37 1 -0.000000661 -0.000001041 -0.000000582 38 1 -0.000000667 -0.000000822 -0.000000288 39 1 0.000000346 0.000000368 0.000000199 40 1 0.000000331 0.000000135 -0.000000094 41 1 0.000000669 0.000000945 0.000000409 42 1 0.000000801 0.000000920 0.000000391 43 1 0.000000278 0.000000136 -0.000000029 44 1 -0.000000633 -0.000000242 -0.000000039 45 1 -0.000000629 -0.000000222 0.000000170 46 1 0.000001018 0.000000023 -0.000000507 47 1 0.000000999 -0.000000555 -0.000000904 48 1 0.000001073 -0.000000094 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001431 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000075 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 97 DE= 5.14D-11 DEPred=-2.12D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00274 0.00322 0.00365 0.00767 Eigenvalues --- 0.00980 0.01048 0.01345 0.01432 0.01636 Eigenvalues --- 0.01807 0.01885 0.02032 0.02062 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02213 0.02215 0.02237 0.02243 Eigenvalues --- 0.02262 0.02265 0.02294 0.02299 0.02374 Eigenvalues --- 0.02468 0.02494 0.02723 0.03215 0.04398 Eigenvalues --- 0.04752 0.04875 0.05116 0.05430 0.05541 Eigenvalues --- 0.05625 0.06019 0.06378 0.06586 0.07278 Eigenvalues --- 0.07720 0.08319 0.08497 0.09555 0.12652 Eigenvalues --- 0.15100 0.15524 0.15806 0.15933 0.15982 Eigenvalues --- 0.15997 0.16003 0.16004 0.16010 0.16014 Eigenvalues --- 0.16026 0.16073 0.16187 0.16757 0.18731 Eigenvalues --- 0.19115 0.19363 0.20906 0.21963 0.22135 Eigenvalues --- 0.22281 0.23005 0.23361 0.23623 0.23810 Eigenvalues --- 0.24133 0.24702 0.24795 0.24939 0.25002 Eigenvalues --- 0.25079 0.25246 0.25767 0.26142 0.26994 Eigenvalues --- 0.27707 0.29162 0.29447 0.30518 0.31520 Eigenvalues --- 0.31943 0.33775 0.34133 0.34436 0.34509 Eigenvalues --- 0.34564 0.34609 0.34718 0.34829 0.35352 Eigenvalues --- 0.35424 0.35456 0.35481 0.35498 0.35563 Eigenvalues --- 0.35669 0.35967 0.36099 0.36281 0.37100 Eigenvalues --- 0.39285 0.40527 0.41222 0.42480 0.42589 Eigenvalues --- 0.43112 0.43961 0.45540 0.45861 0.46824 Eigenvalues --- 0.46848 0.46978 0.47071 0.47381 0.47884 Eigenvalues --- 0.48006 0.48197 0.49238 0.52037 0.52666 Eigenvalues --- 0.53241 0.53912 0.54579 0.56293 0.59540 Eigenvalues --- 0.64030 0.67754 1.27088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-8.78066671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28458220D-03 Quartic linear search produced a step of -0.86512. Iteration 1 RMS(Cart)= 0.00004109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 0.00000 2.64640 R40 2.61857 0.00000 -0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 -0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 -0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92669 -0.00000 -0.00000 0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 -0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 -0.00000 0.00000 1.92016 A22 1.92632 0.00000 -0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 -0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 0.00000 1.92535 A27 1.94386 0.00000 -0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 -0.00000 0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 -0.00000 0.00000 1.91142 A31 1.90451 -0.00000 0.00000 -0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 -0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 -0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 -0.00000 0.00000 2.13899 A41 2.16198 -0.00000 -0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 -0.00000 0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 -0.00000 0.00000 2.10841 A44 2.24680 -0.00000 -0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 -0.00000 0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 -0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 -0.00000 0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 0.00000 2.07438 A51 2.10890 0.00000 -0.00000 0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 -0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 0.00000 -0.00000 0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 -0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 -0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 -0.00000 0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 0.00000 2.10059 A63 2.10813 -0.00000 -0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 -0.00000 0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 0.00000 -0.00000 2.09883 A67 2.14069 0.00000 -0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 -0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 -0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 -0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 -0.00000 0.00000 2.12106 A80 2.08008 -0.00000 -0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 0.00000 2.08387 A82 2.05240 0.00000 -0.00000 0.00000 0.00000 2.05240 A83 2.14691 -0.00000 -0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00001 -0.00000 0.00001 3.11795 D3 0.00712 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D4 -3.11005 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 -0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00386 0.00000 0.00000 -0.00000 0.00000 0.00386 D9 3.10637 0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 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-0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 0.00000 -0.00412 D124 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.320676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972141 6.683887 2 9 0 -2.022717 10.800287 2.799959 3 9 0 2.363359 9.401673 -0.057877 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115803 11.188036 5.100697 6 7 0 2.092487 10.915204 5.989031 7 7 0 2.736816 12.567190 4.584379 8 7 0 -0.483742 7.382293 6.488684 9 7 0 3.757606 4.217037 11.984187 10 6 0 3.038569 11.766997 5.638111 11 6 0 1.518610 12.169524 4.271780 12 6 0 -0.113286 10.433298 5.104931 13 6 0 -0.057444 9.194438 4.170708 14 6 0 -1.348430 8.333691 4.370286 15 6 0 -1.349779 7.107166 3.450947 16 6 0 -1.467936 7.888967 5.800948 17 6 0 -2.181500 7.280198 8.044547 18 6 0 -0.860941 7.037299 7.767576 19 6 0 2.977491 4.699681 11.271014 20 6 0 0.126034 6.446912 8.681544 21 6 0 -0.110911 6.377407 10.061343 22 6 0 0.818110 5.803917 10.912878 23 6 0 2.015368 5.291660 10.394973 24 6 0 2.267377 5.364771 9.019363 25 6 0 1.329201 5.937576 8.175651 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172045 9.309956 1.960958 28 6 0 1.278447 9.746382 0.649446 29 6 0 0.303696 10.525244 0.045849 30 6 0 -0.815979 10.874532 0.793110 31 6 0 -0.919921 10.436969 2.102816 32 1 0 3.979978 11.816133 6.168288 33 1 0 0.898771 12.558107 3.475567 34 1 0 0.937439 8.020064 5.322184 35 1 0 -2.212719 8.960732 4.132440 36 1 0 -2.731546 7.071923 8.950876 37 1 0 -1.022425 6.792059 10.479767 38 1 0 0.628984 5.756729 11.979931 39 1 0 3.195417 4.970052 8.619773 40 1 0 1.519397 5.989296 7.109472 41 1 0 1.954079 8.706425 2.404511 42 1 0 0.422938 10.848263 -0.982149 43 1 0 -1.610941 11.481370 0.373716 44 1 0 -0.936749 11.089834 4.817267 45 1 0 -0.268733 10.108206 6.135432 46 1 0 -0.459627 6.501014 3.633324 47 1 0 -2.235847 6.493275 3.632624 48 1 0 -1.352885 7.413210 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643132 4.240033 4.786257 0.000000 5 N 5.428733 3.910761 5.599854 2.830066 0.000000 6 N 5.889405 5.207522 6.239330 3.088712 1.348142 7 N 7.615170 5.381380 5.631208 4.453846 2.190054 8 N 2.554263 5.259071 7.418985 2.777167 4.355311 9 N 9.345455 12.692570 13.184675 9.037290 10.146742 10 C 7.175853 5.882707 6.204429 4.042417 2.078711 11 C 6.595891 4.072108 5.207737 3.765396 1.346356 12 C 4.081852 3.015544 5.818299 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714438 3.809957 5.600357 2.946546 5.045222 16 C 1.736837 4.217760 7.161907 2.937456 4.248518 17 C 1.714133 6.318381 9.529201 4.990239 5.899971 18 C 2.541608 6.339324 8.787724 4.090028 5.314921 19 C 8.186564 11.574897 12.281273 8.002262 9.145351 20 C 3.981020 7.626405 9.492824 4.770566 6.023318 21 C 4.698409 8.714619 10.847433 6.093161 7.018190 22 C 6.072019 9.942508 11.648567 6.981168 7.928355 23 C 6.761970 10.214467 11.237231 6.787209 7.975326 24 C 6.292199 9.307563 9.934891 5.628983 7.112839 25 C 4.977260 7.986199 8.992243 4.490067 6.088367 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908508 2.342898 3.605784 4.790582 4.731318 31 C 5.588270 1.354314 4.064524 3.680152 3.700751 32 H 7.951308 6.957724 6.870822 4.772579 3.120538 33 H 6.798857 3.475841 4.959165 4.242358 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180710 35 H 2.836821 2.279379 6.220423 3.353466 4.120371 36 H 2.449982 7.227511 10.608648 6.054374 6.824101 37 H 4.422725 8.720432 11.371700 6.593304 7.268496 38 H 6.770982 10.804670 12.696554 8.003213 8.778380 39 H 7.117951 9.751452 9.779223 5.816469 7.441238 40 H 4.918266 7.366418 7.982950 3.637315 5.587930 41 H 6.558435 4.511712 2.591184 2.240932 3.759058 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345500 2.553446 4.506269 5.759951 5.464935 44 H 4.159693 2.309263 6.124347 3.357273 2.074354 45 H 3.480436 3.831555 6.766400 2.732966 2.038050 46 H 4.210518 4.649892 5.477959 2.605012 5.157842 47 H 3.467494 4.391937 6.575049 3.931238 5.952275 48 H 4.608116 3.475545 4.880060 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393867 0.000000 9 N 9.142207 11.203759 7.629444 0.000000 10 C 1.320518 1.357098 5.688214 9.888962 0.000000 11 C 2.202635 1.319045 5.642841 11.302051 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463701 13 C 3.299930 4.399371 2.972981 10.018961 4.284464 14 C 4.596135 5.887069 2.477995 10.049375 5.713207 15 C 5.726449 6.913522 3.170736 10.356370 6.764267 16 C 4.676547 6.406695 1.303203 8.889420 5.947622 17 C 5.975398 8.007177 2.305106 7.757364 7.291874 18 C 5.188845 7.325046 1.377267 6.860368 6.489287 19 C 8.204591 10.327958 6.484383 1.161955 9.037715 20 C 5.575141 7.814137 2.460772 5.391484 6.785915 21 C 6.483078 8.741859 3.729972 4.830108 7.650613 22 C 7.210656 9.459027 4.874380 3.508066 8.265103 23 C 7.144405 9.338995 5.086785 2.591488 8.099670 24 C 6.326200 8.471381 4.247751 3.511161 7.281215 25 C 5.490054 7.670098 2.867024 4.833461 6.583555 26 C 4.052579 4.377408 4.430649 11.359819 4.677857 27 C 4.432765 4.465469 5.192093 11.536380 4.800252 28 C 5.526298 5.056431 6.541478 12.852868 5.662834 29 C 6.218782 5.539662 7.211680 13.937247 6.347824 30 C 5.954698 5.464537 6.689222 13.801453 6.255244 31 C 4.940240 4.905886 5.362568 12.578087 5.471465 32 H 2.099149 2.149025 6.299713 9.571853 1.081551 33 H 3.231344 2.146615 6.146484 12.253284 3.143435 34 H 3.187578 4.945550 1.946081 8.173043 4.307443 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842122 8.897597 3.348333 7.711059 8.143240 37 H 6.846146 9.068607 4.070295 5.634067 8.042594 38 H 8.040062 10.272270 5.833902 3.486967 9.063559 39 H 6.594096 8.614594 4.888421 3.493188 7.423838 40 H 5.084132 7.150308 2.517615 5.649187 6.152611 41 H 4.212676 4.502222 4.937284 10.732078 4.582509 42 H 7.168628 6.268570 8.285432 14.940516 7.177287 43 H 6.750383 6.149120 7.447539 14.710365 7.029465 44 H 3.252660 3.966346 4.092031 10.983490 4.115275 45 H 2.499608 4.181590 2.757103 9.226332 3.733251 46 H 5.616735 6.922445 2.988364 9.630084 6.632279 47 H 6.621223 7.907317 3.466599 10.528596 7.723574 48 H 6.082928 6.931980 4.178292 11.320457 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479451 17 C 7.199312 4.781307 4.814827 3.912039 4.671494 18 C 6.650006 4.379667 4.270401 3.668768 4.344783 19 C 10.340027 8.969273 8.934653 8.918502 9.256063 20 C 7.357551 5.361036 5.284904 4.931625 5.474770 21 C 8.350030 6.404396 6.529786 6.143829 6.764960 22 C 9.225824 7.485380 7.597308 7.341605 7.878999 23 C 9.221998 7.678030 7.633459 7.540951 7.927154 24 C 8.330957 6.832299 6.601560 6.595640 6.864912 25 C 7.356171 5.632194 5.345045 5.233725 5.555871 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692849 3.577505 2.531400 3.620878 3.664962 28 C 4.364699 4.718063 3.806380 4.768734 4.660626 29 C 4.694482 5.077069 4.349244 5.121834 5.100189 30 C 4.385027 4.390930 3.847890 4.419906 4.641345 31 C 3.694941 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211946 6.614541 7.613450 33 H 1.081274 2.862498 3.565366 4.867867 5.896553 34 H 4.319621 2.641008 1.922198 2.495931 3.092940 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120548 5.739810 5.874172 4.948421 5.670956 37 H 8.597272 6.555458 6.819593 6.309411 7.043492 38 H 10.066328 8.347868 8.559965 8.273911 8.859050 39 H 8.576078 7.290315 6.944115 7.072395 7.207138 40 H 6.800567 5.141303 4.625549 4.606926 4.781905 41 H 3.958457 3.814231 2.720999 3.861317 3.816823 42 H 5.527206 6.124727 5.433032 6.173280 6.065532 43 H 5.046043 5.072062 4.696866 5.094051 5.354550 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772713 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756234 10.303393 6.767303 27 C 4.871779 7.237143 6.558569 10.544734 7.379528 28 C 6.126220 8.528822 7.910998 11.881652 8.759518 29 C 6.573416 8.982521 8.552614 12.926356 9.551941 30 C 5.866608 8.207754 7.960500 12.739925 9.094977 31 C 4.524247 6.845506 6.606871 11.496179 7.764936 32 H 6.725870 7.877745 6.987809 8.814005 7.070917 33 H 5.727963 7.630201 7.210912 11.262545 8.065111 34 H 2.456059 4.205525 3.190602 7.111634 3.797167 35 H 2.118325 4.257905 4.329101 9.800718 5.699422 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826286 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282738 9.783468 6.917246 42 H 7.638275 10.049648 9.629616 13.945279 10.622947 43 H 6.510042 8.764532 8.659182 13.630704 9.868274 44 H 3.390477 5.145685 5.013294 9.889701 6.133423 45 H 2.544599 3.911653 3.527758 8.134145 4.477008 46 H 2.764361 4.799048 4.188162 8.566965 5.082367 47 H 2.690590 4.481882 4.391373 9.420237 5.574247 48 H 3.434104 5.704708 5.401272 10.236038 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038593 9.082115 9.040807 7.933340 6.720660 27 C 8.709883 9.620523 9.380325 8.159983 7.072486 28 C 10.092775 11.004225 10.740711 9.499052 8.435244 29 C 10.848344 11.859505 11.722823 10.536151 9.391062 30 C 10.325764 11.436393 11.462144 10.369947 9.136589 31 C 8.970657 10.104608 10.190681 9.150119 7.885582 32 H 7.840344 8.285848 8.018310 7.258216 6.753781 33 H 9.088067 10.046849 10.095851 9.184271 8.130651 34 H 5.124157 6.015098 5.859974 4.742198 3.554224 35 H 6.800225 8.070053 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271427 5.282830 4.286884 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061307 8.689755 7.417619 6.431412 42 H 11.926118 12.926456 12.761292 11.554258 10.430794 43 H 11.052178 12.215060 12.324293 11.278357 10.012405 44 H 7.098544 8.256932 8.569984 7.791045 6.554315 45 H 5.418169 6.521666 6.823483 6.103203 4.910198 46 H 6.438658 7.423642 7.301235 6.143046 4.914276 47 H 6.771795 7.924895 8.077504 7.111224 5.801505 48 H 7.828306 8.929708 8.929458 7.816210 6.535076 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645089 6.483807 7.257113 7.265009 33 H 3.118537 3.594329 4.004611 4.031080 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036573 4.993669 5.047798 4.094464 36 H 7.295126 8.312988 9.599297 10.021857 9.202085 37 H 8.338117 9.150171 10.519375 11.160731 10.513826 38 H 10.060620 10.644255 12.029922 12.855616 12.386477 39 H 8.159299 8.201746 9.487582 10.617645 10.592962 40 H 5.900361 6.136338 7.477011 8.482189 8.319613 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907411 4.962247 4.031722 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653672 4.738865 5.444912 5.226994 47 H 4.006636 4.726721 5.642014 5.964144 5.410571 48 H 2.663786 3.188629 3.929213 4.240286 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937922 4.899523 0.000000 35 H 2.823114 7.116705 4.801454 3.496261 0.000000 36 H 7.842285 8.677262 8.558996 5.246696 5.201356 37 H 9.136147 8.297843 9.273463 5.652409 6.812379 38 H 11.039074 9.039952 10.892921 7.038709 8.940025 39 H 9.449546 7.313969 9.450715 5.027438 8.081437 40 H 7.127319 6.394710 7.532577 2.767145 5.623242 41 H 3.368335 5.285883 4.134766 3.165038 4.518033 42 H 3.389608 8.044753 4.798043 6.928784 6.055451 43 H 2.134963 8.059001 4.132735 6.554556 4.565496 44 H 2.791910 5.150434 2.706495 3.631943 2.574910 45 H 4.098063 4.579262 3.799995 2.544908 3.017906 46 H 4.248066 7.374729 6.209550 2.666750 3.061480 47 H 4.429977 8.567315 6.828813 3.905822 2.517677 48 H 3.069207 7.874693 5.717750 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310179 0.000000 38 H 4.711484 2.459584 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816697 10.106694 7.357370 5.450541 42 H 11.084967 12.244076 13.927732 11.594694 9.501901 43 H 9.709101 11.156534 13.133659 11.554038 9.237548 44 H 6.037519 7.109298 9.066273 8.305757 6.107566 45 H 4.817799 5.517076 7.341623 6.676295 4.594735 46 H 5.810672 6.875699 8.450142 6.369291 4.032617 47 H 5.372555 6.960247 8.855919 7.529309 5.142405 48 H 6.701208 8.108445 9.920197 8.081952 5.695500 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492821 6.401570 6.062550 4.763050 4.394180 47 H 4.895077 6.879767 5.991000 4.921320 4.816774 48 H 3.550834 5.138576 4.553029 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433708599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= 0.000005 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000022 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2195. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2195. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1615 1401. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000159 -0.000001194 -0.000000858 2 9 -0.000000068 -0.000000326 -0.000000224 3 9 0.000001014 0.000001386 0.000000608 4 8 0.000000250 0.000000356 0.000000170 5 7 -0.000000713 0.000000247 0.000000629 6 7 -0.000000858 0.000000500 0.000000693 7 7 -0.000000973 0.000000858 0.000001140 8 7 0.000000084 -0.000000401 -0.000000354 9 7 -0.000000284 0.000000131 0.000000159 10 6 -0.000001017 0.000000748 0.000001119 11 6 -0.000000807 0.000000488 0.000000770 12 6 -0.000000457 -0.000000057 0.000000158 13 6 0.000000115 0.000000058 0.000000002 14 6 0.000000328 -0.000000347 -0.000000434 15 6 0.000000880 -0.000000240 -0.000000598 16 6 0.000000136 -0.000000612 -0.000000484 17 6 -0.000000205 -0.000001076 -0.000000721 18 6 -0.000000092 -0.000000680 -0.000000551 19 6 -0.000000007 -0.000000161 0.000000277 20 6 -0.000000159 -0.000000500 -0.000000309 21 6 -0.000000478 -0.000000827 -0.000000448 22 6 -0.000000610 -0.000000553 -0.000000251 23 6 -0.000000241 -0.000000165 -0.000000088 24 6 0.000000128 0.000000091 -0.000000125 25 6 0.000000117 0.000000007 -0.000000162 26 6 0.000000314 0.000000299 0.000000107 27 6 0.000000578 0.000000736 0.000000308 28 6 0.000000789 0.000000944 0.000000379 29 6 0.000000665 0.000000758 0.000000279 30 6 0.000000393 0.000000311 0.000000055 31 6 0.000000222 0.000000092 -0.000000026 32 1 -0.000001146 0.000000995 0.000001315 33 1 -0.000000754 0.000000458 0.000000676 34 1 0.000000197 0.000000214 0.000000060 35 1 0.000000185 -0.000000544 -0.000000523 36 1 -0.000000380 -0.000001394 -0.000000923 37 1 -0.000000663 -0.000001132 -0.000000568 38 1 -0.000000701 -0.000000852 -0.000000285 39 1 0.000000369 0.000000403 0.000000167 40 1 0.000000376 0.000000125 -0.000000075 41 1 0.000000665 0.000000910 0.000000410 42 1 0.000000818 0.000000932 0.000000346 43 1 0.000000309 0.000000137 -0.000000040 44 1 -0.000000618 -0.000000279 0.000000061 45 1 -0.000000638 -0.000000291 0.000000075 46 1 0.000001023 0.000000030 -0.000000479 47 1 0.000001030 -0.000000513 -0.000000880 48 1 0.000001042 -0.000000071 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 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 0.000000258 RMS 0.000000033 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 98 DE= -4.68D-11 DEPred=-3.32D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00203 0.00239 0.00322 0.00347 0.00769 Eigenvalues --- 0.00975 0.01077 0.01344 0.01454 0.01636 Eigenvalues --- 0.01807 0.01886 0.02036 0.02061 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02205 0.02212 0.02215 0.02237 0.02244 Eigenvalues --- 0.02261 0.02266 0.02292 0.02301 0.02376 Eigenvalues --- 0.02464 0.02494 0.02721 0.03214 0.04393 Eigenvalues --- 0.04765 0.04795 0.05122 0.05442 0.05546 Eigenvalues --- 0.05626 0.06021 0.06396 0.06628 0.07315 Eigenvalues --- 0.07751 0.08342 0.08491 0.09558 0.12668 Eigenvalues --- 0.15239 0.15543 0.15822 0.15932 0.15992 Eigenvalues --- 0.15999 0.16003 0.16004 0.16012 0.16017 Eigenvalues --- 0.16030 0.16072 0.16206 0.16829 0.18761 Eigenvalues --- 0.19116 0.19394 0.20827 0.21951 0.22125 Eigenvalues --- 0.22255 0.23003 0.23391 0.23653 0.23824 Eigenvalues --- 0.24130 0.24711 0.24791 0.24943 0.25001 Eigenvalues --- 0.25084 0.25251 0.25792 0.26176 0.27108 Eigenvalues --- 0.27804 0.29167 0.29508 0.30541 0.31515 Eigenvalues --- 0.32065 0.33802 0.34147 0.34451 0.34517 Eigenvalues --- 0.34582 0.34682 0.34718 0.34832 0.35351 Eigenvalues --- 0.35424 0.35455 0.35488 0.35497 0.35562 Eigenvalues --- 0.35670 0.35968 0.36107 0.36283 0.37154 Eigenvalues --- 0.39261 0.40607 0.41424 0.42541 0.42645 Eigenvalues --- 0.43112 0.43993 0.45540 0.45924 0.46726 Eigenvalues --- 0.46840 0.46975 0.47098 0.47383 0.47907 Eigenvalues --- 0.48026 0.48206 0.49329 0.52046 0.52733 Eigenvalues --- 0.53291 0.53937 0.54584 0.56305 0.59579 Eigenvalues --- 0.64082 0.67828 1.27145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.56077917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59901 0.40099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 -0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 -0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 -0.00000 0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R48 2.62806 0.00000 -0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.243430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961293 7.972137 6.683886 2 9 0 -2.022715 10.800291 2.799960 3 9 0 2.363354 9.401666 -0.057879 4 8 0 1.083667 8.433644 4.451398 5 7 0 1.115809 11.188030 5.100697 6 7 0 2.092490 10.915196 5.989034 7 7 0 2.736830 12.567176 4.584380 8 7 0 -0.483744 7.382297 6.488686 9 7 0 3.757613 4.217051 11.984187 10 6 0 3.038576 11.766984 5.638115 11 6 0 1.518623 12.169514 4.271779 12 6 0 -0.113283 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348434 8.333694 4.370287 15 6 0 -1.349790 7.107171 3.450946 16 6 0 -1.467938 7.888969 5.800949 17 6 0 -2.181503 7.280194 8.044546 18 6 0 -0.860943 7.037299 7.767577 19 6 0 2.977496 4.699692 11.271014 20 6 0 0.126034 6.446915 8.681544 21 6 0 -0.110923 6.377384 10.061340 22 6 0 0.818100 5.803897 10.912875 23 6 0 2.015371 5.291668 10.394973 24 6 0 2.267392 5.364804 9.019366 25 6 0 1.329213 5.937606 8.175655 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172042 9.309952 1.960956 28 6 0 1.278443 9.746377 0.649444 29 6 0 0.303694 10.525242 0.045848 30 6 0 -0.815980 10.874533 0.793110 31 6 0 -0.919921 10.436970 2.102816 32 1 0 3.979984 11.816117 6.168294 33 1 0 0.898788 12.558098 3.475563 34 1 0 0.937435 8.020063 5.322184 35 1 0 -2.212721 8.960739 4.132444 36 1 0 -2.731549 7.071918 8.950874 37 1 0 -1.022449 6.792013 10.479763 38 1 0 0.628965 5.756689 11.979926 39 1 0 3.195442 4.970107 8.619779 40 1 0 1.519418 5.989345 7.109478 41 1 0 1.954075 8.706419 2.404509 42 1 0 0.422936 10.848260 -0.982151 43 1 0 -1.610940 11.481372 0.373717 44 1 0 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6.318384 9.529200 4.990239 5.899974 18 C 2.541608 6.339325 8.787723 4.090027 5.314919 19 C 8.186565 11.574895 12.281269 8.002259 9.145339 20 C 3.981020 7.626404 9.492822 4.770565 6.023313 21 C 4.698408 8.714626 10.847439 6.093168 7.018203 22 C 6.072019 9.942514 11.648571 6.981173 7.928362 23 C 6.761971 10.214465 11.237228 6.787206 7.975315 24 C 6.292201 9.307554 9.934880 5.628971 7.112811 25 C 4.977261 7.986190 8.992232 4.490054 6.088338 26 C 5.254874 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585366 4.078370 1.340210 4.026917 4.681716 29 C 7.825729 3.615655 2.348484 4.938827 5.162394 30 C 6.908511 2.342898 3.605784 4.790581 4.731321 31 C 5.588274 1.354314 4.064524 3.680152 3.700754 32 H 7.951311 6.957728 6.870830 4.772579 3.120538 33 H 6.798868 3.475846 4.959157 4.242353 2.136643 34 H 4.129965 4.780562 5.734732 0.975039 3.180706 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227514 10.608647 6.054375 6.824105 37 H 4.422724 8.720447 11.371713 6.593319 7.268525 38 H 6.770982 10.804680 12.696563 8.003222 8.778398 39 H 7.117953 9.751437 9.779204 5.816449 7.441195 40 H 4.918268 7.366401 7.982930 3.637289 5.587883 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345504 2.553446 4.506269 5.759951 5.464938 44 H 4.159704 2.309262 6.124345 3.357273 2.074354 45 H 3.480442 3.831554 6.766400 2.732967 2.038050 46 H 4.210515 4.649888 5.477955 2.605013 5.157842 47 H 3.467486 4.391935 6.575050 3.931239 5.952275 48 H 4.608111 3.475540 4.880062 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400910 6.393860 0.000000 9 N 9.142190 11.203737 7.629445 0.000000 10 C 1.320518 1.357098 5.688207 9.888940 0.000000 11 C 2.202635 1.319046 5.642836 11.302034 2.083065 12 C 2.424727 3.598270 3.370554 10.047375 3.463701 13 C 3.299931 4.399371 2.972980 10.018958 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913522 3.170740 10.356377 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975398 8.007179 2.305106 7.757365 7.291874 18 C 5.188840 7.325042 1.377267 6.860369 6.489282 19 C 8.204575 10.327938 6.484383 1.161955 9.037693 20 C 5.575132 7.814128 2.460772 5.391485 6.785905 21 C 6.483089 8.741871 3.729974 4.830108 7.650625 22 C 7.210663 9.459033 4.874381 3.508066 8.265108 23 C 7.144390 9.338977 5.086785 2.591488 8.099652 24 C 6.326164 8.471342 4.247749 3.511162 7.281174 25 C 5.490018 7.670061 2.867021 4.833462 6.583515 26 C 4.052582 4.377410 4.430648 11.359816 4.677861 27 C 4.432770 4.465470 5.192092 11.536376 4.800256 28 C 5.526303 5.056433 6.541477 12.852864 5.662840 29 C 6.218787 5.539667 7.211679 13.937243 6.347830 30 C 5.954702 5.464542 6.689221 13.801450 6.255250 31 C 4.940244 4.905891 5.362567 12.578084 5.471470 32 H 2.099149 2.149025 6.299705 9.571826 1.081551 33 H 3.231344 2.146615 6.146480 12.253270 3.143435 34 H 3.187576 4.945544 1.946079 8.173040 4.307438 35 H 5.079535 6.140740 3.321553 10.945197 6.141513 36 H 6.842122 8.897600 3.348333 7.711062 8.143240 37 H 6.846176 9.068639 4.070299 5.634067 8.042625 38 H 8.040080 10.272289 5.833904 3.486967 9.063578 39 H 6.594044 8.614536 4.888418 3.493189 7.423777 40 H 5.084075 7.150250 2.517610 5.649188 6.152550 41 H 4.212681 4.502220 4.937283 10.732073 4.582512 42 H 7.168634 6.268575 8.285431 14.940512 7.177294 43 H 6.750388 6.149126 7.447539 14.710361 7.029471 44 H 3.252660 3.966346 4.092031 10.983486 4.115275 45 H 2.499607 4.181590 2.757101 9.226328 3.733250 46 H 5.616737 6.922443 2.988370 9.630093 6.632280 47 H 6.621223 7.907317 3.466602 10.528603 7.723574 48 H 6.082932 6.931982 4.178296 11.320464 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479451 17 C 7.199316 4.781312 4.814829 3.912039 4.671493 18 C 6.650005 4.379668 4.270401 3.668769 4.344784 19 C 10.340012 8.969267 8.934650 8.918502 9.256069 20 C 7.357545 5.361035 5.284903 4.931626 5.474774 21 C 8.350043 6.404409 6.529794 6.143832 6.764960 22 C 9.225831 7.485389 7.597313 7.341608 7.879000 23 C 9.221986 7.678026 7.633457 7.540951 7.927160 24 C 8.330925 6.832281 6.601549 6.595638 6.864921 25 C 7.356140 5.632175 5.345033 5.233723 5.555881 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660626 29 C 4.694483 5.077069 4.349244 5.121834 5.100187 30 C 4.385030 4.390930 3.847890 4.419906 4.641343 31 C 3.694944 3.108595 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565364 4.867866 5.896551 34 H 4.319615 2.641007 1.922198 2.495931 3.092944 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120553 5.739815 5.874174 4.948421 5.670953 37 H 8.597303 6.555484 6.819608 6.309417 7.043489 38 H 10.066347 8.347885 8.559975 8.273915 8.859050 39 H 8.576030 7.290287 6.944097 7.072391 7.207150 40 H 6.800517 5.141270 4.625527 4.606921 4.781919 41 H 3.958453 3.814231 2.720998 3.861318 3.816824 42 H 5.527207 6.124726 5.433032 6.173280 6.065530 43 H 5.046048 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187177 2.822341 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037634 4.212890 2.775800 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429535 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760965 2.484479 3.718941 1.401057 26 C 3.860923 6.241454 5.756234 10.303390 6.767302 27 C 4.871779 7.237144 6.558569 10.544731 7.379527 28 C 6.126220 8.528823 7.910998 11.881648 8.759516 29 C 6.573416 8.982522 8.552614 12.926353 9.551940 30 C 5.866608 8.207756 7.960501 12.739922 9.094976 31 C 4.524247 6.845508 6.606871 11.496177 7.764935 32 H 6.725867 7.877743 6.987802 8.813980 7.070904 33 H 5.727964 7.630207 7.210912 11.262532 8.065106 34 H 2.456059 4.205525 3.190601 7.111631 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937507 37 H 4.826290 2.740805 2.728040 4.582952 2.161410 38 H 6.864647 5.070208 4.647975 2.671216 3.407150 39 H 6.181641 5.880386 4.631824 2.673887 3.406765 40 H 3.774271 4.029574 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783464 6.917244 42 H 7.638275 10.049649 9.629616 13.945276 10.622946 43 H 6.510042 8.764534 8.659182 13.630702 9.868274 44 H 3.390481 5.145693 5.013298 9.889698 6.133424 45 H 2.544600 3.911658 3.527759 8.134141 4.477007 46 H 2.764363 4.799048 4.188166 8.566974 5.082373 47 H 2.690589 4.481877 4.391373 9.420244 5.574249 48 H 3.434104 5.704706 5.401274 10.236045 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038600 9.082120 9.040804 7.933329 6.720649 27 C 8.709890 9.620527 9.380322 8.159971 7.072475 28 C 10.092781 11.004230 10.740708 9.499041 8.435233 29 C 10.848351 11.859510 11.722820 10.536140 9.391051 30 C 10.325771 11.436398 11.462142 10.369937 9.136579 31 C 8.970665 10.104614 10.190679 9.150109 7.885572 32 H 7.840353 8.285852 8.018288 7.258169 6.753737 33 H 9.088080 10.046857 10.095840 9.184242 8.130623 34 H 5.124164 6.015102 5.859972 4.742187 3.554210 35 H 6.800228 8.070054 8.399888 7.542159 6.167024 36 H 2.929709 4.249392 5.271429 5.282834 4.286889 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265330 9.061311 8.689752 7.417607 6.431399 42 H 11.926124 12.926461 12.761289 11.554248 10.430784 43 H 11.052185 12.215065 12.324290 11.278347 10.012396 44 H 7.098559 8.256943 8.569981 7.791030 6.554299 45 H 5.418183 6.521676 6.823480 6.103186 4.910179 46 H 6.438660 7.423646 7.301243 6.143059 4.914289 47 H 6.771791 7.924893 8.077509 7.111237 5.801519 48 H 7.828307 8.929711 8.929464 7.816219 6.535084 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483814 7.257121 7.265016 33 H 3.118534 3.594323 4.004605 4.031078 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047800 4.094465 36 H 7.295127 8.312988 9.599297 10.021858 9.202087 37 H 8.338132 9.150184 10.519388 11.160745 10.513841 38 H 10.060629 10.644264 12.029931 12.855625 12.386486 39 H 8.159282 8.201727 9.487564 10.617628 10.592946 40 H 5.900341 6.136317 7.476991 8.482171 8.319595 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320378 3.653669 4.738861 5.444907 5.226989 47 H 4.006636 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188631 3.929214 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937918 4.899517 0.000000 35 H 2.823115 7.116703 4.801455 3.496261 0.000000 36 H 7.842287 8.677260 8.559004 5.246696 5.201356 37 H 9.136162 8.297874 9.273494 5.652422 6.812384 38 H 11.039084 9.039970 10.892940 7.038717 8.940027 39 H 9.449530 7.313900 9.450671 5.027421 8.081433 40 H 7.127301 6.394645 7.532532 2.767118 5.623236 41 H 3.368335 5.285888 4.134758 3.165038 4.518034 42 H 3.389608 8.044762 4.798041 6.928784 6.055452 43 H 2.134963 8.059008 4.132738 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544909 3.017902 46 H 4.248062 7.374730 6.209545 2.666755 3.061480 47 H 4.429976 8.567315 6.828812 3.905824 2.517678 48 H 3.069204 7.874697 5.717748 3.760574 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310167 0.000000 38 H 4.711479 2.459584 0.000000 39 H 6.297338 4.956762 4.300709 0.000000 40 H 4.757460 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816709 10.106702 7.357350 5.450519 42 H 11.084968 12.244090 13.927741 11.594677 9.501884 43 H 9.709103 11.156549 13.133669 11.554022 9.237532 44 H 6.037527 7.109327 9.066291 8.305732 6.107537 45 H 4.817804 5.517105 7.341641 6.676269 4.594701 46 H 5.810672 6.875698 8.450143 6.369308 4.032637 47 H 5.372550 6.960236 8.855913 7.529328 5.142427 48 H 6.701205 8.108444 9.920198 8.081964 5.695512 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492819 6.401565 6.062545 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921321 4.816773 48 H 3.550838 5.138575 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435565111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000009 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2442 2196. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000097 -0.000001159 -0.000000855 2 9 -0.000000054 -0.000000328 -0.000000244 3 9 0.000001037 0.000001380 0.000000593 4 8 0.000000266 0.000000363 0.000000157 5 7 -0.000000708 0.000000275 0.000000516 6 7 -0.000000823 0.000000433 0.000000798 7 7 -0.000001017 0.000000796 0.000001147 8 7 0.000000117 -0.000000399 -0.000000357 9 7 -0.000000241 0.000000103 0.000000200 10 6 -0.000001009 0.000000821 0.000001049 11 6 -0.000000789 0.000000570 0.000000804 12 6 -0.000000497 -0.000000101 0.000000163 13 6 0.000000103 0.000000052 0.000000000 14 6 0.000000298 -0.000000377 -0.000000413 15 6 0.000000883 -0.000000201 -0.000000591 16 6 0.000000082 -0.000000545 -0.000000534 17 6 -0.000000273 -0.000001100 -0.000000769 18 6 -0.000000093 -0.000000688 -0.000000472 19 6 -0.000000261 -0.000000005 0.000000044 20 6 -0.000000118 -0.000000526 -0.000000322 21 6 -0.000000446 -0.000000772 -0.000000412 22 6 -0.000000420 -0.000000643 -0.000000275 23 6 -0.000000190 -0.000000194 -0.000000066 24 6 0.000000100 0.000000072 0.000000043 25 6 0.000000149 -0.000000098 -0.000000120 26 6 0.000000303 0.000000311 0.000000078 27 6 0.000000591 0.000000742 0.000000301 28 6 0.000000758 0.000000957 0.000000408 29 6 0.000000667 0.000000756 0.000000272 30 6 0.000000391 0.000000311 0.000000068 31 6 0.000000215 0.000000102 -0.000000032 32 1 -0.000001159 0.000000980 0.000001313 33 1 -0.000000739 0.000000441 0.000000702 34 1 0.000000176 0.000000201 0.000000079 35 1 0.000000191 -0.000000573 -0.000000534 36 1 -0.000000377 -0.000001410 -0.000000921 37 1 -0.000000655 -0.000001100 -0.000000559 38 1 -0.000000699 -0.000000819 -0.000000316 39 1 0.000000307 0.000000404 0.000000174 40 1 0.000000364 0.000000116 -0.000000082 41 1 0.000000660 0.000000914 0.000000405 42 1 0.000000816 0.000000931 0.000000346 43 1 0.000000310 0.000000133 -0.000000040 44 1 -0.000000618 -0.000000288 0.000000065 45 1 -0.000000629 -0.000000270 0.000000098 46 1 0.000001039 0.000000014 -0.000000470 47 1 0.000001041 -0.000000506 -0.000000889 48 1 0.000001048 -0.000000078 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001410 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 0.000000056 RMS 0.000000014 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 99 DE= -1.96D-11 DEPred=-1.24D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00258 0.00321 0.00356 0.00769 Eigenvalues --- 0.00980 0.01057 0.01348 0.01438 0.01637 Eigenvalues --- 0.01807 0.01885 0.02033 0.02062 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02194 Eigenvalues --- 0.02205 0.02213 0.02215 0.02237 0.02243 Eigenvalues --- 0.02262 0.02265 0.02294 0.02299 0.02375 Eigenvalues --- 0.02470 0.02494 0.02721 0.03215 0.04402 Eigenvalues --- 0.04757 0.04857 0.05115 0.05429 0.05541 Eigenvalues --- 0.05625 0.06020 0.06376 0.06599 0.07289 Eigenvalues --- 0.07733 0.08327 0.08494 0.09560 0.12657 Eigenvalues --- 0.15105 0.15533 0.15809 0.15932 0.15986 Eigenvalues --- 0.15997 0.16003 0.16004 0.16010 0.16015 Eigenvalues --- 0.16027 0.16075 0.16184 0.16758 0.18714 Eigenvalues --- 0.19113 0.19384 0.20900 0.21959 0.22144 Eigenvalues --- 0.22269 0.23005 0.23371 0.23634 0.23815 Eigenvalues --- 0.24131 0.24705 0.24801 0.24945 0.25003 Eigenvalues --- 0.25084 0.25244 0.25779 0.26163 0.27076 Eigenvalues --- 0.27727 0.29169 0.29461 0.30533 0.31536 Eigenvalues --- 0.31985 0.33790 0.34150 0.34434 0.34510 Eigenvalues --- 0.34575 0.34633 0.34721 0.34829 0.35351 Eigenvalues --- 0.35424 0.35455 0.35485 0.35497 0.35567 Eigenvalues --- 0.35669 0.35968 0.36106 0.36282 0.37114 Eigenvalues --- 0.39262 0.40530 0.41308 0.42561 0.42587 Eigenvalues --- 0.43142 0.43964 0.45539 0.45904 0.46784 Eigenvalues --- 0.46855 0.46997 0.47064 0.47376 0.47886 Eigenvalues --- 0.47989 0.48197 0.49260 0.52040 0.52734 Eigenvalues --- 0.53245 0.53926 0.54585 0.56298 0.59539 Eigenvalues --- 0.64033 0.67787 1.27142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.71456578D-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= 2.27739678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 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0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 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-0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 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 0.000014 0.000004 NO Predicted change in Energy=-2.177932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972141 6.683887 2 9 0 -2.022717 10.800286 2.799957 3 9 0 2.363360 9.401673 -0.057876 4 8 0 1.083669 8.433646 4.451400 5 7 0 1.115803 11.188034 5.100698 6 7 0 2.092486 10.915202 5.989033 7 7 0 2.736818 12.567187 4.584382 8 7 0 -0.483743 7.382293 6.488684 9 7 0 3.757608 4.217040 11.984185 10 6 0 3.038569 11.766994 5.638115 11 6 0 1.518613 12.169521 4.271782 12 6 0 -0.113286 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333691 4.370285 15 6 0 -1.349782 7.107167 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181500 7.280200 8.044547 18 6 0 -0.860941 7.037300 7.767576 19 6 0 2.977493 4.699683 11.271013 20 6 0 0.126035 6.446914 8.681544 21 6 0 -0.110911 6.377405 10.061343 22 6 0 0.818110 5.803915 10.912877 23 6 0 2.015369 5.291662 10.394972 24 6 0 2.267380 5.364776 9.019362 25 6 0 1.329202 5.937581 8.175651 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172045 9.309956 1.960958 28 6 0 1.278447 9.746382 0.649447 29 6 0 0.303697 10.525244 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436968 2.102815 32 1 0 3.979977 11.816129 6.168293 33 1 0 0.898775 12.558104 3.475567 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960733 4.132440 36 1 0 -2.731545 7.071926 8.950877 37 1 0 -1.022427 6.792054 10.479767 38 1 0 0.628984 5.756724 11.979930 39 1 0 3.195421 4.970059 8.619773 40 1 0 1.519399 5.989303 7.109472 41 1 0 1.954079 8.706424 2.404512 42 1 0 0.422939 10.848263 -0.982149 43 1 0 -1.610940 11.481369 0.373715 44 1 0 -0.936749 11.089835 4.817265 45 1 0 -0.268735 10.108205 6.135431 46 1 0 -0.459630 6.501014 3.633321 47 1 0 -2.235850 6.493275 3.632624 48 1 0 -1.352889 7.413211 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786256 0.000000 5 N 5.428732 3.910762 5.599854 2.830066 0.000000 6 N 5.889403 5.207524 6.239331 3.088713 1.348142 7 N 7.615168 5.381383 5.631208 4.453846 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355309 9 N 9.345455 12.692570 13.184673 9.037288 10.146738 10 C 7.175851 5.882710 6.204431 4.042417 2.078711 11 C 6.595890 4.072111 5.207736 3.765395 1.346356 12 C 4.081852 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714438 3.809955 5.600358 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318381 9.529201 4.990238 5.899968 18 C 2.541608 6.339324 8.787723 4.090027 5.314918 19 C 8.186565 11.574897 12.281270 8.002261 9.145347 20 C 3.981020 7.626404 9.492823 4.770565 6.023315 21 C 4.698409 8.714620 10.847433 6.093161 7.018189 22 C 6.072019 9.942509 11.648566 6.981167 7.928353 23 C 6.761971 10.214466 11.237229 6.787207 7.975322 24 C 6.292200 9.307561 9.934888 5.628980 7.112833 25 C 4.977260 7.986197 8.992240 4.490064 6.088361 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681714 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908509 2.342898 3.605784 4.790581 4.731319 31 C 5.588271 1.354314 4.064524 3.680152 3.700753 32 H 7.951305 6.957726 6.870824 4.772580 3.120538 33 H 6.798858 3.475844 4.959162 4.242357 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180709 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227511 10.608647 6.054373 6.824098 37 H 4.422724 8.720434 11.371701 6.593305 7.268497 38 H 6.770982 10.804672 12.696554 8.003213 8.778380 39 H 7.117951 9.751449 9.779218 5.816465 7.441230 40 H 4.918266 7.366415 7.982946 3.637310 5.587922 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131601 43 H 7.345501 2.553446 4.506269 5.759951 5.464937 44 H 4.159694 2.309263 6.124345 3.357273 2.074354 45 H 3.480434 3.831555 6.766400 2.732967 2.038050 46 H 4.210519 4.649890 5.477959 2.605013 5.157843 47 H 3.467494 4.391936 6.575052 3.931239 5.952275 48 H 4.608115 3.475542 4.880063 3.343431 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400915 6.393865 0.000000 9 N 9.142202 11.203752 7.629444 0.000000 10 C 1.320518 1.357098 5.688212 9.888955 0.000000 11 C 2.202635 1.319045 5.642840 11.302046 2.083065 12 C 2.424727 3.598270 3.370555 10.047379 3.463701 13 C 3.299931 4.399372 2.972981 10.018960 4.284464 14 C 4.596135 5.887070 2.477995 10.049375 5.713207 15 C 5.726450 6.913523 3.170737 10.356372 6.764268 16 C 4.676546 6.406694 1.303203 8.889421 5.947621 17 C 5.975394 8.007174 2.305106 7.757364 7.291869 18 C 5.188841 7.325043 1.377267 6.860369 6.489283 19 C 8.204586 10.327951 6.484383 1.161955 9.037708 20 C 5.575136 7.814133 2.460772 5.391485 6.785910 21 C 6.483075 8.741857 3.729972 4.830108 7.650611 22 C 7.210653 9.459024 4.874380 3.508066 8.265099 23 C 7.144399 9.338989 5.086785 2.591488 8.099664 24 C 6.326192 8.471372 4.247750 3.511162 7.281206 25 C 5.490046 7.670089 2.867023 4.833461 6.583546 26 C 4.052580 4.377410 4.430649 11.359818 4.677859 27 C 4.432766 4.465470 5.192092 11.536378 4.800253 28 C 5.526299 5.056432 6.541477 12.852866 5.662836 29 C 6.218783 5.539664 7.211680 13.937245 6.347826 30 C 5.954700 5.464540 6.689221 13.801452 6.255246 31 C 4.940242 4.905889 5.362568 12.578086 5.471467 32 H 2.099149 2.149025 6.299710 9.571845 1.081551 33 H 3.231344 2.146615 6.146483 12.253280 3.143435 34 H 3.187578 4.945549 1.946080 8.173042 4.307442 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842117 8.897593 3.348333 7.711060 8.143234 37 H 6.846146 9.068608 4.070295 5.634068 8.042593 38 H 8.040061 10.272268 5.833902 3.486967 9.063557 39 H 6.594087 8.614583 4.888421 3.493188 7.423827 40 H 5.084122 7.150297 2.517614 5.649188 6.152600 41 H 4.212677 4.502222 4.937283 10.732075 4.582510 42 H 7.168630 6.268572 8.285431 14.940514 7.177289 43 H 6.750385 6.149123 7.447539 14.710364 7.029468 44 H 3.252660 3.966346 4.092031 10.983489 4.115275 45 H 2.499608 4.181590 2.757103 9.226332 3.733251 46 H 5.616737 6.922445 2.988366 9.630087 6.632280 47 H 6.621223 7.907318 3.466599 10.528597 7.723574 48 H 6.082930 6.931982 4.178293 11.320459 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479451 17 C 7.199310 4.781305 4.814826 3.912039 4.671496 18 C 6.650004 4.379666 4.270400 3.668768 4.344784 19 C 10.340022 8.969271 8.934652 8.918502 9.256065 20 C 7.357548 5.361035 5.284903 4.931625 5.474772 21 C 8.350029 6.404397 6.529787 6.143830 6.764961 22 C 9.225822 7.485381 7.597308 7.341606 7.879000 23 C 9.221994 7.678029 7.633458 7.540951 7.927156 24 C 8.330950 6.832295 6.601558 6.595640 6.864914 25 C 7.356164 5.632190 5.345042 5.233725 5.555873 26 C 3.298954 2.513351 1.523503 2.534425 2.996707 27 C 3.692849 3.577505 2.531399 3.620878 3.664964 28 C 4.364699 4.718062 3.806380 4.768735 4.660627 29 C 4.694483 5.077069 4.349244 5.121834 5.100189 30 C 4.385029 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867867 5.896553 34 H 4.319619 2.641007 1.922198 2.495931 3.092942 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120545 5.739808 5.874171 4.948421 5.670957 37 H 8.597274 6.555460 6.819594 6.309412 7.043492 38 H 10.066328 8.347869 8.559966 8.273912 8.859051 39 H 8.576069 7.290311 6.944112 7.072394 7.207140 40 H 6.800558 5.141298 4.625545 4.606925 4.781907 41 H 3.958455 3.814230 2.720998 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065532 43 H 5.046045 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881650 8.759516 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845505 6.606870 11.496178 7.764935 32 H 6.725868 7.877740 6.987804 8.813997 7.070911 33 H 5.727963 7.630200 7.210910 11.262541 8.065108 34 H 2.456059 4.205524 3.190601 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740808 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783466 6.917244 42 H 7.638275 10.049648 9.629615 13.945278 10.622947 43 H 6.510042 8.764532 8.659182 13.630703 9.868274 44 H 3.390478 5.145685 5.013294 9.889701 6.133422 45 H 2.544599 3.911651 3.527757 8.134145 4.477007 46 H 2.764362 4.799050 4.188164 8.566968 5.082370 47 H 2.690590 4.481882 4.391374 9.420239 5.574248 48 H 3.434104 5.704709 5.401273 10.236040 6.523405 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038593 9.082115 9.040805 7.933337 6.720658 27 C 8.709883 9.620522 9.380324 8.159980 7.072483 28 C 10.092775 11.004224 10.740709 9.499049 8.435241 29 C 10.848344 11.859505 11.722821 10.536148 9.391059 30 C 10.325765 11.436394 11.462143 10.369944 9.136586 31 C 8.970658 10.104608 10.190680 9.150117 7.885580 32 H 7.840340 8.285843 8.018302 7.258205 6.753771 33 H 9.088066 10.046848 10.095847 9.184265 8.130645 34 H 5.124157 6.015097 5.859973 4.742196 3.554221 35 H 6.800226 8.070053 8.399888 7.542162 6.167027 36 H 2.929712 4.249393 5.271427 5.282830 4.286885 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061306 8.689753 7.417615 6.431408 42 H 11.926118 12.926456 12.761290 11.554256 10.430792 43 H 11.052179 12.215060 12.324292 11.278354 10.012403 44 H 7.098546 8.256934 8.569983 7.791043 6.554312 45 H 5.418170 6.521667 6.823482 6.103201 4.910195 46 H 6.438660 7.423645 7.301238 6.143049 4.914279 47 H 6.771795 7.924896 8.077505 7.111226 5.801508 48 H 7.828307 8.929710 8.929460 7.816212 6.535078 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645091 6.483809 7.257116 7.265012 33 H 3.118537 3.594327 4.004609 4.031080 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312988 9.599297 10.021857 9.202085 37 H 8.338118 9.150172 10.519376 11.160732 10.513828 38 H 10.060621 10.644255 12.029922 12.855616 12.386478 39 H 8.159296 8.201742 9.487578 10.617641 10.592959 40 H 5.900357 6.136334 7.477007 8.482185 8.319609 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653672 4.738864 5.444910 5.226992 47 H 4.006636 4.726723 5.642015 5.964145 5.410572 48 H 2.663787 3.188631 3.929215 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937921 4.899521 0.000000 35 H 2.823114 7.116704 4.801454 3.496261 0.000000 36 H 7.842285 8.677255 8.558995 5.246695 5.201356 37 H 9.136149 8.297842 9.273465 5.652409 6.812380 38 H 11.039075 9.039949 10.892922 7.038709 8.940025 39 H 9.449543 7.313956 9.450707 5.027435 8.081437 40 H 7.127315 6.394698 7.532569 2.767140 5.623240 41 H 3.368335 5.285885 4.134763 3.165038 4.518034 42 H 3.389608 8.044756 4.798043 6.928784 6.055452 43 H 2.134963 8.059004 4.132737 6.554556 4.565496 44 H 2.791909 5.150434 2.706495 3.631943 2.574910 45 H 4.098063 4.579262 3.799995 2.544909 3.017904 46 H 4.248064 7.374730 6.209549 2.666752 3.061480 47 H 4.429977 8.567316 6.828813 3.905822 2.517677 48 H 3.069206 7.874696 5.717750 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310176 0.000000 38 H 4.711483 2.459585 0.000000 39 H 6.297332 4.956762 4.300709 0.000000 40 H 4.757454 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816697 10.106693 7.357365 5.450537 42 H 11.084967 12.244077 13.927732 11.594690 9.501898 43 H 9.709101 11.156536 13.133660 11.554035 9.237545 44 H 6.037518 7.109302 9.066275 8.305753 6.107561 45 H 4.817796 5.517079 7.341625 6.676292 4.594730 46 H 5.810674 6.875701 8.450144 6.369295 4.032621 47 H 5.372556 6.960246 8.855919 7.529312 5.142408 48 H 6.701209 8.108446 9.920198 8.081955 5.695502 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492821 6.401568 6.062547 4.763050 4.394181 47 H 4.895079 6.879769 5.991000 4.921321 4.816773 48 H 3.550838 5.138577 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434777473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000009 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3592 1033. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000196 -0.000001138 -0.000000821 2 9 -0.000000056 -0.000000326 -0.000000219 3 9 0.000001030 0.000001377 0.000000600 4 8 0.000000272 0.000000364 0.000000176 5 7 -0.000000609 0.000000260 0.000000707 6 7 -0.000000930 0.000000511 0.000000596 7 7 -0.000000875 0.000000944 0.000001103 8 7 0.000000051 -0.000000376 -0.000000305 9 7 -0.000000233 0.000000103 0.000000203 10 6 -0.000001043 0.000000684 0.000001187 11 6 -0.000000975 0.000000384 0.000000758 12 6 -0.000000437 0.000000009 0.000000176 13 6 0.000000098 0.000000029 0.000000006 14 6 0.000000327 -0.000000319 -0.000000465 15 6 0.000000878 -0.000000227 -0.000000602 16 6 0.000000216 -0.000000662 -0.000000440 17 6 -0.000000193 -0.000001140 -0.000000755 18 6 -0.000000070 -0.000000654 -0.000000583 19 6 -0.000000284 0.000000003 0.000000030 20 6 -0.000000167 -0.000000500 -0.000000342 21 6 -0.000000420 -0.000000809 -0.000000382 22 6 -0.000000485 -0.000000620 -0.000000284 23 6 -0.000000159 -0.000000210 -0.000000021 24 6 0.000000124 0.000000078 0.000000039 25 6 0.000000131 -0.000000056 -0.000000157 26 6 0.000000309 0.000000295 0.000000093 27 6 0.000000573 0.000000740 0.000000327 28 6 0.000000768 0.000000960 0.000000376 29 6 0.000000679 0.000000747 0.000000274 30 6 0.000000384 0.000000318 0.000000066 31 6 0.000000225 0.000000084 -0.000000031 32 1 -0.000001121 0.000001002 0.000001319 33 1 -0.000000735 0.000000474 0.000000677 34 1 0.000000181 0.000000204 0.000000052 35 1 0.000000175 -0.000000561 -0.000000535 36 1 -0.000000402 -0.000001395 -0.000000930 37 1 -0.000000657 -0.000001140 -0.000000563 38 1 -0.000000712 -0.000000840 -0.000000342 39 1 0.000000322 0.000000428 0.000000164 40 1 0.000000382 0.000000127 -0.000000056 41 1 0.000000655 0.000000912 0.000000402 42 1 0.000000816 0.000000933 0.000000343 43 1 0.000000308 0.000000138 -0.000000042 44 1 -0.000000622 -0.000000297 0.000000073 45 1 -0.000000634 -0.000000279 0.000000034 46 1 0.000001034 0.000000026 -0.000000465 47 1 0.000001034 -0.000000511 -0.000000886 48 1 0.000001044 -0.000000073 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 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 0.000000145 RMS 0.000000030 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 18 100 DE= -2.00D-11 DEPred=-2.18D-12 R= 9.19D+00 Trust test= 9.19D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00239 0.00322 0.00348 0.00769 Eigenvalues --- 0.00976 0.01075 0.01343 0.01455 0.01636 Eigenvalues --- 0.01807 0.01886 0.02035 0.02062 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02205 0.02212 0.02215 0.02237 0.02244 Eigenvalues --- 0.02261 0.02265 0.02293 0.02302 0.02376 Eigenvalues --- 0.02464 0.02494 0.02722 0.03214 0.04392 Eigenvalues --- 0.04762 0.04812 0.05122 0.05436 0.05546 Eigenvalues --- 0.05625 0.06020 0.06394 0.06621 0.07309 Eigenvalues --- 0.07757 0.08342 0.08501 0.09557 0.12670 Eigenvalues --- 0.15242 0.15551 0.15828 0.15933 0.15992 Eigenvalues --- 0.16000 0.16003 0.16004 0.16011 0.16019 Eigenvalues --- 0.16029 0.16077 0.16197 0.16824 0.18751 Eigenvalues --- 0.19123 0.19391 0.20839 0.21950 0.22131 Eigenvalues --- 0.22252 0.23002 0.23399 0.23641 0.23824 Eigenvalues --- 0.24129 0.24708 0.24796 0.24946 0.25003 Eigenvalues --- 0.25082 0.25249 0.25794 0.26187 0.27113 Eigenvalues --- 0.27804 0.29176 0.29506 0.30557 0.31513 Eigenvalues --- 0.32038 0.33789 0.34143 0.34447 0.34515 Eigenvalues --- 0.34583 0.34670 0.34717 0.34832 0.35350 Eigenvalues --- 0.35423 0.35456 0.35490 0.35497 0.35565 Eigenvalues --- 0.35669 0.35969 0.36113 0.36278 0.37151 Eigenvalues --- 0.39275 0.40573 0.41267 0.42517 0.42616 Eigenvalues --- 0.43155 0.43989 0.45540 0.45924 0.46822 Eigenvalues --- 0.46863 0.46998 0.47112 0.47386 0.47907 Eigenvalues --- 0.48092 0.48206 0.49330 0.52058 0.52622 Eigenvalues --- 0.53363 0.53949 0.54589 0.56314 0.59588 Eigenvalues --- 0.64092 0.67849 1.27144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.05419518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09263789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00001 -0.00001 3.11795 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D4 -3.11004 0.00000 0.00000 -0.00000 -0.00000 -3.11005 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10637 -0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 0.00000 0.00000 -0.00001 -0.00001 -1.58683 D15 2.55026 0.00000 0.00000 -0.00001 -0.00001 2.55025 D16 0.50799 -0.00000 0.00000 -0.00001 -0.00001 0.50798 D17 1.50695 -0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63916 -0.00000 0.00000 -0.00001 -0.00001 -0.63917 D19 -2.68143 -0.00000 0.00000 -0.00001 -0.00001 -2.68144 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12470 D28 0.01282 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13881 -0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89635 -0.00000 0.00000 -0.00001 -0.00001 0.89635 D31 3.01551 -0.00000 0.00000 -0.00001 -0.00001 3.01551 D32 -1.15455 -0.00000 0.00000 -0.00001 -0.00001 -1.15456 D33 3.02986 -0.00000 0.00000 -0.00000 -0.00000 3.02986 D34 -1.13417 0.00000 0.00000 -0.00000 -0.00000 -1.13417 D35 0.97895 -0.00000 0.00000 -0.00000 -0.00000 0.97895 D36 -1.16442 -0.00000 0.00000 -0.00000 -0.00000 -1.16443 D37 0.95473 0.00000 0.00000 -0.00000 -0.00000 0.95473 D38 3.06785 -0.00000 0.00000 -0.00000 -0.00000 3.06785 D39 -1.04156 0.00000 0.00000 -0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00000 -0.00000 1.08681 D41 -3.13241 0.00000 0.00000 -0.00000 -0.00000 -3.13242 D42 3.12619 0.00000 0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00000 -0.00000 -1.02862 D44 1.03533 0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D47 -1.06997 0.00000 0.00000 -0.00000 -0.00000 -1.06997 D48 -0.02020 0.00000 0.00000 0.00000 0.00000 -0.02019 D49 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D50 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 D51 -1.06029 -0.00000 0.00000 0.00000 0.00000 -1.06029 D52 -2.11725 0.00000 0.00000 0.00000 0.00000 -2.11725 D53 1.04342 0.00000 0.00000 0.00000 0.00000 1.04342 D54 1.00218 0.00000 0.00000 -0.00000 -0.00000 1.00218 D55 3.09864 0.00000 0.00000 -0.00000 -0.00000 3.09864 D56 -1.09100 0.00000 0.00000 -0.00000 -0.00000 -1.09101 D57 -1.13589 -0.00000 0.00000 -0.00000 -0.00000 -1.13589 D58 0.96057 -0.00000 0.00000 -0.00000 -0.00000 0.96057 D59 3.05411 -0.00000 0.00000 -0.00000 -0.00000 3.05411 D60 3.08133 0.00000 0.00000 -0.00000 -0.00000 3.08133 D61 -1.10540 0.00000 0.00000 -0.00000 -0.00000 -1.10540 D62 0.98814 0.00000 0.00000 -0.00000 -0.00000 0.98814 D63 2.35878 0.00000 0.00000 0.00002 0.00002 2.35881 D64 -0.80881 0.00000 0.00000 0.00002 0.00002 -0.80879 D65 -1.77704 0.00000 0.00000 0.00003 0.00003 -1.77701 D66 1.33856 0.00000 0.00000 0.00002 0.00002 1.33858 D67 0.29797 0.00000 0.00000 0.00002 0.00002 0.29800 D68 -2.86962 0.00000 0.00000 0.00002 0.00002 -2.86960 D69 -0.01263 -0.00000 0.00000 -0.00000 -0.00000 -0.01263 D70 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10205 0.00000 0.00000 0.00001 0.00001 3.10206 D72 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D73 2.87205 0.00000 0.00000 0.00005 0.00005 2.87210 D74 -0.27222 0.00000 0.00000 0.00005 0.00005 -0.27217 D75 -0.28724 0.00000 0.00000 0.00005 0.00005 -0.28719 D76 2.85168 0.00000 0.00000 0.00005 0.00005 2.85173 D77 3.12732 -0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00001 0.00001 -0.03457 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00000 0.00000 3.10967 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D82 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.592635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961300 7.972124 6.683884 2 9 0 -2.022711 10.800302 2.799965 3 9 0 2.363339 9.401650 -0.057889 4 8 0 1.083662 8.433638 4.451395 5 7 0 1.115823 11.188022 5.100696 6 7 0 2.092498 10.915184 5.989037 7 7 0 2.736856 12.567151 4.584377 8 7 0 -0.483746 7.382305 6.488689 9 7 0 3.757624 4.217080 11.984191 10 6 0 3.038593 11.766963 5.638117 11 6 0 1.518647 12.169498 4.271774 12 6 0 -0.113275 10.433299 5.104930 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348439 8.333701 4.370290 15 6 0 -1.349806 7.107180 3.450946 16 6 0 -1.467942 7.888972 5.800951 17 6 0 -2.181511 7.280179 8.044542 18 6 0 -0.860947 7.037297 7.767577 19 6 0 2.977503 4.699714 11.271019 20 6 0 0.126031 6.446917 8.681546 21 6 0 -0.110946 6.377341 10.061336 22 6 0 0.818079 5.803861 10.912871 23 6 0 2.015375 5.291683 10.394976 24 6 0 2.267417 5.364863 9.019376 25 6 0 1.329235 5.937658 8.175664 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172034 9.309944 1.960951 28 6 0 1.278434 9.746369 0.649439 29 6 0 0.303687 10.525239 0.045846 30 6 0 -0.815982 10.874537 0.793111 31 6 0 -0.919922 10.436974 2.102818 32 1 0 3.979999 11.816090 6.168299 33 1 0 0.898817 12.558083 3.475555 34 1 0 0.937432 8.020061 5.322182 35 1 0 -2.212723 8.960751 4.132452 36 1 0 -2.731559 7.071896 8.950867 37 1 0 -1.022493 6.791929 10.479755 38 1 0 0.628927 5.756618 11.979917 39 1 0 3.195486 4.970205 8.619794 40 1 0 1.519457 5.989429 7.109492 41 1 0 1.954064 8.706406 2.404501 42 1 0 0.422927 10.848257 -0.982153 43 1 0 -1.610940 11.481381 0.373721 44 1 0 -0.936731 11.089845 4.817266 45 1 0 -0.268726 10.108208 6.135430 46 1 0 -0.459656 6.501021 3.633312 47 1 0 -2.235876 6.493294 3.632630 48 1 0 -1.352920 7.413228 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895341 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643137 4.240032 4.786257 0.000000 5 N 5.428758 3.910765 5.599859 2.830062 0.000000 6 N 5.889422 5.207526 6.239347 3.088715 1.348142 7 N 7.615195 5.381391 5.631211 4.453837 2.190053 8 N 2.554263 5.259069 7.418985 2.777164 4.355299 9 N 9.345457 12.692561 13.184669 9.037282 10.146707 10 C 7.175872 5.882715 6.204446 4.042414 2.078711 11 C 6.595919 4.072118 5.207731 3.765385 1.346356 12 C 4.081878 3.015543 5.818300 2.420415 1.442326 13 C 4.030195 2.884441 4.876901 1.399904 2.493155 14 C 2.843374 3.000780 5.875932 2.435505 3.840992 15 C 3.714422 3.809951 5.600353 2.946550 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248520 17 C 1.714132 6.318391 9.529202 4.990243 5.899989 18 C 2.541608 6.339327 8.787725 4.090029 5.314921 19 C 8.186566 11.574889 12.281268 8.002255 9.145319 20 C 3.981020 7.626404 9.492824 4.770565 6.023308 21 C 4.698407 8.714639 10.847453 6.093183 7.018230 22 C 6.072018 9.942523 11.648583 6.981185 7.928380 23 C 6.761972 10.214461 11.237228 6.787203 7.975299 24 C 6.292203 9.307538 9.934867 5.628953 7.112763 25 C 4.977263 7.986175 8.992219 4.490034 6.088291 26 C 5.254879 2.374471 3.622399 2.352801 3.023928 27 C 6.417188 3.623743 2.345918 2.641597 3.659007 28 C 7.585368 4.078370 1.340210 4.026918 4.681719 29 C 7.825732 3.615655 2.348485 4.938827 5.162398 30 C 6.908516 2.342898 3.605784 4.790582 4.731324 31 C 5.588280 1.354314 4.064524 3.680152 3.700757 32 H 7.951323 6.957732 6.870846 4.772579 3.120538 33 H 6.798890 3.475852 4.959145 4.242343 2.136643 34 H 4.129968 4.780562 5.734733 0.975038 3.180701 35 H 2.836822 2.279380 6.220425 3.353465 4.120370 36 H 2.449980 7.227521 10.608649 6.054379 6.824123 37 H 4.422722 8.720473 11.371738 6.593347 7.268583 38 H 6.770980 10.804696 12.696583 8.003241 8.778434 39 H 7.117955 9.751411 9.779179 5.816418 7.441122 40 H 4.918273 7.366375 7.982903 3.637246 5.587803 41 H 6.558437 4.511712 2.591184 2.240932 3.759060 42 H 8.859642 4.504206 2.590779 5.982508 6.131607 43 H 7.345510 2.553446 4.506269 5.759952 5.464942 44 H 4.159726 2.309262 6.124345 3.357273 2.074355 45 H 3.480461 3.831551 6.766401 2.732967 2.038050 46 H 4.210505 4.649885 5.477949 2.605015 5.157841 47 H 3.467467 4.391934 6.575047 3.931240 5.952274 48 H 4.608100 3.475536 4.880061 3.343437 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400900 6.393850 0.000000 9 N 9.142162 11.203701 7.629444 0.000000 10 C 1.320518 1.357098 5.688196 9.888903 0.000000 11 C 2.202635 1.319046 5.642828 11.302007 2.083065 12 C 2.424726 3.598270 3.370550 10.047362 3.463700 13 C 3.299933 4.399370 2.972978 10.018952 4.284465 14 C 4.596134 5.887068 2.477996 10.049376 5.713206 15 C 5.726453 6.913520 3.170747 10.356389 6.764269 16 C 4.676544 6.406695 1.303203 8.889420 5.947619 17 C 5.975409 8.007194 2.305106 7.757367 7.291885 18 C 5.188839 7.325042 1.377267 6.860369 6.489280 19 C 8.204549 10.327906 6.484382 1.161955 9.037661 20 C 5.575124 7.814119 2.460772 5.391485 6.785894 21 C 6.483117 8.741899 3.729978 4.830108 7.650652 22 C 7.210680 9.459051 4.874384 3.508066 8.265125 23 C 7.144369 9.338952 5.086785 2.591488 8.099625 24 C 6.326106 8.471278 4.247746 3.511161 7.281106 25 C 5.489961 7.670001 2.867017 4.833461 6.583452 26 C 4.052588 4.377412 4.430648 11.359811 4.677866 27 C 4.432779 4.465471 5.192092 11.536373 4.800264 28 C 5.526314 5.056436 6.541477 12.852861 5.662850 29 C 6.218796 5.539673 7.211679 13.937239 6.347841 30 C 5.954709 5.464550 6.689221 13.801445 6.255258 31 C 4.940249 4.905896 5.362567 12.578079 5.471476 32 H 2.099149 2.149025 6.299692 9.571782 1.081551 33 H 3.231344 2.146615 6.146474 12.253245 3.143435 34 H 3.187572 4.945535 1.946078 8.173036 4.307432 35 H 5.079532 6.140741 3.321553 10.945195 6.141512 36 H 6.842136 8.897620 3.348334 7.711066 8.143256 37 H 6.846236 9.068703 4.070307 5.634066 8.042688 38 H 8.040118 10.272329 5.833908 3.486968 9.063618 39 H 6.593955 8.614437 4.888413 3.493189 7.423673 40 H 5.083980 7.150153 2.517602 5.649186 6.152447 41 H 4.212691 4.502219 4.937282 10.732071 4.582519 42 H 7.168643 6.268582 8.285431 14.940509 7.177305 43 H 6.750394 6.149135 7.447539 14.710356 7.029480 44 H 3.252658 3.966348 4.092029 10.983473 4.115275 45 H 2.499604 4.181590 2.757095 9.226315 3.733249 46 H 5.616740 6.922439 2.988381 9.630110 6.632280 47 H 6.621223 7.907315 3.466609 10.528617 7.723573 48 H 6.082936 6.931982 4.178303 11.320477 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876125 3.915066 2.558298 1.532824 0.000000 16 C 5.438841 2.965327 2.520204 1.502949 2.479451 17 C 7.199332 4.781327 4.814835 3.912039 4.671487 18 C 6.650007 4.379673 4.270403 3.668770 4.344787 19 C 10.339988 8.969257 8.934646 8.918503 9.256081 20 C 7.357540 5.361035 5.284903 4.931627 5.474780 21 C 8.350071 6.404433 6.529809 6.143838 6.764961 22 C 9.225849 7.485406 7.597324 7.341612 7.879004 23 C 9.221967 7.678018 7.633454 7.540953 7.927170 24 C 8.330872 6.832249 6.601532 6.595636 6.864939 25 C 7.356090 5.632143 5.345014 5.233721 5.555898 26 C 3.298952 2.513351 1.523504 2.534425 2.996704 27 C 3.692844 3.577506 2.531400 3.620877 3.664960 28 C 4.364696 4.718064 3.806380 4.768734 4.660622 29 C 4.694484 5.077070 4.349244 5.121833 5.100183 30 C 4.385033 4.390930 3.847890 4.419905 4.641339 31 C 3.694947 3.108596 2.562016 3.122309 3.617980 32 H 3.127292 4.449468 5.211949 6.614539 7.613453 33 H 1.081274 2.862499 3.565360 4.867865 5.896546 34 H 4.319606 2.641005 1.922197 2.495932 3.092949 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120573 5.739832 5.874180 4.948420 5.670945 37 H 8.597364 6.555532 6.819637 6.309427 7.043484 38 H 10.066385 8.347914 8.559993 8.273921 8.859049 39 H 8.575948 7.290238 6.944069 7.072386 7.207172 40 H 6.800433 5.141212 4.625491 4.606915 4.781945 41 H 3.958447 3.814232 2.720999 3.861316 3.816822 42 H 5.527209 6.124727 5.433032 6.173279 6.065526 43 H 5.046052 5.072062 4.696866 5.094051 5.354544 44 H 2.737170 1.091733 2.187179 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725871 4.169096 46 H 6.037628 4.212891 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862117 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719888 3.028170 2.501874 3.717027 1.401721 22 C 5.975392 4.405039 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539160 4.940819 3.761742 2.452864 2.422912 25 C 4.155849 3.760969 2.484479 3.718940 1.401057 26 C 3.860924 6.241459 5.756236 10.303386 6.767303 27 C 4.871779 7.237147 6.558570 10.544729 7.379528 28 C 6.126220 8.528825 7.910999 11.881646 8.759518 29 C 6.573416 8.982525 8.552616 12.926350 9.551941 30 C 5.866609 8.207760 7.960503 12.739918 9.094977 31 C 4.524249 6.845513 6.606874 11.496172 7.764936 32 H 6.725865 7.877752 6.987798 8.813940 7.070891 33 H 5.727967 7.630225 7.210916 11.262511 8.065103 34 H 2.456059 4.205529 3.190603 7.111628 3.797167 35 H 2.118325 4.257904 4.329101 9.800716 5.699420 36 H 3.490890 1.080445 2.213721 6.603314 2.937509 37 H 4.826296 2.740798 2.728042 4.582950 2.161411 38 H 6.864650 5.070205 4.647975 2.671216 3.407150 39 H 6.181637 5.880390 4.631824 2.673888 3.406765 40 H 3.774267 4.029580 2.682802 4.594297 2.149950 41 H 4.890214 7.137728 6.282738 9.783463 6.917245 42 H 7.638275 10.049652 9.629617 13.945274 10.622948 43 H 6.510044 8.764539 8.659185 13.630698 9.868275 44 H 3.390487 5.145711 5.013304 9.889688 6.133424 45 H 2.544602 3.911675 3.527765 8.134130 4.477006 46 H 2.764364 4.799043 4.188170 8.566991 5.082383 47 H 2.690587 4.481865 4.391373 9.420257 5.574254 48 H 3.434104 5.704700 5.401276 10.236058 6.523414 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411103 1.385688 0.000000 26 C 8.038615 9.082131 9.040802 7.933313 6.720633 27 C 8.709905 9.620540 9.380321 8.159957 7.072459 28 C 10.092796 11.004242 10.740708 9.499028 8.435219 29 C 10.848365 11.859521 11.722819 10.536126 9.391037 30 C 10.325785 11.436409 11.462140 10.369922 9.136565 31 C 8.970678 10.104624 10.190676 9.150094 7.885557 32 H 7.840380 8.285867 8.018256 7.258092 6.753667 33 H 9.088108 10.046875 10.095824 9.184195 8.130578 34 H 5.124178 6.015114 5.859970 4.742170 3.554190 35 H 6.800231 8.070056 8.399887 7.542155 6.167019 36 H 2.929703 4.249389 5.271432 5.282842 4.286897 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265345 9.061324 8.689752 7.417592 6.431384 42 H 11.926138 12.926472 12.761288 11.554235 10.430771 43 H 11.052198 12.215075 12.324288 11.278333 10.012383 44 H 7.098583 8.256960 8.569974 7.791002 6.554271 45 H 5.418210 6.521694 6.823471 6.103154 4.910144 46 H 6.438663 7.423653 7.301259 6.143083 4.914312 47 H 6.771783 7.924890 8.077521 7.111262 5.801544 48 H 7.828309 8.929716 8.929475 7.816236 6.535100 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654298 5.645106 6.483828 7.257134 7.265027 33 H 3.118528 3.594312 4.004595 4.031071 3.601440 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295132 8.312992 9.599300 10.021861 9.202092 37 H 8.338159 9.150211 10.519415 11.160771 10.513867 38 H 10.060648 10.644284 12.029951 12.855644 12.386504 39 H 8.159255 8.201700 9.487539 10.617603 10.592921 40 H 5.900309 6.136285 7.476963 8.482144 8.319569 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320374 3.653663 4.738854 5.444900 5.226983 47 H 4.006634 4.726720 5.642012 5.964141 5.410568 48 H 2.663785 3.188631 3.929212 4.240281 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.514547 0.000000 33 H 3.113089 4.158739 0.000000 34 H 4.433457 4.937912 4.899507 0.000000 35 H 2.823116 7.116702 4.801457 3.496260 0.000000 36 H 7.842293 8.677274 8.559026 5.246700 5.201355 37 H 9.136189 8.297938 9.273553 5.652448 6.812393 38 H 11.039101 9.040011 10.892977 7.038735 8.940032 39 H 9.449504 7.313783 9.450596 5.027392 8.081425 40 H 7.127272 6.394535 7.532457 2.767073 5.623228 41 H 3.368335 5.285899 4.134745 3.165039 4.518033 42 H 3.389608 8.044777 4.798035 6.928784 6.055453 43 H 2.134963 8.059018 4.132741 6.554556 4.565498 44 H 2.791908 5.150433 2.706502 3.631942 2.574911 45 H 4.098061 4.579258 3.799998 2.544906 3.017898 46 H 4.248057 7.374731 6.209536 2.666762 3.061480 47 H 4.429974 8.567315 6.828810 3.905827 2.517678 48 H 3.069199 7.874702 5.717742 3.760581 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310149 0.000000 38 H 4.711472 2.459582 0.000000 39 H 6.297348 4.956761 4.300710 0.000000 40 H 4.757472 4.296997 4.956641 2.475662 0.000000 41 H 8.214718 8.816736 10.106722 7.357322 5.450485 42 H 11.084971 12.244116 13.927760 11.594653 9.501858 43 H 9.709108 11.156574 13.133686 11.553998 9.237507 44 H 6.037547 7.109375 9.066320 8.305686 6.107487 45 H 4.817823 5.517157 7.341672 6.676219 4.594642 46 H 5.810665 6.875696 8.450146 6.369338 4.032672 47 H 5.372535 6.960216 8.855902 7.529363 5.142469 48 H 6.701197 8.108442 9.920200 8.081985 5.695535 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961569 4.511425 0.000000 45 H 4.563516 7.189301 6.073256 1.774091 0.000000 46 H 3.492814 6.401558 6.062539 4.763051 4.394184 47 H 4.895076 6.879764 5.990997 4.921323 4.816772 48 H 3.550839 5.138571 4.553019 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435986232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000024 -0.000015 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2355 1319. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000165 -0.000001244 -0.000000997 2 9 -0.000000022 -0.000000364 -0.000000298 3 9 0.000001134 0.000001353 0.000000508 4 8 0.000000380 0.000000315 -0.000000022 5 7 -0.000000876 0.000000513 0.000000341 6 7 -0.000000651 0.000000428 0.000000895 7 7 -0.000001045 0.000000874 0.000001141 8 7 -0.000000100 -0.000000398 -0.000000371 9 7 -0.000000386 0.000000151 0.000000134 10 6 -0.000001004 0.000000740 0.000001022 11 6 -0.000000817 0.000000351 0.000001000 12 6 -0.000000492 -0.000000498 0.000000010 13 6 -0.000000022 0.000000529 0.000000033 14 6 0.000000348 -0.000000495 -0.000000361 15 6 0.000000910 -0.000000162 -0.000000469 16 6 0.000000156 -0.000000425 -0.000000530 17 6 -0.000000274 -0.000000932 -0.000000810 18 6 0.000000004 -0.000000816 -0.000000462 19 6 0.000000059 -0.000000135 0.000000189 20 6 -0.000000050 -0.000000567 -0.000000244 21 6 -0.000000451 -0.000000730 -0.000000580 22 6 -0.000000242 -0.000000704 -0.000000371 23 6 -0.000000399 -0.000000114 -0.000000014 24 6 -0.000000016 0.000000105 0.000000022 25 6 0.000000130 -0.000000144 -0.000000079 26 6 0.000000359 0.000000176 0.000000117 27 6 0.000000659 0.000000694 0.000000301 28 6 0.000000522 0.000001033 0.000000622 29 6 0.000000787 0.000000724 0.000000122 30 6 0.000000429 0.000000279 0.000000119 31 6 0.000000096 0.000000238 0.000000058 32 1 -0.000001134 0.000001020 0.000001294 33 1 -0.000000704 0.000000465 0.000000697 34 1 0.000000161 0.000000157 0.000000209 35 1 0.000000117 -0.000000538 -0.000000550 36 1 -0.000000311 -0.000001430 -0.000000900 37 1 -0.000000676 -0.000001038 -0.000000563 38 1 -0.000000672 -0.000000816 -0.000000293 39 1 0.000000313 0.000000380 0.000000210 40 1 0.000000335 0.000000128 -0.000000090 41 1 0.000000668 0.000000941 0.000000408 42 1 0.000000804 0.000000921 0.000000388 43 1 0.000000286 0.000000133 -0.000000030 44 1 -0.000000618 -0.000000252 -0.000000022 45 1 -0.000000629 -0.000000225 0.000000180 46 1 0.000001023 0.000000021 -0.000000504 47 1 0.000001009 -0.000000548 -0.000000903 48 1 0.000001070 -0.000000094 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 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 0.000000240 RMS 0.000000069 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 18 101 DE= 3.87D-11 DEPred=-1.59D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00227 0.00269 0.00322 0.00362 0.00769 Eigenvalues --- 0.00980 0.01052 0.01342 0.01432 0.01636 Eigenvalues --- 0.01807 0.01885 0.02032 0.02063 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02194 Eigenvalues --- 0.02205 0.02213 0.02215 0.02237 0.02243 Eigenvalues --- 0.02262 0.02265 0.02295 0.02300 0.02375 Eigenvalues --- 0.02471 0.02494 0.02721 0.03217 0.04403 Eigenvalues --- 0.04755 0.04874 0.05117 0.05431 0.05540 Eigenvalues --- 0.05625 0.06020 0.06384 0.06588 0.07282 Eigenvalues --- 0.07740 0.08319 0.08496 0.09556 0.12655 Eigenvalues --- 0.15117 0.15524 0.15818 0.15933 0.15983 Eigenvalues --- 0.15997 0.16003 0.16004 0.16010 0.16015 Eigenvalues --- 0.16026 0.16084 0.16195 0.16766 0.18729 Eigenvalues --- 0.19114 0.19369 0.20894 0.21957 0.22123 Eigenvalues --- 0.22267 0.23007 0.23361 0.23615 0.23806 Eigenvalues --- 0.24135 0.24692 0.24799 0.24945 0.25005 Eigenvalues --- 0.25075 0.25241 0.25770 0.26158 0.26992 Eigenvalues --- 0.27761 0.29181 0.29475 0.30544 0.31518 Eigenvalues --- 0.31924 0.33794 0.34165 0.34442 0.34511 Eigenvalues --- 0.34558 0.34616 0.34719 0.34830 0.35352 Eigenvalues --- 0.35424 0.35456 0.35486 0.35497 0.35566 Eigenvalues --- 0.35669 0.35968 0.36110 0.36294 0.37085 Eigenvalues --- 0.39304 0.40546 0.41238 0.42525 0.42590 Eigenvalues --- 0.43122 0.43957 0.45539 0.45846 0.46837 Eigenvalues --- 0.46850 0.46985 0.47091 0.47371 0.47897 Eigenvalues --- 0.48033 0.48195 0.49279 0.52054 0.52598 Eigenvalues --- 0.53249 0.53931 0.54588 0.56286 0.59558 Eigenvalues --- 0.64040 0.67821 1.27127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-8.14057114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27116172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07679 A54 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11005 -0.00000 0.00000 0.00001 0.00001 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00001 0.00001 -2.97791 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 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3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.611765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972143 6.683887 2 9 0 -2.022718 10.800283 2.799956 3 9 0 2.363363 9.401679 -0.057874 4 8 0 1.083670 8.433648 4.451400 5 7 0 1.115799 11.188036 5.100698 6 7 0 2.092482 10.915205 5.989034 7 7 0 2.736810 12.567195 4.584386 8 7 0 -0.483742 7.382290 6.488682 9 7 0 3.757605 4.217033 11.984185 10 6 0 3.038563 11.767001 5.638117 11 6 0 1.518606 12.169526 4.271785 12 6 0 -0.113289 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333688 4.370284 15 6 0 -1.349777 7.107164 3.450945 16 6 0 -1.467935 7.888965 5.800946 17 6 0 -2.181498 7.280201 8.044547 18 6 0 -0.860940 7.037299 7.767575 19 6 0 2.977490 4.699677 11.271012 20 6 0 0.126036 6.446913 8.681543 21 6 0 -0.110902 6.377423 10.061344 22 6 0 0.818118 5.803932 10.912879 23 6 0 2.015368 5.291658 10.394971 24 6 0 2.267370 5.364753 9.019359 25 6 0 1.329194 5.937560 8.175648 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172047 9.309958 1.960959 28 6 0 1.278450 9.746385 0.649448 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979971 11.816138 6.168296 33 1 0 0.898767 12.558109 3.475571 34 1 0 0.937439 8.020064 5.322184 35 1 0 -2.212719 8.960729 4.132438 36 1 0 -2.731542 7.071928 8.950878 37 1 0 -1.022410 6.792089 10.479769 38 1 0 0.628999 5.756756 11.979934 39 1 0 3.195404 4.970021 8.619768 40 1 0 1.519384 5.989268 7.109467 41 1 0 1.954082 8.706428 2.404513 42 1 0 0.422940 10.848265 -0.982149 43 1 0 -1.610941 11.481367 0.373715 44 1 0 -0.936752 11.089833 4.817266 45 1 0 -0.268737 10.108205 6.135431 46 1 0 -0.459624 6.501012 3.633322 47 1 0 -2.235844 6.493271 3.632621 48 1 0 -1.352882 7.413208 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428728 3.910762 5.599854 2.830066 0.000000 6 N 5.889399 5.207523 6.239330 3.088713 1.348142 7 N 7.615164 5.381382 5.631211 4.453849 2.190054 8 N 2.554264 5.259071 7.418985 2.777166 4.355311 9 N 9.345454 12.692571 13.184675 9.037290 10.146743 10 C 7.175847 5.882709 6.204431 4.042418 2.078711 11 C 6.595886 4.072110 5.207739 3.765398 1.346356 12 C 4.081847 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714441 3.809956 5.600358 2.946546 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529200 4.990237 5.899965 18 C 2.541608 6.339323 8.787723 4.090026 5.314917 19 C 8.186563 11.574898 12.281272 8.002262 9.145352 20 C 3.981020 7.626404 9.492823 4.770565 6.023315 21 C 4.698409 8.714613 10.847428 6.093155 7.018176 22 C 6.072019 9.942504 11.648562 6.981162 7.928344 23 C 6.761970 10.214467 11.237230 6.787208 7.975325 24 C 6.292198 9.307567 9.934895 5.628988 7.112850 25 C 4.977259 7.986203 8.992247 4.490073 6.088378 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790582 4.731319 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951301 6.957726 6.870825 4.772581 3.120538 33 H 6.798852 3.475843 4.959166 4.242359 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180710 35 H 2.836820 2.279379 6.220424 3.353466 4.120372 36 H 2.449983 7.227509 10.608647 6.054372 6.824094 37 H 4.422724 8.720422 11.371690 6.593293 7.268472 38 H 6.770982 10.804663 12.696547 8.003205 8.778363 39 H 7.117950 9.751459 9.779231 5.816478 7.441258 40 H 4.918264 7.366426 7.982958 3.637328 5.587953 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131601 43 H 7.345499 2.553446 4.506269 5.759951 5.464936 44 H 4.159688 2.309263 6.124346 3.357273 2.074354 45 H 3.480429 3.831555 6.766400 2.732966 2.038050 46 H 4.210521 4.649891 5.477960 2.605012 5.157843 47 H 3.467499 4.391936 6.575051 3.931238 5.952275 48 H 4.608118 3.475543 4.880061 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393867 0.000000 9 N 9.142209 11.203761 7.629444 0.000000 10 C 1.320518 1.357098 5.688214 9.888964 0.000000 11 C 2.202635 1.319045 5.642842 11.302052 2.083065 12 C 2.424727 3.598270 3.370556 10.047382 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284465 14 C 4.596135 5.887071 2.477994 10.049374 5.713208 15 C 5.726450 6.913524 3.170735 10.356369 6.764269 16 C 4.676546 6.406695 1.303203 8.889420 5.947622 17 C 5.975391 8.007170 2.305106 7.757363 7.291866 18 C 5.188841 7.325042 1.377267 6.860368 6.489283 19 C 8.204592 10.327959 6.484382 1.161955 9.037716 20 C 5.575138 7.814134 2.460772 5.391484 6.785912 21 C 6.483061 8.741843 3.729971 4.830108 7.650596 22 C 7.210643 9.459013 4.874379 3.508066 8.265088 23 C 7.144404 9.338994 5.086785 2.591488 8.099670 24 C 6.326213 8.471395 4.247751 3.511161 7.281230 25 C 5.490068 7.670111 2.867025 4.833461 6.583569 26 C 4.052579 4.377411 4.430649 11.359820 4.677859 27 C 4.432765 4.465472 5.192092 11.536380 4.800254 28 C 5.526298 5.056434 6.541477 12.852868 5.662837 29 C 6.218782 5.539666 7.211679 13.937247 6.347826 30 C 5.954699 5.464540 6.689221 13.801454 6.255246 31 C 4.940241 4.905889 5.362568 12.578088 5.471467 32 H 2.099149 2.149025 6.299713 9.571855 1.081551 33 H 3.231344 2.146615 6.146485 12.253286 3.143435 34 H 3.187579 4.945552 1.946080 8.173043 4.307444 35 H 5.079536 6.140741 3.321554 10.945197 6.141515 36 H 6.842113 8.897588 3.348333 7.711057 8.143230 37 H 6.846119 9.068579 4.070292 5.634068 8.042564 38 H 8.040042 10.272248 5.833901 3.486967 9.063536 39 H 6.594120 8.614620 4.888423 3.493188 7.423865 40 H 5.084159 7.150334 2.517617 5.649188 6.152639 41 H 4.212676 4.502225 4.937283 10.732077 4.582511 42 H 7.168629 6.268574 8.285431 14.940516 7.177289 43 H 6.750385 6.149123 7.447539 14.710365 7.029467 44 H 3.252660 3.966345 4.092032 10.983492 4.115275 45 H 2.499608 4.181589 2.757104 9.226334 3.733251 46 H 5.616736 6.922448 2.988363 9.630083 6.632281 47 H 6.621223 7.907319 3.466598 10.528595 7.723575 48 H 6.082929 6.931983 4.178291 11.320456 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368280 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876131 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520202 1.502948 2.479452 17 C 7.199306 4.781302 4.814825 3.912039 4.671498 18 C 6.650003 4.379664 4.270399 3.668768 4.344783 19 C 10.340028 8.969274 8.934653 8.918502 9.256062 20 C 7.357549 5.361035 5.284902 4.931625 5.474771 21 C 8.350016 6.404386 6.529780 6.143827 6.764962 22 C 9.225812 7.485373 7.597303 7.341604 7.879000 23 C 9.221998 7.678031 7.633459 7.540951 7.927153 24 C 8.330969 6.832307 6.601565 6.595641 6.864909 25 C 7.356183 5.632203 5.345050 5.233726 5.555869 26 C 3.298955 2.513351 1.523503 2.534426 2.996707 27 C 3.692851 3.577505 2.531400 3.620878 3.664963 28 C 4.364701 4.718063 3.806380 4.768735 4.660627 29 C 4.694485 5.077069 4.349244 5.121834 5.100189 30 C 4.385030 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867868 5.896554 34 H 4.319622 2.641008 1.922198 2.495931 3.092940 35 H 4.923270 2.742592 2.168247 1.093959 2.155181 36 H 8.120540 5.739805 5.874170 4.948421 5.670959 37 H 8.597247 6.555439 6.819582 6.309408 7.043495 38 H 10.066310 8.347856 8.559958 8.273909 8.859052 39 H 8.576100 7.290330 6.944124 7.072397 7.207134 40 H 6.800591 5.141321 4.625560 4.606928 4.781899 41 H 3.958458 3.814231 2.720999 3.861318 3.816824 42 H 5.527208 6.124727 5.433032 6.173280 6.065532 43 H 5.046046 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230730 45 H 3.304061 1.091687 2.177098 2.725874 4.169096 46 H 6.037639 4.212890 2.775800 2.166054 1.092269 47 H 6.835517 4.711342 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609412 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756232 10.303393 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379527 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573415 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207753 7.960499 12.739925 9.094976 31 C 4.524246 6.845504 6.606869 11.496180 7.764935 32 H 6.725869 7.877737 6.987804 8.814006 7.070913 33 H 5.727962 7.630196 7.210909 11.262546 8.065109 34 H 2.456059 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603305 2.937505 37 H 4.826284 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181644 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029567 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783467 6.917245 42 H 7.638275 10.049648 9.629614 13.945279 10.622946 43 H 6.510041 8.764531 8.659180 13.630704 9.868274 44 H 3.390477 5.145681 5.013292 9.889703 6.133422 45 H 2.544598 3.911647 3.527755 8.134147 4.477006 46 H 2.764362 4.799052 4.188163 8.566965 5.082368 47 H 2.690590 4.481886 4.391375 9.420236 5.574247 48 H 3.434104 5.704711 5.401272 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038587 9.082110 9.040806 7.933344 6.720665 27 C 8.709878 9.620518 9.380325 8.159987 7.072491 28 C 10.092770 11.004220 10.740711 9.499056 8.435248 29 C 10.848339 11.859500 11.722822 10.536154 9.391065 30 C 10.325759 11.436389 11.462144 10.369951 9.136593 31 C 8.970652 10.104604 10.190681 9.150123 7.885586 32 H 7.840325 8.285832 8.018310 7.258232 6.753796 33 H 9.088054 10.046838 10.095851 9.184281 8.130661 34 H 5.124151 6.015093 5.859974 4.742203 3.554229 35 H 6.800223 8.070051 8.399888 7.542164 6.167029 36 H 2.929714 4.249394 5.271424 5.282826 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265319 9.061302 8.689755 7.417623 6.431416 42 H 11.926112 12.926451 12.761291 11.554262 10.430798 43 H 11.052173 12.215055 12.324292 11.278360 10.012409 44 H 7.098535 8.256925 8.569985 7.791054 6.554323 45 H 5.418158 6.521658 6.823484 6.103213 4.910208 46 H 6.438661 7.423645 7.301234 6.143043 4.914272 47 H 6.771800 7.924899 8.077503 7.111219 5.801500 48 H 7.828307 8.929709 8.929457 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483809 7.257116 7.265012 33 H 3.118539 3.594331 4.004613 4.031083 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338106 9.150161 10.519365 11.160721 10.513816 38 H 10.060613 10.644248 12.029914 12.855609 12.386470 39 H 8.159307 8.201754 9.487590 10.617653 10.592970 40 H 5.900371 6.136348 7.477020 8.482197 8.319621 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653673 4.738865 5.444912 5.226993 47 H 4.006636 4.726723 5.642015 5.964144 5.410571 48 H 2.663787 3.188630 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113090 4.158739 0.000000 34 H 4.433457 4.937923 4.899524 0.000000 35 H 2.823114 7.116705 4.801455 3.496261 0.000000 36 H 7.842284 8.677251 8.558990 5.246694 5.201356 37 H 9.136137 8.297812 9.273440 5.652399 6.812375 38 H 11.039067 9.039926 10.892905 7.038702 8.940022 39 H 9.449554 7.313999 9.450734 5.027447 8.081440 40 H 7.127327 6.394740 7.532598 2.767159 5.623244 41 H 3.368335 5.285885 4.134767 3.165038 4.518033 42 H 3.389608 8.044756 4.798045 6.928784 6.055451 43 H 2.134963 8.059004 4.132737 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574911 45 H 4.098063 4.579262 3.799994 2.544909 3.017905 46 H 4.248065 7.374731 6.209551 2.666751 3.061480 47 H 4.429976 8.567317 6.828814 3.905822 2.517677 48 H 3.069206 7.874695 5.717752 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310184 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757448 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816687 10.106686 7.357378 5.450552 42 H 11.084967 12.244066 13.927724 11.594702 9.501909 43 H 9.709100 11.156524 13.133652 11.554045 9.237556 44 H 6.037514 7.109281 9.066262 8.305771 6.107581 45 H 4.817792 5.517057 7.341610 6.676311 4.594753 46 H 5.810676 6.875703 8.450145 6.369286 4.032610 47 H 5.372561 6.960255 8.855925 7.529301 5.142394 48 H 6.701211 8.108447 9.920199 8.081949 5.695496 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062549 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921321 4.816774 48 H 3.550836 5.138577 4.553027 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433973291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000033 0.000018 -0.000025 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1413 583. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000145 -0.000001177 -0.000000790 2 9 -0.000000040 -0.000000335 -0.000000228 3 9 0.000001059 0.000001364 0.000000581 4 8 0.000000415 0.000000369 0.000000049 5 7 -0.000000800 0.000000318 0.000000697 6 7 -0.000000839 0.000000432 0.000000728 7 7 -0.000000839 0.000000797 0.000001252 8 7 0.000000040 -0.000000337 -0.000000493 9 7 -0.000000279 0.000000140 0.000000168 10 6 -0.000001029 0.000000905 0.000000974 11 6 -0.000000848 0.000000372 0.000000763 12 6 -0.000000393 -0.000000076 0.000000093 13 6 -0.000000045 0.000000012 0.000000008 14 6 0.000000368 -0.000000302 -0.000000462 15 6 0.000000802 -0.000000197 -0.000000572 16 6 0.000000207 -0.000000633 -0.000000454 17 6 -0.000000332 -0.000001076 -0.000000816 18 6 -0.000000094 -0.000000706 -0.000000388 19 6 -0.000000261 -0.000000015 0.000000030 20 6 -0.000000136 -0.000000505 -0.000000342 21 6 -0.000000449 -0.000000843 -0.000000342 22 6 -0.000000458 -0.000000639 -0.000000329 23 6 -0.000000123 -0.000000237 0.000000013 24 6 0.000000134 0.000000073 0.000000138 25 6 0.000000174 -0.000000025 -0.000000181 26 6 0.000000320 0.000000283 0.000000078 27 6 0.000000597 0.000000718 0.000000343 28 6 0.000000706 0.000000999 0.000000400 29 6 0.000000718 0.000000730 0.000000243 30 6 0.000000381 0.000000306 0.000000122 31 6 0.000000178 0.000000146 -0.000000061 32 1 -0.000001177 0.000000978 0.000001308 33 1 -0.000000765 0.000000500 0.000000657 34 1 0.000000144 0.000000174 0.000000153 35 1 0.000000189 -0.000000542 -0.000000525 36 1 -0.000000393 -0.000001379 -0.000000944 37 1 -0.000000650 -0.000001153 -0.000000553 38 1 -0.000000717 -0.000000836 -0.000000336 39 1 0.000000326 0.000000430 0.000000152 40 1 0.000000393 0.000000121 -0.000000087 41 1 0.000000661 0.000000910 0.000000411 42 1 0.000000814 0.000000933 0.000000349 43 1 0.000000306 0.000000137 -0.000000039 44 1 -0.000000655 -0.000000266 0.000000060 45 1 -0.000000637 -0.000000290 0.000000092 46 1 0.000001067 0.000000016 -0.000000464 47 1 0.000001056 -0.000000509 -0.000000895 48 1 0.000001050 -0.000000086 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 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 0.000000173 RMS 0.000000042 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 18 102 DE= 5.91D-12 DEPred=-3.61D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00208 0.00239 0.00323 0.00348 0.00770 Eigenvalues --- 0.00975 0.01077 0.01341 0.01459 0.01636 Eigenvalues --- 0.01807 0.01886 0.02035 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02187 0.02194 Eigenvalues --- 0.02205 0.02212 0.02215 0.02237 0.02244 Eigenvalues --- 0.02261 0.02266 0.02293 0.02303 0.02376 Eigenvalues --- 0.02465 0.02494 0.02721 0.03214 0.04386 Eigenvalues --- 0.04761 0.04787 0.05122 0.05442 0.05545 Eigenvalues --- 0.05625 0.06021 0.06402 0.06628 0.07319 Eigenvalues --- 0.07767 0.08336 0.08491 0.09559 0.12672 Eigenvalues --- 0.15241 0.15535 0.15827 0.15934 0.15992 Eigenvalues --- 0.15999 0.16003 0.16004 0.16009 0.16018 Eigenvalues --- 0.16027 0.16080 0.16202 0.16836 0.18743 Eigenvalues --- 0.19115 0.19404 0.20828 0.21929 0.22096 Eigenvalues --- 0.22246 0.23006 0.23391 0.23665 0.23828 Eigenvalues --- 0.24135 0.24703 0.24799 0.24945 0.25003 Eigenvalues --- 0.25079 0.25249 0.25787 0.26174 0.27046 Eigenvalues --- 0.27842 0.29184 0.29543 0.30575 0.31503 Eigenvalues --- 0.31997 0.33755 0.34160 0.34440 0.34510 Eigenvalues --- 0.34581 0.34656 0.34724 0.34829 0.35351 Eigenvalues --- 0.35424 0.35456 0.35489 0.35499 0.35565 Eigenvalues --- 0.35669 0.35968 0.36141 0.36292 0.37175 Eigenvalues --- 0.39298 0.40536 0.41189 0.42508 0.42633 Eigenvalues --- 0.43176 0.43995 0.45538 0.45915 0.46796 Eigenvalues --- 0.46868 0.47004 0.47117 0.47383 0.47868 Eigenvalues --- 0.47969 0.48206 0.49349 0.52047 0.52680 Eigenvalues --- 0.53361 0.53962 0.54595 0.56303 0.59557 Eigenvalues --- 0.64078 0.67993 1.27161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.53669034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54562 0.45438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 -0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 -0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 -0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 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 0.000024 0.000004 NO Predicted change in Energy=-2.228838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961293 7.972136 6.683886 2 9 0 -2.022716 10.800291 2.799959 3 9 0 2.363354 9.401667 -0.057879 4 8 0 1.083666 8.433644 4.451398 5 7 0 1.115808 11.188030 5.100698 6 7 0 2.092489 10.915195 5.989035 7 7 0 2.736830 12.567175 4.584381 8 7 0 -0.483744 7.382296 6.488685 9 7 0 3.757614 4.217053 11.984187 10 6 0 3.038576 11.766983 5.638116 11 6 0 1.518623 12.169514 4.271780 12 6 0 -0.113284 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348435 8.333694 4.370287 15 6 0 -1.349790 7.107171 3.450946 16 6 0 -1.467939 7.888969 5.800948 17 6 0 -2.181503 7.280194 8.044546 18 6 0 -0.860943 7.037299 7.767576 19 6 0 2.977497 4.699693 11.271014 20 6 0 0.126034 6.446915 8.681544 21 6 0 -0.110922 6.377386 10.061340 22 6 0 0.818101 5.803899 10.912875 23 6 0 2.015371 5.291669 10.394973 24 6 0 2.267391 5.364803 9.019366 25 6 0 1.329212 5.937605 8.175654 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172042 9.309952 1.960956 28 6 0 1.278444 9.746378 0.649445 29 6 0 0.303695 10.525243 0.045848 30 6 0 -0.815980 10.874533 0.793110 31 6 0 -0.919922 10.436970 2.102816 32 1 0 3.979984 11.816115 6.168295 33 1 0 0.898788 12.558098 3.475564 34 1 0 0.937435 8.020062 5.322184 35 1 0 -2.212722 8.960739 4.132444 36 1 0 -2.731549 7.071917 8.950874 37 1 0 -1.022447 6.792016 10.479763 38 1 0 0.628967 5.756692 11.979926 39 1 0 3.195441 4.970104 8.619779 40 1 0 1.519417 5.989342 7.109478 41 1 0 1.954075 8.706419 2.404509 42 1 0 0.422936 10.848261 -0.982150 43 1 0 -1.610940 11.481372 0.373717 44 1 0 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6.318385 9.529201 4.990239 5.899974 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574895 12.281268 8.002259 9.145337 20 C 3.981020 7.626404 9.492822 4.770564 6.023312 21 C 4.698408 8.714626 10.847438 6.093167 7.018201 22 C 6.072019 9.942513 11.648570 6.981172 7.928360 23 C 6.761971 10.214465 11.237227 6.787205 7.975314 24 C 6.292201 9.307554 9.934881 5.628971 7.112811 25 C 4.977261 7.986190 8.992233 4.490054 6.088338 26 C 5.254874 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681716 29 C 7.825730 3.615655 2.348484 4.938827 5.162395 30 C 6.908511 2.342898 3.605784 4.790581 4.731321 31 C 5.588274 1.354314 4.064524 3.680152 3.700754 32 H 7.951310 6.957729 6.870830 4.772578 3.120538 33 H 6.798868 3.475847 4.959157 4.242353 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180706 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227515 10.608648 6.054374 6.824104 37 H 4.422724 8.720446 11.371712 6.593317 7.268522 38 H 6.770982 10.804679 12.696562 8.003221 8.778395 39 H 7.117952 9.751437 9.779205 5.816450 7.441196 40 H 4.918268 7.366403 7.982932 3.637290 5.587885 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345504 2.553446 4.506269 5.759951 5.464939 44 H 4.159704 2.309263 6.124344 3.357273 2.074354 45 H 3.480442 3.831554 6.766400 2.732968 2.038050 46 H 4.210515 4.649888 5.477956 2.605013 5.157842 47 H 3.467486 4.391936 6.575051 3.931239 5.952275 48 H 4.608111 3.475540 4.880063 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400909 6.393859 0.000000 9 N 9.142188 11.203734 7.629444 0.000000 10 C 1.320518 1.357098 5.688206 9.888937 0.000000 11 C 2.202635 1.319046 5.642836 11.302032 2.083065 12 C 2.424727 3.598270 3.370554 10.047374 3.463701 13 C 3.299931 4.399371 2.972980 10.018957 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913522 3.170740 10.356377 6.764268 16 C 4.676544 6.406694 1.303203 8.889421 5.947620 17 C 5.975397 8.007179 2.305106 7.757365 7.291873 18 C 5.188839 7.325041 1.377267 6.860369 6.489281 19 C 8.204572 10.327935 6.484383 1.161955 9.037691 20 C 5.575131 7.814127 2.460772 5.391485 6.785903 21 C 6.483086 8.741868 3.729974 4.830108 7.650621 22 C 7.210660 9.459030 4.874381 3.508066 8.265105 23 C 7.144388 9.338975 5.086785 2.591488 8.099649 24 C 6.326164 8.471341 4.247749 3.511162 7.281173 25 C 5.490018 7.670061 2.867021 4.833461 6.583515 26 C 4.052582 4.377410 4.430648 11.359815 4.677861 27 C 4.432770 4.465470 5.192092 11.536375 4.800256 28 C 5.526303 5.056432 6.541477 12.852863 5.662840 29 C 6.218787 5.539667 7.211679 13.937243 6.347830 30 C 5.954703 5.464543 6.689221 13.801449 6.255250 31 C 4.940244 4.905891 5.362567 12.578084 5.471470 32 H 2.099149 2.149025 6.299704 9.571822 1.081551 33 H 3.231344 2.146615 6.146480 12.253268 3.143435 34 H 3.187575 4.945544 1.946079 8.173039 4.307438 35 H 5.079534 6.140740 3.321553 10.945196 6.141513 36 H 6.842121 8.897600 3.348333 7.711062 8.143240 37 H 6.846172 9.068635 4.070299 5.634067 8.042620 38 H 8.040076 10.272285 5.833904 3.486967 9.063573 39 H 6.594044 8.614536 4.888418 3.493188 7.423778 40 H 5.084077 7.150251 2.517610 5.649187 6.152551 41 H 4.212680 4.502220 4.937282 10.732073 4.582511 42 H 7.168634 6.268575 8.285431 14.940512 7.177294 43 H 6.750388 6.149127 7.447539 14.710361 7.029472 44 H 3.252660 3.966346 4.092031 10.983485 4.115275 45 H 2.499607 4.181590 2.757101 9.226327 3.733250 46 H 5.616737 6.922443 2.988370 9.630094 6.632279 47 H 6.621222 7.907317 3.466602 10.528603 7.723573 48 H 6.082932 6.931982 4.178296 11.320464 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479451 17 C 7.199316 4.781312 4.814829 3.912039 4.671493 18 C 6.650004 4.379668 4.270401 3.668769 4.344784 19 C 10.340010 8.969266 8.934650 8.918502 9.256070 20 C 7.357544 5.361035 5.284903 4.931626 5.474774 21 C 8.350040 6.404407 6.529793 6.143832 6.764961 22 C 9.225829 7.485388 7.597313 7.341607 7.879001 23 C 9.221984 7.678025 7.633456 7.540951 7.927160 24 C 8.330925 6.832281 6.601550 6.595639 6.864921 25 C 7.356140 5.632176 5.345034 5.233723 5.555881 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718063 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100188 30 C 4.385031 4.390930 3.847890 4.419906 4.641343 31 C 3.694945 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319615 2.641006 1.922197 2.495931 3.092944 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120553 5.739815 5.874174 4.948421 5.670953 37 H 8.597300 6.555482 6.819607 6.309417 7.043490 38 H 10.066344 8.347883 8.559974 8.273915 8.859050 39 H 8.576031 7.290288 6.944098 7.072392 7.207150 40 H 6.800519 5.141271 4.625528 4.606922 4.781919 41 H 3.958452 3.814231 2.720998 3.861318 3.816824 42 H 5.527208 6.124726 5.433032 6.173280 6.065530 43 H 5.046048 5.072062 4.696866 5.094051 5.354548 44 H 2.737166 1.091734 2.187177 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037633 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429534 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760965 2.484479 3.718940 1.401057 26 C 3.860923 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558568 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552614 12.926352 9.551940 30 C 5.866608 8.207756 7.960501 12.739921 9.094976 31 C 4.524247 6.845508 6.606871 11.496176 7.764935 32 H 6.725866 7.877742 6.987801 8.813976 7.070902 33 H 5.727964 7.630207 7.210911 11.262530 8.065106 34 H 2.456059 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937507 37 H 4.826290 2.740805 2.728040 4.582952 2.161410 38 H 6.864647 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880386 4.631824 2.673887 3.406765 40 H 3.774272 4.029573 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764534 8.659183 13.630701 9.868274 44 H 3.390481 5.145693 5.013298 9.889697 6.133423 45 H 2.544600 3.911658 3.527759 8.134141 4.477007 46 H 2.764363 4.799048 4.188166 8.566975 5.082374 47 H 2.690589 4.481877 4.391374 9.420244 5.574250 48 H 3.434104 5.704706 5.401274 10.236045 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038599 9.082119 9.040804 7.933329 6.720650 27 C 8.709889 9.620527 9.380322 8.159972 7.072475 28 C 10.092781 11.004229 10.740708 9.499042 8.435233 29 C 10.848350 11.859509 11.722820 10.536140 9.391052 30 C 10.325771 11.436398 11.462142 10.369937 9.136579 31 C 8.970664 10.104613 10.190678 9.150109 7.885573 32 H 7.840350 8.285848 8.018285 7.258168 6.753737 33 H 9.088078 10.046855 10.095839 9.184242 8.130624 34 H 5.124163 6.015102 5.859971 4.742188 3.554211 35 H 6.800227 8.070054 8.399888 7.542160 6.167024 36 H 2.929709 4.249392 5.271429 5.282834 4.286889 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265330 9.061310 8.689752 7.417607 6.431400 42 H 11.926123 12.926460 12.761289 11.554248 10.430785 43 H 11.052185 12.215064 12.324290 11.278348 10.012397 44 H 7.098557 8.256942 8.569981 7.791031 6.554300 45 H 5.418182 6.521675 6.823479 6.103187 4.910179 46 H 6.438661 7.423647 7.301244 6.143059 4.914289 47 H 6.771791 7.924894 8.077510 7.111237 5.801518 48 H 7.828307 8.929711 8.929464 7.816219 6.535084 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483814 7.257121 7.265016 33 H 3.118535 3.594323 4.004605 4.031078 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295127 8.312989 9.599297 10.021858 9.202088 37 H 8.338130 9.150183 10.519387 11.160744 10.513840 38 H 10.060628 10.644263 12.029930 12.855624 12.386485 39 H 8.159283 8.201728 9.487565 10.617629 10.592947 40 H 5.900342 6.136318 7.476993 8.482172 8.319596 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320378 3.653669 4.738861 5.444907 5.226989 47 H 4.006636 4.726722 5.642015 5.964144 5.410571 48 H 2.663787 3.188632 3.929215 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937917 4.899517 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842287 8.677259 8.559004 5.246696 5.201356 37 H 9.136161 8.297869 9.273491 5.652421 6.812384 38 H 11.039083 9.039965 10.892937 7.038716 8.940027 39 H 9.449531 7.313900 9.450672 5.027422 8.081433 40 H 7.127302 6.394646 7.532534 2.767120 5.623237 41 H 3.368335 5.285887 4.134758 3.165038 4.518034 42 H 3.389608 8.044762 4.798041 6.928784 6.055453 43 H 2.134963 8.059009 4.132739 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799995 2.544909 3.017901 46 H 4.248062 7.374729 6.209545 2.666755 3.061480 47 H 4.429976 8.567315 6.828813 3.905824 2.517678 48 H 3.069204 7.874697 5.717749 3.760574 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310168 0.000000 38 H 4.711479 2.459584 0.000000 39 H 6.297337 4.956762 4.300709 0.000000 40 H 4.757460 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816708 10.106701 7.357351 5.450520 42 H 11.084969 12.244089 13.927740 11.594678 9.501885 43 H 9.709103 11.156548 13.133668 11.554023 9.237533 44 H 6.037528 7.109325 9.066289 8.305733 6.107539 45 H 4.817804 5.517103 7.341639 6.676270 4.594703 46 H 5.810672 6.875699 8.450144 6.369308 4.032636 47 H 5.372550 6.960237 8.855913 7.529328 5.142426 48 H 6.701205 8.108444 9.920199 8.081964 5.695512 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492819 6.401565 6.062545 4.763050 4.394182 47 H 4.895079 6.879768 5.990999 4.921322 4.816773 48 H 3.550839 5.138576 4.553025 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435861803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000001149 -0.000000873 2 9 -0.000000048 -0.000000334 -0.000000231 3 9 0.000001033 0.000001380 0.000000599 4 8 0.000000268 0.000000366 0.000000141 5 7 -0.000000718 0.000000385 0.000000470 6 7 -0.000000776 0.000000374 0.000000843 7 7 -0.000001139 0.000000835 0.000001080 8 7 0.000000113 -0.000000418 -0.000000286 9 7 -0.000000206 0.000000075 0.000000233 10 6 -0.000000996 0.000000776 0.000001105 11 6 -0.000000756 0.000000563 0.000000744 12 6 -0.000000547 -0.000000125 0.000000153 13 6 0.000000113 0.000000079 0.000000007 14 6 0.000000323 -0.000000354 -0.000000408 15 6 0.000000890 -0.000000226 -0.000000603 16 6 0.000000033 -0.000000549 -0.000000549 17 6 -0.000000142 -0.000001119 -0.000000801 18 6 -0.000000109 -0.000000709 -0.000000396 19 6 -0.000000221 -0.000000025 0.000000087 20 6 -0.000000130 -0.000000498 -0.000000427 21 6 -0.000000437 -0.000000765 -0.000000445 22 6 -0.000000474 -0.000000609 -0.000000241 23 6 -0.000000207 -0.000000180 -0.000000107 24 6 0.000000074 0.000000088 -0.000000049 25 6 0.000000121 -0.000000097 -0.000000075 26 6 0.000000304 0.000000299 0.000000095 27 6 0.000000591 0.000000743 0.000000301 28 6 0.000000748 0.000000966 0.000000395 29 6 0.000000678 0.000000747 0.000000276 30 6 0.000000400 0.000000311 0.000000053 31 6 0.000000204 0.000000100 -0.000000020 32 1 -0.000001130 0.000000985 0.000001333 33 1 -0.000000709 0.000000421 0.000000749 34 1 0.000000180 0.000000193 0.000000087 35 1 0.000000184 -0.000000570 -0.000000535 36 1 -0.000000389 -0.000001403 -0.000000920 37 1 -0.000000665 -0.000001096 -0.000000549 38 1 -0.000000699 -0.000000818 -0.000000309 39 1 0.000000309 0.000000398 0.000000177 40 1 0.000000365 0.000000108 -0.000000071 41 1 0.000000660 0.000000913 0.000000404 42 1 0.000000815 0.000000930 0.000000352 43 1 0.000000310 0.000000132 -0.000000039 44 1 -0.000000604 -0.000000289 0.000000067 45 1 -0.000000624 -0.000000271 0.000000087 46 1 0.000001034 0.000000020 -0.000000469 47 1 0.000001034 -0.000000509 -0.000000887 48 1 0.000001048 -0.000000072 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 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 0.000000107 RMS 0.000000024 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 18 103 DE= 0.00D+00 DEPred=-2.23D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 Eigenvalues --- 0.00229 0.00271 0.00321 0.00362 0.00770 Eigenvalues --- 0.00980 0.01055 0.01347 0.01434 0.01637 Eigenvalues --- 0.01807 0.01885 0.02029 0.02062 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02213 0.02215 0.02237 0.02243 Eigenvalues --- 0.02262 0.02265 0.02295 0.02300 0.02375 Eigenvalues --- 0.02472 0.02495 0.02722 0.03213 0.04402 Eigenvalues --- 0.04755 0.04872 0.05113 0.05423 0.05540 Eigenvalues --- 0.05624 0.06019 0.06379 0.06593 0.07284 Eigenvalues --- 0.07743 0.08320 0.08486 0.09556 0.12650 Eigenvalues --- 0.15036 0.15528 0.15812 0.15932 0.15985 Eigenvalues --- 0.15997 0.16003 0.16004 0.16009 0.16015 Eigenvalues --- 0.16027 0.16082 0.16179 0.16752 0.18689 Eigenvalues --- 0.19117 0.19373 0.20868 0.21961 0.22146 Eigenvalues --- 0.22277 0.23010 0.23366 0.23626 0.23814 Eigenvalues --- 0.24137 0.24692 0.24806 0.24947 0.25003 Eigenvalues --- 0.25085 0.25243 0.25777 0.26182 0.27066 Eigenvalues --- 0.27749 0.29172 0.29479 0.30559 0.31515 Eigenvalues --- 0.31988 0.33778 0.34179 0.34430 0.34512 Eigenvalues --- 0.34574 0.34631 0.34722 0.34830 0.35352 Eigenvalues --- 0.35424 0.35456 0.35476 0.35497 0.35569 Eigenvalues --- 0.35671 0.35968 0.36119 0.36281 0.37078 Eigenvalues --- 0.39265 0.40552 0.41246 0.42531 0.42580 Eigenvalues --- 0.43139 0.43957 0.45541 0.45837 0.46803 Eigenvalues --- 0.46839 0.46990 0.47047 0.47394 0.47904 Eigenvalues --- 0.48029 0.48192 0.49207 0.52032 0.52741 Eigenvalues --- 0.53246 0.53937 0.54593 0.56284 0.59542 Eigenvalues --- 0.64027 0.67832 1.27127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.02464289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29445780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 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0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.423968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972145 6.683888 2 9 0 -2.022718 10.800283 2.799957 3 9 0 2.363363 9.401677 -0.057874 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115800 11.188036 5.100697 6 7 0 2.092484 10.915206 5.989032 7 7 0 2.736810 12.567195 4.584383 8 7 0 -0.483742 7.382290 6.488683 9 7 0 3.757605 4.217032 11.984184 10 6 0 3.038564 11.767002 5.638114 11 6 0 1.518606 12.169526 4.271782 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333689 4.370285 15 6 0 -1.349778 7.107164 3.450946 16 6 0 -1.467935 7.888966 5.800947 17 6 0 -2.181498 7.280203 8.044548 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977490 4.699677 11.271012 20 6 0 0.126035 6.446913 8.681543 21 6 0 -0.110905 6.377416 10.061344 22 6 0 0.818115 5.803926 10.912878 23 6 0 2.015367 5.291658 10.394971 24 6 0 2.267372 5.364759 9.019360 25 6 0 1.329196 5.937566 8.175649 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172047 9.309957 1.960959 28 6 0 1.278450 9.746384 0.649448 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979972 11.816139 6.168292 33 1 0 0.898767 12.558108 3.475569 34 1 0 0.937439 8.020064 5.322185 35 1 0 -2.212719 8.960730 4.132438 36 1 0 -2.731542 7.071931 8.950878 37 1 0 -1.022415 6.792078 10.479769 38 1 0 0.628994 5.756744 11.979933 39 1 0 3.195408 4.970031 8.619769 40 1 0 1.519388 5.989278 7.109469 41 1 0 1.954082 8.706427 2.404513 42 1 0 0.422941 10.848264 -0.982149 43 1 0 -1.610941 11.481367 0.373715 44 1 0 -0.936752 11.089833 4.817266 45 1 0 -0.268736 10.108205 6.135431 46 1 0 -0.459625 6.501013 3.633322 47 1 0 -2.235845 6.493272 3.632623 48 1 0 -1.352883 7.413208 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428728 3.910761 5.599853 2.830067 0.000000 6 N 5.889400 5.207523 6.239329 3.088713 1.348142 7 N 7.615164 5.381381 5.631209 4.453849 2.190053 8 N 2.554263 5.259071 7.418985 2.777166 4.355312 9 N 9.345454 12.692571 13.184674 9.037290 10.146745 10 C 7.175848 5.882708 6.204429 4.042419 2.078711 11 C 6.595885 4.072109 5.207737 3.765398 1.346356 12 C 4.081847 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714441 3.809956 5.600359 2.946546 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529201 4.990237 5.899965 18 C 2.541608 6.339323 8.787723 4.090026 5.314918 19 C 8.186564 11.574898 12.281272 8.002262 9.145353 20 C 3.981020 7.626404 9.492823 4.770565 6.023317 21 C 4.698409 8.714615 10.847430 6.093157 7.018182 22 C 6.072019 9.942506 11.648563 6.981164 7.928349 23 C 6.761970 10.214467 11.237230 6.787208 7.975327 24 C 6.292199 9.307565 9.934893 5.628986 7.112847 25 C 4.977259 7.986201 8.992245 4.490070 6.088374 26 C 5.254871 2.374472 3.622399 2.352801 3.023924 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790582 4.731318 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951302 6.957725 6.870822 4.772581 3.120538 33 H 6.798852 3.475841 4.959165 4.242359 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180711 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449982 7.227509 10.608647 6.054372 6.824094 37 H 4.422725 8.720426 11.371694 6.593298 7.268482 38 H 6.770982 10.804666 12.696550 8.003208 8.778370 39 H 7.117950 9.751456 9.779227 5.816474 7.441252 40 H 4.918265 7.366422 7.982955 3.637323 5.587945 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131600 43 H 7.345499 2.553446 4.506269 5.759951 5.464935 44 H 4.159687 2.309263 6.124346 3.357273 2.074354 45 H 3.480430 3.831555 6.766399 2.732966 2.038050 46 H 4.210522 4.649891 5.477960 2.605012 5.157843 47 H 3.467499 4.391936 6.575052 3.931238 5.952275 48 H 4.608118 3.475543 4.880062 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400918 6.393868 0.000000 9 N 9.142211 11.203763 7.629444 0.000000 10 C 1.320518 1.357098 5.688216 9.888967 0.000000 11 C 2.202635 1.319045 5.642842 11.302054 2.083065 12 C 2.424727 3.598270 3.370556 10.047383 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284465 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913524 3.170735 10.356369 6.764269 16 C 4.676546 6.406695 1.303203 8.889420 5.947622 17 C 5.975392 8.007171 2.305106 7.757364 7.291867 18 C 5.188842 7.325044 1.377267 6.860368 6.489285 19 C 8.204594 10.327961 6.484382 1.161955 9.037718 20 C 5.575140 7.814136 2.460772 5.391484 6.785914 21 C 6.483069 8.741850 3.729971 4.830108 7.650604 22 C 7.210649 9.459020 4.874379 3.508066 8.265095 23 C 7.144406 9.338997 5.086785 2.591488 8.099673 24 C 6.326210 8.471392 4.247751 3.511161 7.281227 25 C 5.490064 7.670107 2.867024 4.833461 6.583566 26 C 4.052579 4.377410 4.430649 11.359819 4.677858 27 C 4.432765 4.465471 5.192093 11.536379 4.800253 28 C 5.526297 5.056432 6.541477 12.852867 5.662835 29 C 6.218781 5.539664 7.211680 13.937247 6.347824 30 C 5.954698 5.464538 6.689222 13.801453 6.255244 31 C 4.940240 4.905887 5.362568 12.578088 5.471466 32 H 2.099149 2.149025 6.299715 9.571858 1.081551 33 H 3.231344 2.146615 6.146485 12.253287 3.143435 34 H 3.187580 4.945553 1.946080 8.173043 4.307445 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842114 8.897589 3.348333 7.711058 8.143231 37 H 6.846130 9.068590 4.070293 5.634068 8.042576 38 H 8.040051 10.272258 5.833901 3.486967 9.063547 39 H 6.594113 8.614613 4.888422 3.493188 7.423858 40 H 5.084150 7.150326 2.517616 5.649188 6.152631 41 H 4.212676 4.502224 4.937284 10.732077 4.582510 42 H 7.168627 6.268571 8.285431 14.940516 7.177287 43 H 6.750383 6.149120 7.447539 14.710365 7.029465 44 H 3.252660 3.966345 4.092032 10.983492 4.115275 45 H 2.499608 4.181589 2.757104 9.226334 3.733251 46 H 5.616737 6.922448 2.988364 9.630083 6.632281 47 H 6.621223 7.907319 3.466598 10.528594 7.723575 48 H 6.082929 6.931983 4.178292 11.320456 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520202 1.502948 2.479452 17 C 7.199306 4.781302 4.814825 3.912039 4.671497 18 C 6.650004 4.379665 4.270399 3.668768 4.344783 19 C 10.340029 8.969274 8.934653 8.918502 9.256062 20 C 7.357550 5.361035 5.284903 4.931625 5.474770 21 C 8.350022 6.404390 6.529783 6.143828 6.764961 22 C 9.225818 7.485376 7.597305 7.341604 7.878999 23 C 9.222000 7.678031 7.633459 7.540950 7.927153 24 C 8.330966 6.832304 6.601563 6.595640 6.864910 25 C 7.356179 5.632200 5.345048 5.233726 5.555869 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692850 3.577505 2.531400 3.620878 3.664964 28 C 4.364700 4.718062 3.806380 4.768735 4.660628 29 C 4.694483 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319622 2.641008 1.922198 2.495931 3.092940 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120540 5.739804 5.874170 4.948421 5.670959 37 H 8.597257 6.555446 6.819586 6.309409 7.043494 38 H 10.066318 8.347861 8.559961 8.273910 8.859051 39 H 8.576094 7.290325 6.944120 7.072395 7.207135 40 H 6.800583 5.141314 4.625555 4.606927 4.781901 41 H 3.958458 3.814230 2.720999 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065532 43 H 5.046044 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237143 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573416 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207753 7.960499 12.739925 9.094976 31 C 4.524246 6.845504 6.606870 11.496180 7.764935 32 H 6.725870 7.877739 6.987807 8.814009 7.070916 33 H 5.727962 7.630196 7.210909 11.262547 8.065110 34 H 2.456059 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510041 8.764531 8.659181 13.630704 9.868274 44 H 3.390477 5.145680 5.013292 9.889703 6.133422 45 H 2.544598 3.911647 3.527756 8.134147 4.477007 46 H 2.764362 4.799052 4.188163 8.566964 5.082368 47 H 2.690590 4.481886 4.391374 9.420236 5.574247 48 H 3.434104 5.704710 5.401272 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038589 9.082112 9.040806 7.933342 6.720663 27 C 8.709880 9.620520 9.380325 8.159985 7.072489 28 C 10.092772 11.004222 10.740711 9.499054 8.435246 29 C 10.848341 11.859502 11.722822 10.536153 9.391064 30 C 10.325761 11.436391 11.462144 10.369949 9.136591 31 C 8.970654 10.104605 10.190681 9.150121 7.885584 32 H 7.840334 8.285840 8.018313 7.258229 6.753793 33 H 9.088059 10.046843 10.095852 9.184278 8.130658 34 H 5.124153 6.015095 5.859974 4.742201 3.554227 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282828 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265321 9.061304 8.689755 7.417621 6.431414 42 H 11.926114 12.926453 12.761291 11.554260 10.430796 43 H 11.052175 12.215057 12.324292 11.278359 10.012408 44 H 7.098538 8.256928 8.569985 7.791051 6.554320 45 H 5.418162 6.521661 6.823484 6.103210 4.910204 46 H 6.438660 7.423644 7.301234 6.143044 4.914273 47 H 6.771798 7.924897 8.077502 7.111220 5.801501 48 H 7.828307 8.929709 8.929457 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645090 6.483807 7.257114 7.265010 33 H 3.118538 3.594330 4.004612 4.031081 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047799 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338111 9.150165 10.519369 11.160725 10.513820 38 H 10.060616 10.644251 12.029917 12.855611 12.386472 39 H 8.159304 8.201750 9.487587 10.617649 10.592967 40 H 5.900367 6.136344 7.477016 8.482194 8.319617 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653673 4.738866 5.444912 5.226993 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663787 3.188631 3.929215 4.240287 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937924 4.899524 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842283 8.677253 8.558989 5.246694 5.201356 37 H 9.136141 8.297825 9.273449 5.652403 6.812377 38 H 11.039070 9.039938 10.892912 7.038705 8.940023 39 H 9.449550 7.313992 9.450729 5.027443 8.081439 40 H 7.127324 6.394731 7.532591 2.767154 5.623243 41 H 3.368335 5.285884 4.134767 3.165038 4.518033 42 H 3.389608 8.044754 4.798044 6.928784 6.055451 43 H 2.134963 8.059002 4.132735 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017905 46 H 4.248065 7.374731 6.209551 2.666751 3.061480 47 H 4.429977 8.567317 6.828814 3.905822 2.517677 48 H 3.069206 7.874695 5.717751 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310181 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757451 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816691 10.106689 7.357375 5.450548 42 H 11.084967 12.244070 13.927727 11.594698 9.501906 43 H 9.709099 11.156528 13.133655 11.554042 9.237552 44 H 6.037513 7.109288 9.066266 8.305766 6.107575 45 H 4.817792 5.517064 7.341616 6.676306 4.594746 46 H 5.810676 6.875702 8.450144 6.369287 4.032612 47 H 5.372560 6.960252 8.855922 7.529303 5.142397 48 H 6.701211 8.108446 9.920198 8.081950 5.695497 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401570 6.062549 4.763049 4.394181 47 H 4.895079 6.879769 5.991000 4.921320 4.816774 48 H 3.550837 5.138578 4.553028 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434161649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2815 2737. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2451 582. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000187 -0.000001161 -0.000000807 2 9 -0.000000060 -0.000000322 -0.000000226 3 9 0.000001034 0.000001372 0.000000597 4 8 0.000000313 0.000000382 0.000000126 5 7 -0.000000696 0.000000219 0.000000683 6 7 -0.000000909 0.000000521 0.000000676 7 7 -0.000000841 0.000000870 0.000001131 8 7 0.000000039 -0.000000359 -0.000000386 9 7 -0.000000303 0.000000147 0.000000146 10 6 -0.000001051 0.000000764 0.000001087 11 6 -0.000000896 0.000000430 0.000000816 12 6 -0.000000412 -0.000000033 0.000000145 13 6 0.000000042 0.000000023 0.000000019 14 6 0.000000350 -0.000000309 -0.000000467 15 6 0.000000862 -0.000000223 -0.000000591 16 6 0.000000231 -0.000000654 -0.000000427 17 6 -0.000000236 -0.000001124 -0.000000770 18 6 -0.000000080 -0.000000663 -0.000000532 19 6 -0.000000016 -0.000000161 0.000000259 20 6 -0.000000173 -0.000000501 -0.000000331 21 6 -0.000000431 -0.000000815 -0.000000404 22 6 -0.000000635 -0.000000557 -0.000000262 23 6 -0.000000232 -0.000000167 -0.000000069 24 6 0.000000155 0.000000087 -0.000000081 25 6 0.000000092 -0.000000016 -0.000000186 26 6 0.000000318 0.000000282 0.000000092 27 6 0.000000580 0.000000730 0.000000334 28 6 0.000000756 0.000000973 0.000000369 29 6 0.000000689 0.000000737 0.000000269 30 6 0.000000379 0.000000315 0.000000087 31 6 0.000000212 0.000000112 -0.000000055 32 1 -0.000001146 0.000000989 0.000001310 33 1 -0.000000755 0.000000487 0.000000661 34 1 0.000000165 0.000000193 0.000000089 35 1 0.000000177 -0.000000553 -0.000000532 36 1 -0.000000406 -0.000001388 -0.000000935 37 1 -0.000000649 -0.000001159 -0.000000558 38 1 -0.000000701 -0.000000860 -0.000000302 39 1 0.000000375 0.000000417 0.000000166 40 1 0.000000399 0.000000130 -0.000000063 41 1 0.000000660 0.000000908 0.000000409 42 1 0.000000816 0.000000934 0.000000344 43 1 0.000000309 0.000000139 -0.000000040 44 1 -0.000000629 -0.000000285 0.000000072 45 1 -0.000000630 -0.000000287 0.000000050 46 1 0.000001041 0.000000025 -0.000000464 47 1 0.000001034 -0.000000515 -0.000000887 48 1 0.000001045 -0.000000076 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 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 0.000000213 RMS 0.000000045 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 18 104 DE= -4.55D-13 DEPred=-5.42D-12 R= 8.38D-02 Trust test= 8.38D-02 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 Eigenvalues --- 0.00196 0.00240 0.00323 0.00346 0.00770 Eigenvalues --- 0.00974 0.01081 0.01339 0.01465 0.01636 Eigenvalues --- 0.01807 0.01886 0.02031 0.02062 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02205 0.02212 0.02215 0.02237 0.02244 Eigenvalues --- 0.02261 0.02266 0.02294 0.02305 0.02376 Eigenvalues --- 0.02467 0.02494 0.02721 0.03213 0.04388 Eigenvalues --- 0.04759 0.04782 0.05124 0.05445 0.05547 Eigenvalues --- 0.05626 0.06020 0.06405 0.06636 0.07324 Eigenvalues --- 0.07781 0.08344 0.08498 0.09564 0.12674 Eigenvalues --- 0.15273 0.15539 0.15833 0.15933 0.15993 Eigenvalues --- 0.16000 0.16003 0.16004 0.16012 0.16019 Eigenvalues --- 0.16033 0.16077 0.16209 0.16862 0.18745 Eigenvalues --- 0.19122 0.19385 0.20819 0.21932 0.22100 Eigenvalues --- 0.22247 0.23005 0.23399 0.23663 0.23829 Eigenvalues --- 0.24138 0.24701 0.24801 0.24946 0.25003 Eigenvalues --- 0.25083 0.25245 0.25797 0.26200 0.27131 Eigenvalues --- 0.27824 0.29176 0.29551 0.30590 0.31497 Eigenvalues --- 0.32051 0.33776 0.34149 0.34446 0.34516 Eigenvalues --- 0.34585 0.34680 0.34711 0.34833 0.35350 Eigenvalues --- 0.35423 0.35455 0.35489 0.35496 0.35567 Eigenvalues --- 0.35670 0.35968 0.36132 0.36279 0.37143 Eigenvalues --- 0.39284 0.40610 0.41458 0.42562 0.42703 Eigenvalues --- 0.43103 0.43991 0.45542 0.45860 0.46683 Eigenvalues --- 0.46845 0.46978 0.47114 0.47388 0.47907 Eigenvalues --- 0.48027 0.48204 0.49350 0.52062 0.52695 Eigenvalues --- 0.53384 0.53952 0.54593 0.56311 0.59569 Eigenvalues --- 0.64079 0.67940 1.27193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.21641677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95981212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54425 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87901 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24681 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 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0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 0.00000 0.00000 -0.00000 -0.00000 0.04571 D14 -1.58682 0.00000 0.00000 -0.00002 -0.00002 -1.58683 D15 2.55026 0.00000 0.00000 -0.00002 -0.00002 2.55024 D16 0.50799 -0.00000 0.00000 -0.00002 -0.00002 0.50797 D17 1.50695 -0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00002 -0.00002 -0.63917 D19 -2.68143 -0.00000 0.00000 -0.00002 -0.00002 -2.68145 D20 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00701 D27 -3.12471 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01282 0.00000 0.00000 -0.00000 -0.00000 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-3.12425 D102 0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13621 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00520 D112 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000483 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-4.533066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961306 7.972113 6.683881 2 9 0 -2.022707 10.800313 2.799971 3 9 0 2.363327 9.401637 -0.057897 4 8 0 1.083659 8.433633 4.451392 5 7 0 1.115835 11.188014 5.100694 6 7 0 2.092507 10.915175 5.989038 7 7 0 2.736877 12.567133 4.584372 8 7 0 -0.483747 7.382311 6.488692 9 7 0 3.757633 4.217103 11.984196 10 6 0 3.038607 11.766948 5.638116 11 6 0 1.518666 12.169486 4.271769 12 6 0 -0.113267 10.433299 5.104930 13 6 0 -0.057447 9.194436 4.170706 14 6 0 -1.348443 8.333707 4.370292 15 6 0 -1.349819 7.107187 3.450945 16 6 0 -1.467944 7.888974 5.800952 17 6 0 -2.181517 7.280165 8.044539 18 6 0 -0.860951 7.037294 7.767577 19 6 0 2.977509 4.699732 11.271024 20 6 0 0.126029 6.446919 8.681547 21 6 0 -0.110967 6.377306 10.061333 22 6 0 0.818061 5.803831 10.912869 23 6 0 2.015378 5.291696 10.394980 24 6 0 2.267438 5.364911 9.019385 25 6 0 1.329253 5.937701 8.175672 26 6 0 0.054289 9.652224 2.721910 27 6 0 1.172027 9.309937 1.960946 28 6 0 1.278426 9.746361 0.649433 29 6 0 0.303681 10.525238 0.045845 30 6 0 -0.815984 10.874541 0.793113 31 6 0 -0.919922 10.436979 2.102820 32 1 0 3.980013 11.816071 6.168300 33 1 0 0.898839 12.558071 3.475547 34 1 0 0.937429 8.020058 5.322180 35 1 0 -2.212725 8.960762 4.132458 36 1 0 -2.731569 7.071878 8.950861 37 1 0 -1.022531 6.791858 10.479748 38 1 0 0.628893 5.756558 11.979911 39 1 0 3.195523 4.970287 8.619807 40 1 0 1.519489 5.989500 7.109504 41 1 0 1.954055 8.706394 2.404493 42 1 0 0.422920 10.848255 -0.982155 43 1 0 -1.610940 11.481390 0.373725 44 1 0 -0.936721 11.089849 4.817270 45 1 0 -0.268717 10.108207 6.135430 46 1 0 -0.459671 6.501024 3.633306 47 1 0 -2.235892 6.493305 3.632632 48 1 0 -1.352937 7.413238 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895349 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643140 4.240032 4.786259 0.000000 5 N 5.428773 3.910765 5.599860 2.830060 0.000000 6 N 5.889435 5.207526 6.239356 3.088718 1.348141 7 N 7.615211 5.381392 5.631214 4.453834 2.190053 8 N 2.554263 5.259068 7.418985 2.777163 4.355294 9 N 9.345457 12.692556 13.184669 9.037279 10.146690 10 C 7.175886 5.882717 6.204455 4.042415 2.078711 11 C 6.595936 4.072119 5.207730 3.765381 1.346357 12 C 4.081893 3.015542 5.818301 2.420415 1.442326 13 C 4.030201 2.884441 4.876901 1.399903 2.493155 14 C 2.843373 3.000781 5.875931 2.435504 3.840992 15 C 3.714413 3.809950 5.600350 2.946552 5.045222 16 C 1.736837 4.217765 7.161906 2.937455 4.248522 17 C 1.714132 6.318397 9.529203 4.990247 5.900003 18 C 2.541608 6.339329 8.787726 4.090031 5.314925 19 C 8.186566 11.574886 12.281269 8.002253 9.145305 20 C 3.981020 7.626404 9.492826 4.770566 6.023306 21 C 4.698406 8.714650 10.847467 6.093197 7.018255 22 C 6.072017 9.942530 11.648595 6.981195 7.928397 23 C 6.761973 10.214458 11.237230 6.787202 7.975288 24 C 6.292204 9.307526 9.934857 5.628938 7.112725 25 C 4.977265 7.986162 8.992209 4.490017 6.088253 26 C 5.254884 2.374471 3.622399 2.352801 3.023929 27 C 6.417190 3.623743 2.345918 2.641598 3.659009 28 C 7.585370 4.078370 1.340210 4.026919 4.681722 29 C 7.825734 3.615655 2.348485 4.938828 5.162399 30 C 6.908520 2.342898 3.605785 4.790583 4.731326 31 C 5.588285 1.354314 4.064524 3.680152 3.700758 32 H 7.951336 6.957733 6.870859 4.772581 3.120537 33 H 6.798907 3.475853 4.959136 4.242336 2.136643 34 H 4.129971 4.780561 5.734734 0.975038 3.180697 35 H 2.836822 2.279381 6.220426 3.353465 4.120369 36 H 2.449979 7.227528 10.608650 6.054383 6.824140 37 H 4.422720 8.720495 11.371761 6.593371 7.268633 38 H 6.770978 10.804709 12.696601 8.003258 8.778466 39 H 7.117957 9.751391 9.779160 5.816392 7.441061 40 H 4.918276 7.366353 7.982881 3.637210 5.587737 41 H 6.558438 4.511711 2.591184 2.240933 3.759062 42 H 8.859644 4.504206 2.590779 5.982509 6.131608 43 H 7.345515 2.553446 4.506269 5.759952 5.464943 44 H 4.159743 2.309262 6.124347 3.357273 2.074356 45 H 3.480479 3.831551 6.766402 2.732966 2.038050 46 H 4.210498 4.649883 5.477943 2.605017 5.157841 47 H 3.467452 4.391934 6.575045 3.931241 5.952274 48 H 4.608091 3.475532 4.880060 3.343442 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400895 6.393844 0.000000 9 N 9.142141 11.203676 7.629444 0.000000 10 C 1.320518 1.357098 5.688190 9.888877 0.000000 11 C 2.202635 1.319045 5.642824 11.301987 2.083066 12 C 2.424725 3.598270 3.370547 10.047352 3.463700 13 C 3.299936 4.399369 2.972977 10.018948 4.284467 14 C 4.596135 5.887068 2.477998 10.049377 5.713206 15 C 5.726456 6.913519 3.170754 10.356401 6.764272 16 C 4.676546 6.406697 1.303203 8.889421 5.947621 17 C 5.975422 8.007208 2.305106 7.757368 7.291898 18 C 5.188842 7.325045 1.377267 6.860370 6.489282 19 C 8.204531 10.327885 6.484382 1.161955 9.037638 20 C 5.575120 7.814115 2.460772 5.391486 6.785889 21 C 6.483143 8.741927 3.729981 4.830108 7.650680 22 C 7.210698 9.459069 4.874386 3.508067 8.265144 23 C 7.144354 9.338936 5.086785 2.591488 8.099607 24 C 6.326060 8.471228 4.247743 3.511161 7.281054 25 C 5.489916 7.669955 2.867013 4.833461 6.583403 26 C 4.052592 4.377412 4.430648 11.359808 4.677870 27 C 4.432787 4.465473 5.192092 11.536371 4.800271 28 C 5.526322 5.056439 6.541478 12.852860 5.662858 29 C 6.218802 5.539676 7.211680 13.937237 6.347847 30 C 5.954713 5.464553 6.689221 13.801442 6.255264 31 C 4.940252 4.905898 5.362567 12.578075 5.471480 32 H 2.099149 2.149025 6.299686 9.571751 1.081551 33 H 3.231344 2.146615 6.146469 12.253226 3.143436 34 H 3.187571 4.945530 1.946077 8.173033 4.307429 35 H 5.079532 6.140741 3.321552 10.945193 6.141512 36 H 6.842152 8.897638 3.348334 7.711070 8.143273 37 H 6.846290 9.068760 4.070313 5.634066 8.042746 38 H 8.040153 10.272367 5.833912 3.486969 9.063656 39 H 6.593883 8.614358 4.888409 3.493189 7.423591 40 H 5.083904 7.150076 2.517596 5.649186 6.152366 41 H 4.212700 4.502220 4.937283 10.732070 4.582527 42 H 7.168649 6.268585 8.285432 14.940507 7.177312 43 H 6.750397 6.149138 7.447539 14.710353 7.029484 44 H 3.252656 3.966350 4.092026 10.983462 4.115275 45 H 2.499601 4.181590 2.757090 9.226303 3.733247 46 H 5.616745 6.922437 2.988391 9.630126 6.632282 47 H 6.621225 7.907314 3.466615 10.528630 7.723575 48 H 6.082941 6.931982 4.178310 11.320490 6.979506 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368274 1.552634 0.000000 14 C 4.789909 2.544335 1.564404 0.000000 15 C 5.876124 3.915067 2.558298 1.532825 0.000000 16 C 5.438844 2.965331 2.520206 1.502949 2.479451 17 C 7.199348 4.781340 4.814840 3.912039 4.671482 18 C 6.650011 4.379677 4.270406 3.668771 4.344789 19 C 10.339971 8.969248 8.934642 8.918505 9.256092 20 C 7.357538 5.361034 5.284904 4.931628 5.474786 21 C 8.350097 6.404453 6.529822 6.143842 6.764962 22 C 9.225867 7.485420 7.597334 7.341616 7.879007 23 C 9.221954 7.678011 7.633451 7.540954 7.927180 24 C 8.330831 6.832223 6.601518 6.595635 6.864954 25 C 7.356051 5.632115 5.344999 5.233719 5.555913 26 C 3.298950 2.513352 1.523504 2.534425 2.996702 27 C 3.692842 3.577508 2.531400 3.620876 3.664957 28 C 4.364695 4.718066 3.806381 4.768734 4.660619 29 C 4.694484 5.077070 4.349244 5.121833 5.100180 30 C 4.385034 4.390931 3.847891 4.419905 4.641336 31 C 3.694947 3.108596 2.562016 3.122309 3.617977 32 H 3.127293 4.449467 5.211951 6.614540 7.613456 33 H 1.081274 2.862499 3.565356 4.867864 5.896541 34 H 4.319601 2.641003 1.922196 2.495932 3.092953 35 H 4.923271 2.742588 2.168245 1.093959 2.155181 36 H 8.120592 5.739847 5.874186 4.948420 5.670939 37 H 8.597417 6.555572 6.819662 6.309435 7.043481 38 H 10.066419 8.347939 8.560009 8.273926 8.859050 39 H 8.575882 7.290196 6.944045 7.072383 7.207192 40 H 6.800366 5.141164 4.625460 4.606911 4.781968 41 H 3.958445 3.814234 2.720999 3.861315 3.816819 42 H 5.527208 6.124728 5.433033 6.173279 6.065523 43 H 5.046054 5.072062 4.696867 5.094052 5.354541 44 H 2.737173 1.091733 2.187180 2.822344 4.230732 45 H 3.304065 1.091687 2.177098 2.725871 4.169096 46 H 6.037625 4.212893 2.775798 2.166054 1.092270 47 H 6.835513 4.711343 3.511588 2.172277 1.093154 48 H 5.862115 4.238383 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719891 3.028167 2.501875 3.717027 1.401721 22 C 5.975394 4.405037 3.772714 2.451637 2.423070 23 C 6.323328 5.205048 4.268914 1.429534 2.800006 24 C 5.539159 4.940822 3.761742 2.452864 2.422913 25 C 4.155848 3.760972 2.484480 3.718940 1.401057 26 C 3.860926 6.241463 5.756238 10.303385 6.767304 27 C 4.871779 7.237150 6.558573 10.544729 7.379530 28 C 6.126221 8.528828 7.911002 11.881647 8.759520 29 C 6.573417 8.982528 8.552618 12.926349 9.551943 30 C 5.866610 8.207764 7.960505 12.739916 9.094978 31 C 4.524250 6.845518 6.606876 11.496170 7.764937 32 H 6.725866 7.877764 6.987799 8.813914 7.070884 33 H 5.727970 7.630240 7.210919 11.262495 8.065101 34 H 2.456059 4.205532 3.190606 7.111626 3.797168 35 H 2.118325 4.257904 4.329100 9.800715 5.699420 36 H 3.490891 1.080445 2.213722 6.603317 2.937510 37 H 4.826302 2.740792 2.728043 4.582950 2.161412 38 H 6.864653 5.070202 4.647976 2.671216 3.407151 39 H 6.181634 5.880394 4.631825 2.673889 3.406765 40 H 3.774264 4.029585 2.682803 4.594297 2.149950 41 H 4.890214 7.137731 6.282740 9.783463 6.917248 42 H 7.638276 10.049654 9.629619 13.945273 10.622949 43 H 6.510046 8.764544 8.659187 13.630695 9.868276 44 H 3.390491 5.145723 5.013308 9.889678 6.133423 45 H 2.544606 3.911690 3.527769 8.134119 4.477004 46 H 2.764365 4.799041 4.188175 8.567006 5.082393 47 H 2.690585 4.481855 4.391373 9.420269 5.574259 48 H 3.434104 5.704696 5.401279 10.236070 6.523420 21 22 23 24 25 21 C 0.000000 22 C 1.384586 0.000000 23 C 2.410646 1.401450 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411103 1.385688 0.000000 26 C 8.038627 9.082141 9.040801 7.933301 6.720620 27 C 8.709918 9.620551 9.380322 8.159945 7.072448 28 C 10.092809 11.004253 10.740709 9.499017 8.435208 29 C 10.848377 11.859532 11.722818 10.536115 9.391027 30 C 10.325797 11.436419 11.462139 10.369911 9.136553 31 C 8.970690 10.104633 10.190674 9.150082 7.885545 32 H 7.840408 8.285886 8.018235 7.258034 6.753614 33 H 9.088132 10.046892 10.095812 9.184157 8.130543 34 H 5.124192 6.015124 5.859969 4.742156 3.554174 35 H 6.800234 8.070058 8.399886 7.542151 6.167015 36 H 2.929698 4.249387 5.271436 5.282849 4.286904 37 H 1.085299 2.133441 3.389184 3.872045 3.401359 38 H 2.147944 1.084711 2.156489 3.406308 3.872409 39 H 3.871767 3.406649 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395171 2.144104 1.084245 41 H 8.265359 9.061336 8.689752 7.417580 6.431371 42 H 11.926150 12.926483 12.761288 11.554224 10.430761 43 H 11.052210 12.215084 12.324287 11.278322 10.012372 44 H 7.098601 8.256971 8.569966 7.790976 6.554245 45 H 5.418231 6.521707 6.823462 6.103124 4.910113 46 H 6.438667 7.423660 7.301273 6.143104 4.914333 47 H 6.771777 7.924888 8.077531 7.111284 5.801565 48 H 7.828312 8.929721 8.929486 7.816251 6.535115 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386309 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654304 5.645115 6.483839 7.257143 7.265033 33 H 3.118522 3.594304 4.004587 4.031065 3.601437 34 H 3.194575 3.607869 4.993092 5.875141 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295137 8.312995 9.599303 10.021864 9.202096 37 H 8.338183 9.150235 10.519438 11.160793 10.513889 38 H 10.060664 10.644302 12.029969 12.855661 12.386520 39 H 8.159233 8.201679 9.487518 10.617583 10.592901 40 H 5.900284 6.136260 7.476940 8.482122 8.319547 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727527 3.971586 4.907412 4.962246 4.031721 45 H 3.458956 4.487683 5.711457 6.130629 5.424677 46 H 3.320370 3.653659 4.738849 5.444895 5.226979 47 H 4.006633 4.726718 5.642010 5.964139 5.410567 48 H 2.663784 3.188630 3.929211 4.240277 3.854498 31 32 33 34 35 31 C 0.000000 32 H 6.514552 0.000000 33 H 3.113086 4.158739 0.000000 34 H 4.433457 4.937910 4.899500 0.000000 35 H 2.823116 7.116702 4.801458 3.496259 0.000000 36 H 7.842298 8.677289 8.559044 5.246705 5.201354 37 H 9.136211 8.297997 9.273603 5.652471 6.812400 38 H 11.039117 9.040051 10.893009 7.038750 8.940035 39 H 9.449483 7.313691 9.450536 5.027369 8.081419 40 H 7.127249 6.394449 7.532395 2.767036 5.623222 41 H 3.368334 5.285909 4.134737 3.165040 4.518033 42 H 3.389608 8.044786 4.798028 6.928785 6.055454 43 H 2.134964 8.059024 4.132739 6.554556 4.565500 44 H 2.791910 5.150432 2.706506 3.631940 2.574911 45 H 4.098061 4.579256 3.800000 2.544903 3.017896 46 H 4.248053 7.374735 6.209529 2.666768 3.061480 47 H 4.429973 8.567317 6.828806 3.905830 2.517678 48 H 3.069196 7.874708 5.717736 3.760586 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310134 0.000000 38 H 4.711467 2.459581 0.000000 39 H 6.297357 4.956762 4.300711 0.000000 40 H 4.757482 4.296998 4.956641 2.475661 0.000000 41 H 8.214721 8.816760 10.106741 7.357300 5.450458 42 H 11.084973 12.244138 13.927777 11.594633 9.501838 43 H 9.709112 11.156596 13.133701 11.553978 9.237487 44 H 6.037561 7.109413 9.066343 8.305647 6.107444 45 H 4.817841 5.517201 7.341697 6.676175 4.594590 46 H 5.810661 6.875694 8.450149 6.369364 4.032703 47 H 5.372523 6.960200 8.855894 7.529393 5.142504 48 H 6.701191 8.108441 9.920203 8.082004 5.695555 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456337 5.961571 4.511426 0.000000 45 H 4.563517 7.189301 6.073256 1.774091 0.000000 46 H 3.492809 6.401552 6.062535 4.763052 4.394185 47 H 4.895073 6.879762 5.990995 4.921324 4.816772 48 H 3.550839 5.138568 4.553015 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773811 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312741 0.0724253 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434303192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000042 -0.000026 0.000036 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1110 587. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000325 -0.000001365 -0.000001116 2 9 0.000000027 -0.000000427 -0.000000351 3 9 0.000001278 0.000001304 0.000000382 4 8 0.000000617 0.000000228 -0.000000278 5 7 -0.000001080 0.000000822 0.000000377 6 7 -0.000000461 0.000000446 0.000000836 7 7 -0.000000848 0.000001064 0.000001297 8 7 -0.000000360 -0.000000380 -0.000000432 9 7 -0.000000631 0.000000261 -0.000000002 10 6 -0.000001096 0.000000609 0.000000964 11 6 -0.000000987 -0.000000190 0.000001174 12 6 -0.000000365 -0.000000948 -0.000000202 13 6 -0.000000249 0.000001149 0.000000059 14 6 0.000000441 -0.000000669 -0.000000370 15 6 0.000000933 -0.000000061 -0.000000281 16 6 0.000000375 -0.000000306 -0.000000384 17 6 -0.000000362 -0.000000685 -0.000000903 18 6 0.000000122 -0.000000960 -0.000000534 19 6 0.000000381 -0.000000251 0.000000273 20 6 0.000000045 -0.000000643 -0.000000011 21 6 -0.000000417 -0.000000717 -0.000000789 22 6 0.000000109 -0.000000858 -0.000000603 23 6 -0.000000694 -0.000000008 0.000000120 24 6 -0.000000115 0.000000119 0.000000236 25 6 0.000000081 -0.000000160 -0.000000085 26 6 0.000000396 -0.000000009 0.000000163 27 6 0.000000770 0.000000611 0.000000309 28 6 0.000000188 0.000001145 0.000000940 29 6 0.000000962 0.000000678 -0.000000100 30 6 0.000000480 0.000000234 0.000000209 31 6 -0.000000077 0.000000436 0.000000176 32 1 -0.000001102 0.000001078 0.000001266 33 1 -0.000000721 0.000000564 0.000000587 34 1 0.000000111 0.000000085 0.000000417 35 1 -0.000000004 -0.000000454 -0.000000588 36 1 -0.000000208 -0.000001447 -0.000000906 37 1 -0.000000684 -0.000000991 -0.000000588 38 1 -0.000000629 -0.000000823 -0.000000313 39 1 0.000000305 0.000000374 0.000000255 40 1 0.000000306 0.000000157 -0.000000103 41 1 0.000000669 0.000000982 0.000000405 42 1 0.000000783 0.000000911 0.000000437 43 1 0.000000252 0.000000136 -0.000000018 44 1 -0.000000678 -0.000000174 -0.000000159 45 1 -0.000000619 -0.000000174 0.000000272 46 1 0.000001014 0.000000029 -0.000000545 47 1 0.000000964 -0.000000607 -0.000000922 48 1 0.000001102 -0.000000112 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000139 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 18 105 DE= 5.55D-11 DEPred=-4.53D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 Eigenvalues --- 0.00213 0.00252 0.00321 0.00361 0.00769 Eigenvalues --- 0.00980 0.01054 0.01340 0.01434 0.01636 Eigenvalues --- 0.01807 0.01885 0.02026 0.02063 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02194 Eigenvalues --- 0.02205 0.02213 0.02215 0.02237 0.02243 Eigenvalues --- 0.02262 0.02265 0.02296 0.02302 0.02374 Eigenvalues --- 0.02473 0.02495 0.02725 0.03216 0.04401 Eigenvalues --- 0.04754 0.04875 0.05119 0.05440 0.05540 Eigenvalues --- 0.05626 0.06023 0.06386 0.06595 0.07306 Eigenvalues --- 0.07754 0.08325 0.08498 0.09561 0.12666 Eigenvalues --- 0.15076 0.15526 0.15829 0.15935 0.15981 Eigenvalues --- 0.15997 0.16003 0.16004 0.16010 0.16015 Eigenvalues --- 0.16027 0.16092 0.16212 0.16771 0.18713 Eigenvalues --- 0.19110 0.19346 0.20920 0.21946 0.22114 Eigenvalues --- 0.22259 0.23009 0.23371 0.23625 0.23812 Eigenvalues --- 0.24137 0.24681 0.24804 0.24943 0.25006 Eigenvalues --- 0.25078 0.25239 0.25769 0.26166 0.26949 Eigenvalues --- 0.27799 0.29188 0.29514 0.30567 0.31483 Eigenvalues --- 0.31952 0.33781 0.34155 0.34453 0.34508 Eigenvalues --- 0.34542 0.34624 0.34719 0.34829 0.35351 Eigenvalues --- 0.35424 0.35455 0.35484 0.35497 0.35573 Eigenvalues --- 0.35670 0.35968 0.36148 0.36288 0.37055 Eigenvalues --- 0.39329 0.40550 0.41342 0.42601 0.42646 Eigenvalues --- 0.43123 0.43944 0.45539 0.45855 0.46772 Eigenvalues --- 0.46862 0.46992 0.47119 0.47385 0.47895 Eigenvalues --- 0.47996 0.48190 0.49317 0.52102 0.52573 Eigenvalues --- 0.53295 0.53923 0.54597 0.56293 0.59561 Eigenvalues --- 0.64071 0.67869 1.27229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.36599101D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43240 0.56760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54425 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87901 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 -0.00000 0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.099149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972131 6.683885 2 9 0 -2.022714 10.800295 2.799961 3 9 0 2.363349 9.401661 -0.057882 4 8 0 1.083664 8.433642 4.451397 5 7 0 1.115813 11.188027 5.100698 6 7 0 2.092492 10.915190 5.989036 7 7 0 2.736840 12.567165 4.584380 8 7 0 -0.483745 7.382300 6.488686 9 7 0 3.757618 4.217062 11.984188 10 6 0 3.038582 11.766974 5.638117 11 6 0 1.518632 12.169508 4.271779 12 6 0 -0.113281 10.433299 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348437 8.333697 4.370288 15 6 0 -1.349796 7.107174 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181506 7.280189 8.044544 18 6 0 -0.860945 7.037298 7.767576 19 6 0 2.977500 4.699701 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110930 6.377370 10.061338 22 6 0 0.818094 5.803886 10.912873 23 6 0 2.015373 5.291675 10.394974 24 6 0 2.267401 5.364825 9.019369 25 6 0 1.329221 5.937625 8.175657 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172039 9.309949 1.960955 28 6 0 1.278440 9.746374 0.649443 29 6 0 0.303693 10.525241 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436972 2.102816 32 1 0 3.979990 11.816104 6.168297 33 1 0 0.898799 12.558093 3.475562 34 1 0 0.937433 8.020062 5.322183 35 1 0 -2.212723 8.960743 4.132446 36 1 0 -2.731553 7.071910 8.950872 37 1 0 -1.022464 6.791985 10.479760 38 1 0 0.628953 5.756665 11.979922 39 1 0 3.195458 4.970142 8.619784 40 1 0 1.519432 5.989374 7.109483 41 1 0 1.954071 8.706415 2.404507 42 1 0 0.422934 10.848259 -0.982151 43 1 0 -1.610940 11.481375 0.373718 44 1 0 -0.936739 11.089841 4.817264 45 1 0 -0.268733 10.108207 6.135430 46 1 0 -0.459645 6.501018 3.633316 47 1 0 -2.235865 6.493285 3.632628 48 1 0 -1.352907 7.413220 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895336 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428746 3.910765 5.599857 2.830064 0.000000 6 N 5.889413 5.207526 6.239339 3.088713 1.348142 7 N 7.615183 5.381388 5.631208 4.453840 2.190054 8 N 2.554263 5.259070 7.418984 2.777164 4.355302 9 N 9.345457 12.692566 13.184669 9.037285 10.146719 10 C 7.175862 5.882714 6.204438 4.042414 2.078711 11 C 6.595906 4.072116 5.207733 3.765389 1.346356 12 C 4.081866 3.015544 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714429 3.809953 5.600356 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318387 9.529201 4.990240 5.899978 18 C 2.541609 6.339326 8.787723 4.090028 5.314919 19 C 8.186566 11.574893 12.281267 8.002257 9.145330 20 C 3.981020 7.626405 9.492822 4.770564 6.023309 21 C 4.698408 8.714631 10.847443 6.093173 7.018210 22 C 6.072019 9.942517 11.648574 6.981176 7.928367 23 C 6.761972 10.214464 11.237226 6.787204 7.975308 24 C 6.292202 9.307548 9.934874 5.628964 7.112792 25 C 4.977262 7.986185 8.992226 4.490046 6.088320 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348484 4.938827 5.162396 30 C 6.908513 2.342898 3.605784 4.790581 4.731323 31 C 5.588277 1.354314 4.064524 3.680152 3.700756 32 H 7.951314 6.957730 6.870834 4.772577 3.120538 33 H 6.798876 3.475850 4.959153 4.242349 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180703 35 H 2.836821 2.279379 6.220426 3.353466 4.120370 36 H 2.449981 7.227517 10.608648 6.054376 6.824110 37 H 4.422723 8.720457 11.371721 6.593328 7.268543 38 H 6.770981 10.804686 12.696569 8.003228 8.778408 39 H 7.117954 9.751428 9.779194 5.816438 7.441168 40 H 4.918270 7.366392 7.982920 3.637273 5.587854 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131605 43 H 7.345507 2.553446 4.506269 5.759951 5.464940 44 H 4.159713 2.309262 6.124344 3.357273 2.074354 45 H 3.480448 3.831553 6.766401 2.732968 2.038050 46 H 4.210511 4.649887 5.477953 2.605013 5.157841 47 H 3.467479 4.391936 6.575050 3.931239 5.952275 48 H 4.608107 3.475539 4.880063 3.343435 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400905 6.393855 0.000000 9 N 9.142177 11.203721 7.629445 0.000000 10 C 1.320518 1.357098 5.688201 9.888923 0.000000 11 C 2.202635 1.319046 5.642832 11.302022 2.083065 12 C 2.424727 3.598270 3.370552 10.047370 3.463700 13 C 3.299931 4.399370 2.972979 10.018956 4.284464 14 C 4.596133 5.887068 2.477995 10.049376 5.713205 15 C 5.726450 6.913521 3.170742 10.356382 6.764267 16 C 4.676543 6.406693 1.303203 8.889421 5.947619 17 C 5.975400 8.007183 2.305106 7.757366 7.291876 18 C 5.188838 7.325041 1.377267 6.860369 6.489279 19 C 8.204563 10.327923 6.484383 1.161955 9.037678 20 C 5.575126 7.814123 2.460772 5.391485 6.785898 21 C 6.483096 8.741878 3.729976 4.830108 7.650631 22 C 7.210666 9.459036 4.874382 3.508066 8.265110 23 C 7.144380 9.338965 5.086785 2.591488 8.099638 24 C 6.326141 8.471316 4.247748 3.511162 7.281146 25 C 5.489996 7.670037 2.867020 4.833462 6.583490 26 C 4.052584 4.377410 4.430648 11.359814 4.677862 27 C 4.432772 4.465469 5.192091 11.536374 4.800258 28 C 5.526307 5.056433 6.541476 12.852862 5.662843 29 C 6.218790 5.539669 7.211679 13.937241 6.347834 30 C 5.954705 5.464546 6.689221 13.801448 6.255253 31 C 4.940246 4.905893 5.362567 12.578082 5.471472 32 H 2.099149 2.149025 6.299698 9.571806 1.081551 33 H 3.231344 2.146615 6.146478 12.253259 3.143435 34 H 3.187572 4.945539 1.946078 8.173038 4.307434 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842125 8.897606 3.348333 7.711063 8.143244 37 H 6.846194 9.068659 4.070302 5.634067 8.042644 38 H 8.040090 10.272300 5.833906 3.486967 9.063588 39 H 6.594010 8.614498 4.888417 3.493189 7.423737 40 H 5.084040 7.150214 2.517607 5.649187 6.152511 41 H 4.212683 4.502218 4.937282 10.732071 4.582512 42 H 7.168637 6.268578 8.285431 14.940510 7.177298 43 H 6.750390 6.149130 7.447539 14.710359 7.029475 44 H 3.252660 3.966347 4.092031 10.983482 4.115275 45 H 2.499607 4.181590 2.757099 9.226324 3.733250 46 H 5.616737 6.922440 2.988374 9.630100 6.632278 47 H 6.621222 7.907316 3.466604 10.528608 7.723572 48 H 6.082933 6.931982 4.178298 11.320469 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965325 2.520204 1.502949 2.479451 17 C 7.199321 4.781317 4.814831 3.912039 4.671490 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.340001 8.969263 8.934648 8.918503 9.256074 20 C 7.357542 5.361034 5.284903 4.931626 5.474776 21 C 8.350050 6.404417 6.529799 6.143834 6.764961 22 C 9.225835 7.485395 7.597317 7.341609 7.879001 23 C 9.221977 7.678023 7.633455 7.540952 7.927164 24 C 8.330904 6.832269 6.601543 6.595638 6.864927 25 C 7.356121 5.632163 5.345026 5.233722 5.555886 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660625 29 C 4.694485 5.077069 4.349244 5.121834 5.100186 30 C 4.385032 4.390930 3.847890 4.419906 4.641342 31 C 3.694946 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862498 3.565363 4.867867 5.896550 34 H 4.319611 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120559 5.739821 5.874176 4.948420 5.670950 37 H 8.597322 6.555500 6.819618 6.309420 7.043487 38 H 10.066358 8.347894 8.559981 8.273917 8.859050 39 H 8.575999 7.290270 6.944087 7.072390 7.207158 40 H 6.800486 5.141250 4.625514 4.606919 4.781928 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065529 43 H 5.046051 5.072062 4.696866 5.094051 5.354546 44 H 2.737167 1.091734 2.187178 2.822342 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756234 10.303388 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960502 12.739920 9.094976 31 C 4.524248 6.845510 6.606872 11.496175 7.764936 32 H 6.725865 7.877744 6.987798 8.813961 7.070896 33 H 5.727965 7.630213 7.210913 11.262523 8.065104 34 H 2.456058 4.205526 3.190601 7.111629 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937507 37 H 4.826292 2.740802 2.728041 4.582951 2.161410 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181640 5.880388 4.631825 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783462 6.917243 42 H 7.638275 10.049650 9.629616 13.945274 10.622946 43 H 6.510043 8.764536 8.659183 13.630700 9.868274 44 H 3.390484 5.145700 5.013301 9.889695 6.133424 45 H 2.544600 3.911663 3.527761 8.134138 4.477007 46 H 2.764363 4.799046 4.188167 8.566980 5.082376 47 H 2.690588 4.481873 4.391373 9.420249 5.574251 48 H 3.434104 5.704704 5.401274 10.236050 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038605 9.082123 9.040803 7.933323 6.720643 27 C 8.709894 9.620531 9.380321 8.159965 7.072469 28 C 10.092786 11.004233 10.740707 9.499036 8.435227 29 C 10.848355 11.859513 11.722819 10.536134 9.391046 30 C 10.325776 11.436402 11.462141 10.369931 9.136573 31 C 8.970669 10.104617 10.190677 9.150103 7.885567 32 H 7.840359 8.285853 8.018272 7.258138 6.753709 33 H 9.088088 10.046862 10.095832 9.184224 8.130606 34 H 5.124168 6.015106 5.859971 4.742181 3.554203 35 H 6.800229 8.070055 8.399888 7.542158 6.167022 36 H 2.929707 4.249391 5.271430 5.282837 4.286892 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265334 9.061314 8.689751 7.417600 6.431393 42 H 11.926128 12.926464 12.761288 11.554242 10.430779 43 H 11.052190 12.215068 12.324289 11.278342 10.012391 44 H 7.098567 8.256949 8.569979 7.791021 6.554289 45 H 5.418192 6.521682 6.823477 6.103175 4.910167 46 H 6.438661 7.423649 7.301249 6.143067 4.914297 47 H 6.771788 7.924892 8.077513 7.111245 5.801527 48 H 7.828308 8.929713 8.929468 7.816225 6.535090 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645097 6.483818 7.257125 7.265020 33 H 3.118533 3.594320 4.004602 4.031077 3.601442 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295129 8.312989 9.599298 10.021859 9.202089 37 H 8.338141 9.150193 10.519397 11.160754 10.513850 38 H 10.060635 10.644270 12.029937 12.855631 12.386492 39 H 8.159272 8.201717 9.487554 10.617618 10.592937 40 H 5.900329 6.136305 7.476981 8.482161 8.319586 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320376 3.653667 4.738858 5.444905 5.226987 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937913 4.899513 0.000000 35 H 2.823115 7.116703 4.801457 3.496261 0.000000 36 H 7.842289 8.677263 8.559011 5.246697 5.201355 37 H 9.136171 8.297893 9.273513 5.652430 6.812387 38 H 11.039090 9.039980 10.892951 7.038723 8.940029 39 H 9.449521 7.313855 9.450644 5.027411 8.081430 40 H 7.127291 6.394603 7.532505 2.767102 5.623234 41 H 3.368335 5.285889 4.134753 3.165038 4.518034 42 H 3.389608 8.044767 4.798040 6.928784 6.055453 43 H 2.134963 8.059012 4.132741 6.554556 4.565498 44 H 2.791908 5.150434 2.706498 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017899 46 H 4.248060 7.374728 6.209542 2.666757 3.061480 47 H 4.429976 8.567314 6.828812 3.905825 2.517678 48 H 3.069203 7.874698 5.717748 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310161 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297341 4.956762 4.300709 0.000000 40 H 4.757464 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816718 10.106708 7.357339 5.450506 42 H 11.084969 12.244098 13.927747 11.594668 9.501874 43 H 9.709105 11.156558 13.133675 11.554013 9.237523 44 H 6.037535 7.109344 9.066302 8.305716 6.107520 45 H 4.817810 5.517123 7.341651 6.676252 4.594681 46 H 5.810669 6.875697 8.450144 6.369318 4.032649 47 H 5.372544 6.960229 8.855909 7.529340 5.142441 48 H 6.701202 8.108443 9.920199 8.081971 5.695520 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492817 6.401562 6.062543 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816772 48 H 3.550840 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436396340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000025 0.000015 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1283. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 1319. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 -0.000001180 -0.000000830 2 9 -0.000000067 -0.000000323 -0.000000233 3 9 0.000001012 0.000001386 0.000000609 4 8 0.000000276 0.000000351 0.000000181 5 7 -0.000000814 0.000000209 0.000000539 6 7 -0.000000759 0.000000429 0.000000846 7 7 -0.000001028 0.000000668 0.000001291 8 7 0.000000190 -0.000000393 -0.000000372 9 7 -0.000000246 0.000000119 0.000000185 10 6 -0.000000990 0.000000945 0.000000912 11 6 -0.000000632 0.000000681 0.000000750 12 6 -0.000000495 -0.000000087 0.000000176 13 6 0.000000118 -0.000000038 -0.000000008 14 6 0.000000277 -0.000000374 -0.000000410 15 6 0.000000897 -0.000000186 -0.000000574 16 6 0.000000041 -0.000000532 -0.000000569 17 6 -0.000000311 -0.000001106 -0.000000763 18 6 -0.000000123 -0.000000693 -0.000000435 19 6 -0.000000017 -0.000000165 0.000000279 20 6 -0.000000122 -0.000000537 -0.000000270 21 6 -0.000000525 -0.000000729 -0.000000526 22 6 -0.000000683 -0.000000553 -0.000000196 23 6 -0.000000183 -0.000000191 -0.000000103 24 6 0.000000172 0.000000104 -0.000000197 25 6 0.000000050 -0.000000033 -0.000000167 26 6 0.000000257 0.000000365 0.000000071 27 6 0.000000602 0.000000732 0.000000298 28 6 0.000000832 0.000000922 0.000000379 29 6 0.000000616 0.000000785 0.000000285 30 6 0.000000383 0.000000307 0.000000092 31 6 0.000000233 0.000000108 -0.000000071 32 1 -0.000001205 0.000000965 0.000001306 33 1 -0.000000785 0.000000436 0.000000669 34 1 0.000000179 0.000000212 0.000000063 35 1 0.000000188 -0.000000578 -0.000000534 36 1 -0.000000354 -0.000001413 -0.000000944 37 1 -0.000000639 -0.000001138 -0.000000565 38 1 -0.000000695 -0.000000862 -0.000000243 39 1 0.000000378 0.000000400 0.000000181 40 1 0.000000384 0.000000136 -0.000000080 41 1 0.000000668 0.000000904 0.000000411 42 1 0.000000823 0.000000931 0.000000337 43 1 0.000000322 0.000000131 -0.000000039 44 1 -0.000000646 -0.000000266 0.000000042 45 1 -0.000000641 -0.000000286 0.000000143 46 1 0.000001039 0.000000010 -0.000000472 47 1 0.000001042 -0.000000502 -0.000000890 48 1 0.000001050 -0.000000072 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001413 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 0.000000300 RMS 0.000000046 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 18 106 DE= -4.23D-11 DEPred=-6.10D-11 R= 6.93D-01 Trust test= 6.93D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00156 0.00240 0.00322 0.00345 0.00770 Eigenvalues --- 0.00975 0.01093 0.01340 0.01467 0.01639 Eigenvalues --- 0.01807 0.01886 0.02032 0.02062 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02206 0.02212 0.02215 0.02237 0.02244 Eigenvalues --- 0.02261 0.02266 0.02294 0.02306 0.02376 Eigenvalues --- 0.02468 0.02495 0.02722 0.03219 0.04399 Eigenvalues --- 0.04766 0.04835 0.05123 0.05446 0.05549 Eigenvalues --- 0.05628 0.06023 0.06405 0.06640 0.07340 Eigenvalues --- 0.07790 0.08367 0.08487 0.09567 0.12682 Eigenvalues --- 0.15243 0.15536 0.15857 0.15935 0.15993 Eigenvalues --- 0.16000 0.16003 0.16004 0.16012 0.16016 Eigenvalues --- 0.16035 0.16089 0.16237 0.16842 0.18729 Eigenvalues --- 0.19121 0.19383 0.20842 0.21955 0.22171 Eigenvalues --- 0.22251 0.23008 0.23396 0.23693 0.23852 Eigenvalues --- 0.24137 0.24706 0.24804 0.24951 0.25007 Eigenvalues --- 0.25083 0.25248 0.25820 0.26204 0.27286 Eigenvalues --- 0.27851 0.29177 0.29568 0.30609 0.31511 Eigenvalues --- 0.32085 0.33799 0.34179 0.34446 0.34515 Eigenvalues --- 0.34590 0.34699 0.34782 0.34831 0.35349 Eigenvalues --- 0.35426 0.35455 0.35490 0.35499 0.35573 Eigenvalues --- 0.35671 0.35972 0.36163 0.36293 0.37220 Eigenvalues --- 0.39339 0.40683 0.41622 0.42551 0.42898 Eigenvalues --- 0.43098 0.43991 0.45542 0.45884 0.46666 Eigenvalues --- 0.46838 0.46980 0.47095 0.47404 0.47899 Eigenvalues --- 0.47946 0.48203 0.49556 0.52174 0.52965 Eigenvalues --- 0.53366 0.53972 0.54595 0.56286 0.59514 Eigenvalues --- 0.64079 0.67864 1.27370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.70345515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72985 0.27015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 0.00000 -0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 -0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 -0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 -0.00000 0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R48 2.62806 -0.00000 -0.00000 0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 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-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D121 3.13844 0.00000 -0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.851953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961300 7.972125 6.683883 2 9 0 -2.022713 10.800300 2.799963 3 9 0 2.363344 9.401655 -0.057885 4 8 0 1.083662 8.433639 4.451395 5 7 0 1.115819 11.188023 5.100697 6 7 0 2.092496 10.915184 5.989036 7 7 0 2.736851 12.567154 4.584378 8 7 0 -0.483747 7.382303 6.488688 9 7 0 3.757623 4.217076 11.984190 10 6 0 3.038590 11.766964 5.638116 11 6 0 1.518642 12.169501 4.271777 12 6 0 -0.113278 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348439 8.333699 4.370289 15 6 0 -1.349803 7.107178 3.450946 16 6 0 -1.467942 7.888971 5.800950 17 6 0 -2.181510 7.280182 8.044542 18 6 0 -0.860947 7.037297 7.767576 19 6 0 2.977504 4.699711 11.271017 20 6 0 0.126032 6.446917 8.681545 21 6 0 -0.110940 6.377352 10.061337 22 6 0 0.818085 5.803871 10.912872 23 6 0 2.015375 5.291682 10.394975 24 6 0 2.267412 5.364850 9.019373 25 6 0 1.329230 5.937647 8.175661 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172036 9.309946 1.960953 28 6 0 1.278437 9.746372 0.649441 29 6 0 0.303690 10.525241 0.045847 30 6 0 -0.815981 10.874537 0.793111 31 6 0 -0.919922 10.436974 2.102818 32 1 0 3.979997 11.816091 6.168296 33 1 0 0.898810 12.558087 3.475559 34 1 0 0.937431 8.020061 5.322183 35 1 0 -2.212724 8.960748 4.132449 36 1 0 -2.731557 7.071900 8.950868 37 1 0 -1.022482 6.791950 10.479756 38 1 0 0.628937 5.756636 11.979919 39 1 0 3.195477 4.970183 8.619790 40 1 0 1.519448 5.989410 7.109488 41 1 0 1.954067 8.706409 2.404504 42 1 0 0.422931 10.848259 -0.982152 43 1 0 -1.610939 11.481380 0.373720 44 1 0 -0.936734 11.089843 4.817265 45 1 0 -0.268729 10.108207 6.135431 46 1 0 -0.459653 6.501019 3.633314 47 1 0 -2.235873 6.493291 3.632628 48 1 0 -1.352915 7.413224 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895340 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428754 3.910765 5.599857 2.830063 0.000000 6 N 5.889420 5.207527 6.239342 3.088714 1.348142 7 N 7.615191 5.381390 5.631207 4.453837 2.190054 8 N 2.554263 5.259069 7.418984 2.777164 4.355299 9 N 9.345457 12.692563 13.184668 9.037282 10.146709 10 C 7.175870 5.882715 6.204439 4.042413 2.078711 11 C 6.595915 4.072117 5.207731 3.765386 1.346356 12 C 4.081874 3.015544 5.818299 2.420415 1.442326 13 C 4.030194 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840992 15 C 3.714424 3.809953 5.600355 2.946549 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248519 17 C 1.714132 6.318390 9.529201 4.990242 5.899985 18 C 2.541609 6.339327 8.787724 4.090028 5.314920 19 C 8.186567 11.574891 12.281266 8.002256 9.145322 20 C 3.981020 7.626405 9.492822 4.770564 6.023307 21 C 4.698408 8.714636 10.847448 6.093179 7.018221 22 C 6.072019 9.942521 11.648578 6.981181 7.928373 23 C 6.761973 10.214462 11.237226 6.787203 7.975300 24 C 6.292203 9.307542 9.934868 5.628956 7.112772 25 C 4.977263 7.986178 8.992220 4.490037 6.088300 26 C 5.254879 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681718 29 C 7.825732 3.615655 2.348485 4.938827 5.162397 30 C 6.908516 2.342898 3.605784 4.790582 4.731323 31 C 5.588280 1.354314 4.064524 3.680152 3.700756 32 H 7.951321 6.957731 6.870837 4.772577 3.120538 33 H 6.798885 3.475851 4.959148 4.242346 2.136643 34 H 4.129968 4.780562 5.734732 0.975039 3.180701 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227521 10.608648 6.054378 6.824118 37 H 4.422723 8.720467 11.371731 6.593339 7.268567 38 H 6.770981 10.804692 12.696577 8.003236 8.778422 39 H 7.117955 9.751417 9.779183 5.816425 7.441137 40 H 4.918271 7.366381 7.982908 3.637255 5.587820 41 H 6.558437 4.511712 2.591184 2.240931 3.759059 42 H 8.859642 4.504206 2.590779 5.982507 6.131605 43 H 7.345510 2.553446 4.506269 5.759951 5.464941 44 H 4.159723 2.309262 6.124344 3.357273 2.074355 45 H 3.480457 3.831552 6.766401 2.732968 2.038050 46 H 4.210506 4.649886 5.477951 2.605014 5.157841 47 H 3.467470 4.391935 6.575049 3.931239 5.952274 48 H 4.608102 3.475537 4.880062 3.343436 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400901 6.393851 0.000000 9 N 9.142165 11.203705 7.629445 0.000000 10 C 1.320518 1.357098 5.688196 9.888907 0.000000 11 C 2.202635 1.319046 5.642829 11.302010 2.083065 12 C 2.424726 3.598270 3.370550 10.047364 3.463700 13 C 3.299932 4.399369 2.972978 10.018953 4.284464 14 C 4.596134 5.887068 2.477996 10.049376 5.713205 15 C 5.726451 6.913519 3.170745 10.356387 6.764267 16 C 4.676544 6.406694 1.303203 8.889422 5.947619 17 C 5.975406 8.007190 2.305106 7.757367 7.291882 18 C 5.188838 7.325041 1.377267 6.860370 6.489279 19 C 8.204551 10.327910 6.484383 1.161955 9.037664 20 C 5.575123 7.814119 2.460772 5.391486 6.785894 21 C 6.483107 8.741890 3.729977 4.830108 7.650643 22 C 7.210673 9.459043 4.874384 3.508066 8.265117 23 C 7.144370 9.338954 5.086786 2.591488 8.099627 24 C 6.326116 8.471289 4.247747 3.511162 7.281118 25 C 5.489971 7.670012 2.867018 4.833462 6.583463 26 C 4.052586 4.377410 4.430647 11.359812 4.677863 27 C 4.432775 4.465468 5.192091 11.536372 4.800259 28 C 5.526309 5.056433 6.541476 12.852860 5.662844 29 C 6.218792 5.539669 7.211679 13.937239 6.347836 30 C 5.954707 5.464546 6.689221 13.801446 6.255255 31 C 4.940247 4.905894 5.362567 12.578080 5.471473 32 H 2.099149 2.149024 6.299693 9.571787 1.081551 33 H 3.231344 2.146615 6.146474 12.253248 3.143435 34 H 3.187571 4.945536 1.946077 8.173037 4.307431 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842133 8.897615 3.348333 7.711066 8.143252 37 H 6.846219 9.068685 4.070305 5.634067 8.042671 38 H 8.040105 10.272316 5.833907 3.486968 9.063605 39 H 6.593972 8.614456 4.888415 3.493189 7.423693 40 H 5.083999 7.150173 2.517604 5.649188 6.152468 41 H 4.212686 4.502216 4.937282 10.732070 4.582513 42 H 7.168639 6.268578 8.285431 14.940509 7.177300 43 H 6.750392 6.149132 7.447539 14.710357 7.029476 44 H 3.252659 3.966348 4.092029 10.983476 4.115275 45 H 2.499606 4.181590 2.757096 9.226318 3.733250 46 H 5.616738 6.922438 2.988378 9.630107 6.632277 47 H 6.621222 7.907315 3.466607 10.528615 7.723572 48 H 6.082934 6.931981 4.178301 11.320475 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965326 2.520204 1.502949 2.479451 17 C 7.199328 4.781323 4.814833 3.912039 4.671488 18 C 6.650005 4.379671 4.270402 3.668770 4.344786 19 C 10.339991 8.969258 8.934646 8.918504 9.256079 20 C 7.357539 5.361033 5.284902 4.931627 5.474778 21 C 8.350061 6.404426 6.529805 6.143836 6.764961 22 C 9.225842 7.485400 7.597321 7.341611 7.879003 23 C 9.221968 7.678018 7.633454 7.540953 7.927168 24 C 8.330882 6.832255 6.601535 6.595637 6.864934 25 C 7.356099 5.632149 5.345018 5.233721 5.555893 26 C 3.298951 2.513351 1.523503 2.534425 2.996704 27 C 3.692844 3.577505 2.531400 3.620877 3.664961 28 C 4.364696 4.718063 3.806380 4.768734 4.660624 29 C 4.694484 5.077069 4.349244 5.121834 5.100186 30 C 4.385032 4.390930 3.847890 4.419906 4.641341 31 C 3.694946 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862499 3.565361 4.867866 5.896548 34 H 4.319607 2.641004 1.922197 2.495932 3.092947 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120568 5.739828 5.874179 4.948420 5.670947 37 H 8.597347 6.555519 6.819629 6.309424 7.043485 38 H 10.066373 8.347905 8.559988 8.273920 8.859050 39 H 8.575964 7.290248 6.944075 7.072388 7.207167 40 H 6.800451 5.141225 4.625498 4.606917 4.781938 41 H 3.958447 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065528 43 H 5.046051 5.072062 4.696866 5.094052 5.354546 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037629 4.212890 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862117 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609417 5.698431 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719888 3.028171 2.501874 3.717028 1.401720 22 C 5.975392 4.405040 3.772714 2.451638 2.423070 23 C 6.323328 5.205047 4.268914 1.429535 2.800006 24 C 5.539161 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760968 2.484479 3.718941 1.401057 26 C 3.860924 6.241458 5.756235 10.303387 6.767302 27 C 4.871779 7.237146 6.558569 10.544728 7.379527 28 C 6.126220 8.528824 7.910998 11.881645 8.759516 29 C 6.573416 8.982525 8.552616 12.926350 9.551940 30 C 5.866609 8.207759 7.960502 12.739918 9.094976 31 C 4.524249 6.845512 6.606873 11.496173 7.764936 32 H 6.725864 7.877750 6.987797 8.813945 7.070891 33 H 5.727966 7.630220 7.210914 11.262513 8.065102 34 H 2.456059 4.205527 3.190602 7.111628 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080444 2.213721 6.603314 2.937508 37 H 4.826295 2.740800 2.728041 4.582951 2.161411 38 H 6.864650 5.070206 4.647976 2.671217 3.407150 39 H 6.181639 5.880390 4.631825 2.673888 3.406765 40 H 3.774268 4.029579 2.682802 4.594298 2.149950 41 H 4.890214 7.137727 6.282737 9.783461 6.917244 42 H 7.638275 10.049652 9.629617 13.945273 10.622947 43 H 6.510044 8.764539 8.659184 13.630698 9.868274 44 H 3.390486 5.145707 5.013303 9.889689 6.133424 45 H 2.544601 3.911670 3.527763 8.134132 4.477006 46 H 2.764363 4.799044 4.188169 8.566987 5.082380 47 H 2.690587 4.481867 4.391373 9.420255 5.574253 48 H 3.434103 5.704701 5.401275 10.236055 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038610 9.082128 9.040802 7.933316 6.720636 27 C 8.709900 9.620535 9.380320 8.159959 7.072462 28 C 10.092791 11.004237 10.740706 9.499029 8.435221 29 C 10.848360 11.859518 11.722818 10.536128 9.391040 30 C 10.325781 11.436406 11.462140 10.369925 9.136567 31 C 8.970675 10.104621 10.190676 9.150097 7.885560 32 H 7.840371 8.285860 8.018259 7.258106 6.753680 33 H 9.088099 10.046869 10.095825 9.184204 8.130587 34 H 5.124174 6.015110 5.859969 4.742173 3.554194 35 H 6.800230 8.070056 8.399887 7.542156 6.167020 36 H 2.929705 4.249390 5.271432 5.282840 4.286895 37 H 1.085299 2.133442 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265340 9.061319 8.689750 7.417593 6.431386 42 H 11.926134 12.926468 12.761287 11.554236 10.430773 43 H 11.052195 12.215072 12.324288 11.278336 10.012385 44 H 7.098576 8.256955 8.569975 7.791008 6.554277 45 H 5.418202 6.521688 6.823472 6.103160 4.910152 46 H 6.438662 7.423651 7.301255 6.143077 4.914306 47 H 6.771785 7.924891 8.077519 7.111256 5.801538 48 H 7.828308 8.929714 8.929473 7.816231 6.535096 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654295 5.645099 6.483820 7.257128 7.265022 33 H 3.118530 3.594315 4.004597 4.031073 3.601441 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295131 8.312990 9.599299 10.021861 9.202091 37 H 8.338152 9.150204 10.519407 11.160764 10.513860 38 H 10.060643 10.644278 12.029945 12.855639 12.386499 39 H 8.159260 8.201705 9.487543 10.617607 10.592926 40 H 5.900316 6.136292 7.476968 8.482149 8.319574 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320375 3.653665 4.738857 5.444903 5.226986 47 H 4.006635 4.726721 5.642013 5.964143 5.410570 48 H 2.663786 3.188632 3.929214 4.240283 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937910 4.899509 0.000000 35 H 2.823116 7.116702 4.801457 3.496261 0.000000 36 H 7.842292 8.677271 8.559020 5.246699 5.201355 37 H 9.136182 8.297920 9.273536 5.652441 6.812391 38 H 11.039097 9.039998 10.892966 7.038730 8.940031 39 H 9.449510 7.313805 9.450612 5.027398 8.081427 40 H 7.127279 6.394557 7.532473 2.767083 5.623230 41 H 3.368335 5.285891 4.134749 3.165039 4.518034 42 H 3.389608 8.044770 4.798036 6.928784 6.055454 43 H 2.134963 8.059014 4.132740 6.554556 4.565498 44 H 2.791907 5.150434 2.706500 3.631942 2.574911 45 H 4.098061 4.579260 3.799997 2.544907 3.017899 46 H 4.248059 7.374728 6.209539 2.666760 3.061480 47 H 4.429976 8.567313 6.828811 3.905827 2.517678 48 H 3.069202 7.874699 5.717745 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310154 0.000000 38 H 4.711474 2.459583 0.000000 39 H 6.297345 4.956762 4.300710 0.000000 40 H 4.757469 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816728 10.106716 7.357327 5.450491 42 H 11.084971 12.244109 13.927754 11.594657 9.501863 43 H 9.709108 11.156568 13.133682 11.554003 9.237512 44 H 6.037543 7.109363 9.066313 8.305696 6.107498 45 H 4.817818 5.517143 7.341663 6.676230 4.594655 46 H 5.810666 6.875696 8.450145 6.369330 4.032663 47 H 5.372538 6.960221 8.855905 7.529355 5.142459 48 H 6.701199 8.108442 9.920200 8.081980 5.695529 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563516 7.189301 6.073256 1.774091 0.000000 46 H 3.492816 6.401560 6.062541 4.763050 4.394183 47 H 4.895077 6.879766 5.990999 4.921323 4.816772 48 H 3.550840 5.138574 4.553022 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436836922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000005 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2870 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2355 1319. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000128 -0.000001152 -0.000000905 2 9 -0.000000040 -0.000000342 -0.000000241 3 9 0.000001055 0.000001379 0.000000578 4 8 0.000000233 0.000000356 0.000000137 5 7 -0.000000638 0.000000384 0.000000462 6 7 -0.000000869 0.000000428 0.000000733 7 7 -0.000001059 0.000000928 0.000001016 8 7 0.000000057 -0.000000403 -0.000000319 9 7 -0.000000243 0.000000093 0.000000208 10 6 -0.000000981 0.000000691 0.000001203 11 6 -0.000000937 0.000000447 0.000000848 12 6 -0.000000511 -0.000000141 0.000000155 13 6 0.000000100 0.000000224 -0.000000000 14 6 0.000000326 -0.000000370 -0.000000396 15 6 0.000000903 -0.000000232 -0.000000591 16 6 0.000000091 -0.000000570 -0.000000503 17 6 -0.000000206 -0.000001086 -0.000000777 18 6 -0.000000062 -0.000000692 -0.000000526 19 6 -0.000000363 0.000000070 -0.000000067 20 6 -0.000000114 -0.000000517 -0.000000367 21 6 -0.000000385 -0.000000794 -0.000000367 22 6 -0.000000242 -0.000000708 -0.000000320 23 6 -0.000000256 -0.000000165 -0.000000050 24 6 0.000000040 0.000000069 0.000000153 25 6 0.000000201 -0.000000152 -0.000000077 26 6 0.000000342 0.000000252 0.000000110 27 6 0.000000578 0.000000753 0.000000295 28 6 0.000000679 0.000000984 0.000000460 29 6 0.000000725 0.000000732 0.000000247 30 6 0.000000419 0.000000312 0.000000020 31 6 0.000000196 0.000000079 0.000000058 32 1 -0.000001093 0.000001005 0.000001334 33 1 -0.000000688 0.000000429 0.000000745 34 1 0.000000200 0.000000183 0.000000091 35 1 0.000000173 -0.000000580 -0.000000541 36 1 -0.000000384 -0.000001420 -0.000000891 37 1 -0.000000687 -0.000001066 -0.000000557 38 1 -0.000000699 -0.000000802 -0.000000372 39 1 0.000000267 0.000000409 0.000000179 40 1 0.000000347 0.000000114 -0.000000085 41 1 0.000000655 0.000000926 0.000000398 42 1 0.000000810 0.000000930 0.000000362 43 1 0.000000293 0.000000139 -0.000000042 44 1 -0.000000582 -0.000000307 0.000000059 45 1 -0.000000625 -0.000000244 0.000000055 46 1 0.000001021 0.000000022 -0.000000478 47 1 0.000001028 -0.000000518 -0.000000892 48 1 0.000001053 -0.000000078 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001420 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 0.000000244 RMS 0.000000043 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 18 107 DE= 4.09D-12 DEPred=-7.85D-12 R=-5.21D-01 Trust test=-5.21D-01 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00208 0.00255 0.00321 0.00358 0.00769 Eigenvalues --- 0.00980 0.01062 0.01337 0.01442 0.01638 Eigenvalues --- 0.01807 0.01885 0.02027 0.02063 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02215 0.02237 0.02243 Eigenvalues --- 0.02262 0.02265 0.02296 0.02305 0.02374 Eigenvalues --- 0.02474 0.02495 0.02722 0.03216 0.04403 Eigenvalues --- 0.04756 0.04854 0.05113 0.05435 0.05535 Eigenvalues --- 0.05626 0.06019 0.06385 0.06604 0.07291 Eigenvalues --- 0.07771 0.08347 0.08514 0.09560 0.12667 Eigenvalues --- 0.15044 0.15523 0.15833 0.15932 0.15981 Eigenvalues --- 0.15997 0.16004 0.16004 0.16009 0.16014 Eigenvalues --- 0.16030 0.16094 0.16206 0.16759 0.18697 Eigenvalues --- 0.19128 0.19354 0.20926 0.21953 0.22136 Eigenvalues --- 0.22266 0.23002 0.23371 0.23628 0.23796 Eigenvalues --- 0.24133 0.24676 0.24801 0.24944 0.25006 Eigenvalues --- 0.25081 0.25242 0.25780 0.26172 0.26984 Eigenvalues --- 0.27761 0.29204 0.29513 0.30587 0.31570 Eigenvalues --- 0.32040 0.33764 0.34077 0.34440 0.34512 Eigenvalues --- 0.34557 0.34637 0.34716 0.34829 0.35352 Eigenvalues --- 0.35424 0.35456 0.35491 0.35498 0.35579 Eigenvalues --- 0.35670 0.35968 0.36146 0.36258 0.37067 Eigenvalues --- 0.39345 0.40570 0.41400 0.42608 0.42692 Eigenvalues --- 0.43152 0.43944 0.45541 0.45857 0.46761 Eigenvalues --- 0.46865 0.46993 0.47145 0.47406 0.47904 Eigenvalues --- 0.48099 0.48192 0.49319 0.52149 0.52690 Eigenvalues --- 0.53262 0.53943 0.54596 0.56300 0.59563 Eigenvalues --- 0.64032 0.67830 1.27259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.30555937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07508241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07679 A54 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 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2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11005 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04571 D14 -1.58682 0.00000 0.00000 0.00000 0.00000 -1.58682 D15 2.55026 -0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 -0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D30 0.89635 0.00000 0.00000 0.00000 0.00000 0.89635 D31 3.01551 0.00000 0.00000 0.00000 0.00000 3.01551 D32 -1.15456 0.00000 0.00000 0.00000 0.00000 -1.15455 D33 3.02986 0.00000 0.00000 0.00000 0.00000 3.02986 D34 -1.13417 0.00000 0.00000 0.00000 0.00000 -1.13417 D35 0.97895 0.00000 0.00000 0.00000 0.00000 0.97895 D36 -1.16443 -0.00000 0.00000 0.00000 0.00000 -1.16442 D37 0.95473 -0.00000 0.00000 0.00000 0.00000 0.95473 D38 3.06785 -0.00000 0.00000 0.00000 0.00000 3.06785 D39 -1.04156 -0.00000 0.00000 0.00000 0.00000 -1.04156 D40 1.08681 0.00000 0.00000 0.00000 0.00000 1.08682 D41 -3.13242 -0.00000 0.00000 0.00000 0.00000 -3.13241 D42 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D43 -1.02862 0.00000 0.00000 0.00000 0.00000 -1.02862 D44 1.03533 -0.00000 0.00000 0.00000 0.00000 1.03534 D45 1.02089 -0.00000 0.00000 0.00000 0.00000 1.02089 D46 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D47 -1.06997 -0.00000 0.00000 0.00000 0.00000 -1.06997 D48 -0.02019 -0.00000 0.00000 -0.00000 -0.00000 -0.02019 D49 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D50 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 D51 -1.06029 0.00000 0.00000 -0.00000 -0.00000 -1.06029 D52 -2.11725 -0.00000 0.00000 -0.00000 -0.00000 -2.11725 D53 1.04342 -0.00000 0.00000 -0.00000 -0.00000 1.04342 D54 1.00218 -0.00000 0.00000 0.00000 0.00000 1.00219 D55 3.09864 -0.00000 0.00000 0.00000 0.00000 3.09864 D56 -1.09101 -0.00000 0.00000 0.00000 0.00000 -1.09100 D57 -1.13589 0.00000 0.00000 0.00000 0.00000 -1.13588 D58 0.96057 0.00000 0.00000 0.00001 0.00001 0.96057 D59 3.05411 0.00000 0.00000 0.00000 0.00000 3.05411 D60 3.08133 -0.00000 0.00000 0.00000 0.00000 3.08133 D61 -1.10540 -0.00000 0.00000 0.00000 0.00000 -1.10540 D62 0.98814 -0.00000 0.00000 0.00000 0.00000 0.98814 D63 2.35881 -0.00000 0.00000 -0.00002 -0.00002 2.35878 D64 -0.80879 -0.00000 0.00000 -0.00002 -0.00002 -0.80881 D65 -1.77702 -0.00000 0.00000 -0.00002 -0.00002 -1.77704 D66 1.33857 -0.00000 0.00000 -0.00002 -0.00002 1.33856 D67 0.29799 -0.00000 0.00000 -0.00002 -0.00002 0.29797 D68 -2.86960 -0.00000 0.00000 -0.00002 -0.00002 -2.86962 D69 -0.01263 0.00000 0.00000 -0.00000 -0.00000 -0.01263 D70 -3.13739 0.00000 0.00000 0.00000 0.00000 -3.13739 D71 3.10206 -0.00000 0.00000 -0.00001 -0.00001 3.10205 D72 -0.02270 -0.00000 0.00000 -0.00000 -0.00000 -0.02270 D73 2.87209 -0.00000 0.00000 -0.00005 -0.00005 2.87204 D74 -0.27218 -0.00000 0.00000 -0.00005 -0.00005 -0.27223 D75 -0.28719 -0.00000 0.00000 -0.00006 -0.00006 -0.28725 D76 2.85172 -0.00000 0.00000 -0.00006 -0.00006 2.85167 D77 3.12732 -0.00000 0.00000 -0.00000 -0.00000 3.12732 D78 -0.03457 -0.00000 0.00000 -0.00001 -0.00001 -0.03457 D79 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D80 3.10967 -0.00000 0.00000 -0.00000 -0.00000 3.10967 D81 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D82 0.00395 -0.00000 0.00000 0.00000 0.00000 0.00395 D83 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D84 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D85 0.00627 -0.00000 0.00000 0.00000 0.00000 0.00627 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11526 0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D90 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D93 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00526 0.00000 0.00000 -0.00000 -0.00000 -0.00526 D96 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.12425 0.00000 0.00000 -0.00000 -0.00000 -3.12425 D102 0.01265 0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.009643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972138 6.683885 2 9 0 -2.022717 10.800285 2.799958 3 9 0 2.363361 9.401677 -0.057875 4 8 0 1.083669 8.433647 4.451400 5 7 0 1.115801 11.188034 5.100699 6 7 0 2.092484 10.915202 5.989034 7 7 0 2.736814 12.567190 4.584386 8 7 0 -0.483742 7.382291 6.488682 9 7 0 3.757607 4.217040 11.984186 10 6 0 3.038566 11.766996 5.638118 11 6 0 1.518610 12.169523 4.271785 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348431 8.333689 4.370284 15 6 0 -1.349779 7.107165 3.450944 16 6 0 -1.467936 7.888965 5.800946 17 6 0 -2.181499 7.280197 8.044546 18 6 0 -0.860940 7.037298 7.767575 19 6 0 2.977492 4.699683 11.271013 20 6 0 0.126035 6.446913 8.681543 21 6 0 -0.110905 6.377418 10.061343 22 6 0 0.818116 5.803929 10.912878 23 6 0 2.015369 5.291662 10.394972 24 6 0 2.267373 5.364762 9.019360 25 6 0 1.329197 5.937567 8.175648 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172046 9.309957 1.960958 28 6 0 1.278448 9.746384 0.649447 29 6 0 0.303697 10.525246 0.045850 30 6 0 -0.815979 10.874532 0.793110 31 6 0 -0.919921 10.436968 2.102816 32 1 0 3.979974 11.816132 6.168296 33 1 0 0.898772 12.558107 3.475571 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212720 8.960730 4.132439 36 1 0 -2.731544 7.071921 8.950875 37 1 0 -1.022415 6.792080 10.479768 38 1 0 0.628995 5.756749 11.979933 39 1 0 3.195410 4.970034 8.619770 40 1 0 1.519389 5.989278 7.109468 41 1 0 1.954080 8.706426 2.404512 42 1 0 0.422939 10.848266 -0.982149 43 1 0 -1.610941 11.481369 0.373716 44 1 0 -0.936750 11.089834 4.817266 45 1 0 -0.268737 10.108204 6.135432 46 1 0 -0.459627 6.501013 3.633320 47 1 0 -2.235847 6.493274 3.632621 48 1 0 -1.352885 7.413210 2.401903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428732 3.910762 5.599854 2.830066 0.000000 6 N 5.889403 5.207523 6.239331 3.088712 1.348142 7 N 7.615168 5.381383 5.631211 4.453847 2.190054 8 N 2.554264 5.259070 7.418984 2.777165 4.355309 9 N 9.345454 12.692570 13.184674 9.037289 10.146738 10 C 7.175851 5.882709 6.204432 4.042418 2.078711 11 C 6.595890 4.072111 5.207738 3.765396 1.346356 12 C 4.081852 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840994 15 C 3.714438 3.809956 5.600357 2.946546 5.045222 16 C 1.736837 4.217760 7.161907 2.937455 4.248518 17 C 1.714133 6.318381 9.529200 4.990238 5.899968 18 C 2.541608 6.339323 8.787723 4.090026 5.314917 19 C 8.186564 11.574896 12.281271 8.002261 9.145347 20 C 3.981020 7.626404 9.492823 4.770564 6.023314 21 C 4.698408 8.714614 10.847429 6.093156 7.018178 22 C 6.072019 9.942504 11.648562 6.981163 7.928344 23 C 6.761970 10.214466 11.237230 6.787207 7.975321 24 C 6.292199 9.307565 9.934893 5.628985 7.112842 25 C 4.977259 7.986201 8.992245 4.490070 6.088371 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681715 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908508 2.342898 3.605784 4.790582 4.731319 31 C 5.588271 1.354314 4.064524 3.680152 3.700752 32 H 7.951305 6.957726 6.870826 4.772580 3.120538 33 H 6.798857 3.475843 4.959164 4.242358 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180709 35 H 2.836821 2.279379 6.220424 3.353466 4.120372 36 H 2.449983 7.227511 10.608647 6.054372 6.824097 37 H 4.422724 8.720424 11.371693 6.593296 7.268477 38 H 6.770982 10.804664 12.696549 8.003207 8.778365 39 H 7.117950 9.751456 9.779227 5.816474 7.441247 40 H 4.918265 7.366423 7.982955 3.637323 5.587942 41 H 6.558435 4.511712 2.591184 2.240932 3.759058 42 H 8.859638 4.504206 2.590779 5.982507 6.131601 43 H 7.345501 2.553446 4.506269 5.759951 5.464937 44 H 4.159694 2.309262 6.124345 3.357273 2.074354 45 H 3.480434 3.831554 6.766400 2.732967 2.038050 46 H 4.210519 4.649891 5.477959 2.605013 5.157843 47 H 3.467495 4.391936 6.575050 3.931239 5.952275 48 H 4.608116 3.475543 4.880061 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400914 6.393865 0.000000 9 N 9.142202 11.203753 7.629444 0.000000 10 C 1.320518 1.357098 5.688211 9.888956 0.000000 11 C 2.202635 1.319046 5.642840 11.302046 2.083065 12 C 2.424727 3.598270 3.370555 10.047379 3.463701 13 C 3.299930 4.399373 2.972980 10.018960 4.284465 14 C 4.596135 5.887071 2.477994 10.049375 5.713208 15 C 5.726449 6.913524 3.170736 10.356372 6.764268 16 C 4.676546 6.406695 1.303203 8.889420 5.947621 17 C 5.975393 8.007173 2.305106 7.757363 7.291868 18 C 5.188840 7.325042 1.377267 6.860368 6.489282 19 C 8.204585 10.327952 6.484383 1.161955 9.037708 20 C 5.575135 7.814132 2.460772 5.391484 6.785909 21 C 6.483063 8.741844 3.729971 4.830108 7.650597 22 C 7.210643 9.459013 4.874379 3.508066 8.265087 23 C 7.144399 9.338988 5.086785 2.591488 8.099663 24 C 6.326203 8.471384 4.247751 3.511162 7.281219 25 C 5.490058 7.670102 2.867025 4.833461 6.583559 26 C 4.052580 4.377411 4.430648 11.359818 4.677859 27 C 4.432766 4.465472 5.192092 11.536379 4.800254 28 C 5.526299 5.056434 6.541477 12.852867 5.662837 29 C 6.218783 5.539666 7.211679 13.937246 6.347827 30 C 5.954699 5.464541 6.689221 13.801452 6.255247 31 C 4.940241 4.905889 5.362567 12.578086 5.471467 32 H 2.099149 2.149025 6.299710 9.571845 1.081551 33 H 3.231344 2.146615 6.146483 12.253280 3.143435 34 H 3.187578 4.945550 1.946079 8.173042 4.307443 35 H 5.079536 6.140741 3.321554 10.945197 6.141515 36 H 6.842116 8.897592 3.348333 7.711057 8.143234 37 H 6.846124 9.068585 4.070292 5.634068 8.042570 38 H 8.040044 10.272250 5.833901 3.486967 9.063538 39 H 6.594106 8.614605 4.888423 3.493188 7.423849 40 H 5.084145 7.150321 2.517617 5.649188 6.152625 41 H 4.212677 4.502224 4.937283 10.732076 4.582511 42 H 7.168630 6.268574 8.285431 14.940515 7.177290 43 H 6.750385 6.149123 7.447539 14.710364 7.029468 44 H 3.252660 3.966345 4.092031 10.983489 4.115275 45 H 2.499608 4.181589 2.757103 9.226332 3.733251 46 H 5.616736 6.922447 2.988365 9.630086 6.632281 47 H 6.621223 7.907318 3.466600 10.528598 7.723575 48 H 6.082929 6.931982 4.178292 11.320458 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199309 4.781305 4.814826 3.912039 4.671496 18 C 6.650003 4.379665 4.270399 3.668768 4.344784 19 C 10.340022 8.969271 8.934652 8.918502 9.256065 20 C 7.357547 5.361034 5.284902 4.931625 5.474772 21 C 8.350017 6.404388 6.529781 6.143828 6.764963 22 C 9.225812 7.485373 7.597304 7.341604 7.879001 23 C 9.221994 7.678028 7.633458 7.540951 7.927155 24 C 8.330960 6.832302 6.601562 6.595641 6.864912 25 C 7.356175 5.632198 5.345048 5.233726 5.555871 26 C 3.298955 2.513351 1.523503 2.534425 2.996706 27 C 3.692851 3.577505 2.531400 3.620878 3.664963 28 C 4.364701 4.718062 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100189 30 C 4.385030 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565367 4.867868 5.896554 34 H 4.319621 2.641008 1.922198 2.495931 3.092941 35 H 4.923270 2.742592 2.168247 1.093959 2.155181 36 H 8.120544 5.739808 5.874171 4.948421 5.670958 37 H 8.597253 6.555444 6.819584 6.309408 7.043494 38 H 10.066312 8.347858 8.559959 8.273910 8.859053 39 H 8.576088 7.290323 6.944120 7.072396 7.207138 40 H 6.800579 5.141313 4.625555 4.606928 4.781903 41 H 3.958458 3.814231 2.720999 3.861318 3.816824 42 H 5.527208 6.124726 5.433032 6.173280 6.065531 43 H 5.046046 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230730 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212891 2.775801 2.166054 1.092269 47 H 6.835517 4.711342 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756232 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544733 7.379527 28 C 6.126220 8.528822 7.910997 11.881650 8.759516 29 C 6.573415 8.982521 8.552613 12.926355 9.551940 30 C 5.866607 8.207754 7.960499 12.739924 9.094976 31 C 4.524246 6.845505 6.606869 11.496178 7.764935 32 H 6.725869 7.877739 6.987803 8.813997 7.070909 33 H 5.727963 7.630199 7.210909 11.262541 8.065107 34 H 2.456059 4.205523 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740810 2.728039 4.582953 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181644 5.880382 4.631824 2.673887 3.406765 40 H 3.774275 4.029568 2.682800 4.594299 2.149949 41 H 4.890215 7.137726 6.282736 9.783467 6.917244 42 H 7.638275 10.049648 9.629614 13.945278 10.622946 43 H 6.510042 8.764532 8.659181 13.630703 9.868273 44 H 3.390479 5.145685 5.013294 9.889701 6.133422 45 H 2.544599 3.911650 3.527756 8.134145 4.477006 46 H 2.764362 4.799050 4.188163 8.566968 5.082369 47 H 2.690590 4.481884 4.391375 9.420240 5.574249 48 H 3.434104 5.704709 5.401273 10.236040 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082110 9.040805 7.933341 6.720662 27 C 8.709879 9.620519 9.380324 8.159985 7.072488 28 C 10.092771 11.004221 10.740710 9.499054 8.435246 29 C 10.848340 11.859501 11.722821 10.536152 9.391063 30 C 10.325760 11.436389 11.462143 10.369948 9.136591 31 C 8.970653 10.104604 10.190679 9.150121 7.885584 32 H 7.840326 8.285830 8.018302 7.258219 6.753785 33 H 9.088056 10.046839 10.095847 9.184274 8.130655 34 H 5.124152 6.015094 5.859973 4.742200 3.554226 35 H 6.800223 8.070051 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271424 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265320 9.061303 8.689754 7.417620 6.431414 42 H 11.926113 12.926452 12.761291 11.554260 10.430796 43 H 11.052174 12.215056 12.324291 11.278358 10.012407 44 H 7.098537 8.256927 8.569983 7.791050 6.554320 45 H 5.418160 6.521659 6.823482 6.103208 4.910203 46 H 6.438661 7.423646 7.301237 6.143047 4.914276 47 H 6.771800 7.924900 8.077506 7.111223 5.801504 48 H 7.828307 8.929710 8.929459 7.816210 6.535076 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257117 7.265012 33 H 3.118538 3.594330 4.004611 4.031082 3.601442 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312987 9.599297 10.021857 9.202085 37 H 8.338109 9.150163 10.519367 11.160723 10.513818 38 H 10.060614 10.644249 12.029916 12.855610 12.386471 39 H 8.159304 8.201750 9.487587 10.617649 10.592967 40 H 5.900367 6.136344 7.477016 8.482194 8.319618 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320381 3.653672 4.738865 5.444911 5.226993 47 H 4.006636 4.726722 5.642014 5.964144 5.410571 48 H 2.663786 3.188630 3.929213 4.240285 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113090 4.158739 0.000000 34 H 4.433457 4.937922 4.899522 0.000000 35 H 2.823114 7.116705 4.801455 3.496261 0.000000 36 H 7.842285 8.677255 8.558994 5.246694 5.201356 37 H 9.136139 8.297818 9.273446 5.652401 6.812375 38 H 11.039068 9.039928 10.892907 7.038703 8.940022 39 H 9.449550 7.313981 9.450724 5.027443 8.081439 40 H 7.127324 6.394725 7.532588 2.767153 5.623243 41 H 3.368335 5.285886 4.134766 3.165038 4.518033 42 H 3.389608 8.044757 4.798045 6.928784 6.055451 43 H 2.134963 8.059004 4.132737 6.554557 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574911 45 H 4.098062 4.579262 3.799994 2.544910 3.017905 46 H 4.248065 7.374731 6.209551 2.666752 3.061480 47 H 4.429976 8.567316 6.828814 3.905823 2.517676 48 H 3.069206 7.874695 5.717751 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310182 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816689 10.106688 7.357374 5.450547 42 H 11.084967 12.244068 13.927726 11.594698 9.501906 43 H 9.709101 11.156526 13.133653 11.554042 9.237553 44 H 6.037519 7.109286 9.066264 8.305765 6.107575 45 H 4.817796 5.517062 7.341613 6.676304 4.594746 46 H 5.810674 6.875703 8.450146 6.369291 4.032615 47 H 5.372558 6.960253 8.855925 7.529307 5.142400 48 H 6.701210 8.108446 9.920199 8.081952 5.695499 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062549 4.763050 4.394181 47 H 4.895078 6.879767 5.990999 4.921321 4.816774 48 H 3.550835 5.138576 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434538525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000027 0.000014 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1283 222. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000232 -0.000001158 -0.000000724 2 9 -0.000000089 -0.000000327 -0.000000215 3 9 0.000001015 0.000001375 0.000000615 4 8 0.000000382 0.000000375 0.000000070 5 7 -0.000000843 0.000000072 0.000000882 6 7 -0.000000797 0.000000502 0.000000690 7 7 -0.000000735 0.000000740 0.000001335 8 7 0.000000031 -0.000000368 -0.000000394 9 7 -0.000000257 0.000000124 0.000000180 10 6 -0.000001148 0.000000926 0.000000897 11 6 -0.000000742 0.000000527 0.000000716 12 6 -0.000000360 -0.000000028 0.000000106 13 6 0.000000028 -0.000000093 0.000000085 14 6 0.000000419 -0.000000280 -0.000000529 15 6 0.000000805 -0.000000214 -0.000000577 16 6 0.000000296 -0.000000706 -0.000000390 17 6 -0.000000276 -0.000001116 -0.000000790 18 6 -0.000000112 -0.000000657 -0.000000521 19 6 -0.000000293 0.000000003 0.000000021 20 6 -0.000000167 -0.000000505 -0.000000239 21 6 -0.000000418 -0.000000861 -0.000000396 22 6 -0.000000590 -0.000000563 -0.000000363 23 6 -0.000000055 -0.000000277 0.000000096 24 6 0.000000144 0.000000072 0.000000079 25 6 0.000000104 0.000000027 -0.000000220 26 6 0.000000267 0.000000309 0.000000110 27 6 0.000000646 0.000000683 0.000000333 28 6 0.000000790 0.000000992 0.000000285 29 6 0.000000655 0.000000749 0.000000282 30 6 0.000000387 0.000000296 0.000000139 31 6 0.000000184 0.000000194 -0.000000185 32 1 -0.000001219 0.000000972 0.000001288 33 1 -0.000000824 0.000000529 0.000000582 34 1 0.000000130 0.000000214 0.000000108 35 1 0.000000155 -0.000000503 -0.000000538 36 1 -0.000000383 -0.000001362 -0.000000993 37 1 -0.000000608 -0.000001191 -0.000000569 38 1 -0.000000710 -0.000000855 -0.000000332 39 1 0.000000361 0.000000432 0.000000146 40 1 0.000000406 0.000000123 -0.000000059 41 1 0.000000672 0.000000899 0.000000436 42 1 0.000000823 0.000000928 0.000000353 43 1 0.000000320 0.000000127 -0.000000027 44 1 -0.000000681 -0.000000252 0.000000055 45 1 -0.000000645 -0.000000307 0.000000094 46 1 0.000001073 0.000000027 -0.000000454 47 1 0.000001042 -0.000000514 -0.000000886 48 1 0.000001048 -0.000000078 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 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 0.000000247 RMS 0.000000060 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 18 108 DE= -3.23D-11 DEPred=-2.01D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00169 0.00241 0.00323 0.00344 0.00771 Eigenvalues --- 0.00974 0.01096 0.01336 0.01476 0.01637 Eigenvalues --- 0.01807 0.01887 0.02031 0.02062 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02194 Eigenvalues --- 0.02206 0.02212 0.02215 0.02237 0.02244 Eigenvalues --- 0.02261 0.02266 0.02295 0.02310 0.02376 Eigenvalues --- 0.02468 0.02494 0.02721 0.03220 0.04375 Eigenvalues --- 0.04761 0.04772 0.05125 0.05455 0.05545 Eigenvalues --- 0.05628 0.06019 0.06407 0.06653 0.07354 Eigenvalues --- 0.07813 0.08376 0.08500 0.09565 0.12692 Eigenvalues --- 0.15253 0.15521 0.15842 0.15935 0.15992 Eigenvalues --- 0.16001 0.16004 0.16004 0.16011 0.16017 Eigenvalues --- 0.16032 0.16088 0.16218 0.16848 0.18736 Eigenvalues --- 0.19124 0.19397 0.20865 0.21877 0.22071 Eigenvalues --- 0.22238 0.23006 0.23405 0.23706 0.23837 Eigenvalues --- 0.24136 0.24694 0.24800 0.24948 0.25006 Eigenvalues --- 0.25078 0.25250 0.25818 0.26219 0.27163 Eigenvalues --- 0.27866 0.29222 0.29589 0.30626 0.31538 Eigenvalues --- 0.32041 0.33736 0.34145 0.34455 0.34510 Eigenvalues --- 0.34582 0.34704 0.34743 0.34833 0.35348 Eigenvalues --- 0.35423 0.35455 0.35495 0.35499 0.35577 Eigenvalues --- 0.35672 0.35976 0.36206 0.36319 0.37216 Eigenvalues --- 0.39313 0.40616 0.41283 0.42602 0.42750 Eigenvalues --- 0.43072 0.43982 0.45533 0.45777 0.46794 Eigenvalues --- 0.46910 0.47015 0.47193 0.47443 0.47898 Eigenvalues --- 0.48003 0.48201 0.49494 0.52154 0.52643 Eigenvalues --- 0.53449 0.53989 0.54612 0.56317 0.59551 Eigenvalues --- 0.64114 0.67999 1.27297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.79164656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37177 0.62823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 -0.00000 0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 0.00000 2.26299 A6 1.78584 0.00000 -0.00000 0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 -0.00000 0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 0.00000 -0.00000 0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 -0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 -0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 0.00000 -0.00000 1.89074 A39 1.98197 0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 -0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 0.00000 2.24680 A45 1.98998 -0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07679 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 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D115 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14056 0.00000 -0.00000 0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.541318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972132 6.683885 2 9 0 -2.022715 10.800293 2.799960 3 9 0 2.363351 9.401663 -0.057881 4 8 0 1.083665 8.433642 4.451397 5 7 0 1.115811 11.188028 5.100698 6 7 0 2.092491 10.915191 5.989036 7 7 0 2.736837 12.567168 4.584381 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757617 4.217060 11.984188 10 6 0 3.038580 11.766976 5.638117 11 6 0 1.518629 12.169510 4.271780 12 6 0 -0.113282 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349794 7.107173 3.450946 16 6 0 -1.467940 7.888969 5.800949 17 6 0 -2.181505 7.280190 8.044545 18 6 0 -0.860944 7.037298 7.767576 19 6 0 2.977499 4.699699 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110927 6.377377 10.061339 22 6 0 0.818097 5.803892 10.912874 23 6 0 2.015373 5.291673 10.394973 24 6 0 2.267397 5.364816 9.019368 25 6 0 1.329217 5.937617 8.175656 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172040 9.309951 1.960955 28 6 0 1.278442 9.746376 0.649444 29 6 0 0.303693 10.525242 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979988 11.816107 6.168297 33 1 0 0.898795 12.558095 3.475564 34 1 0 0.937434 8.020062 5.322183 35 1 0 -2.212722 8.960741 4.132445 36 1 0 -2.731551 7.071912 8.950872 37 1 0 -1.022457 6.791998 10.479761 38 1 0 0.628959 5.756677 11.979924 39 1 0 3.195451 4.970127 8.619782 40 1 0 1.519426 5.989361 7.109481 41 1 0 1.954073 8.706417 2.404508 42 1 0 0.422935 10.848261 -0.982151 43 1 0 -1.610940 11.481374 0.373717 44 1 0 -0.936741 11.089840 4.817264 45 1 0 -0.268733 10.108207 6.135431 46 1 0 -0.459643 6.501017 3.633317 47 1 0 -2.235863 6.493284 3.632626 48 1 0 -1.352903 7.413218 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428744 3.910765 5.599856 2.830064 0.000000 6 N 5.889411 5.207526 6.239337 3.088713 1.348142 7 N 7.615181 5.381388 5.631208 4.453841 2.190054 8 N 2.554263 5.259070 7.418984 2.777164 4.355303 9 N 9.345456 12.692566 13.184669 9.037285 10.146721 10 C 7.175861 5.882714 6.204436 4.042414 2.078711 11 C 6.595904 4.072116 5.207734 3.765390 1.346356 12 C 4.081864 3.015544 5.818298 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840993 15 C 3.714430 3.809953 5.600357 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318386 9.529201 4.990240 5.899977 18 C 2.541608 6.339326 8.787723 4.090027 5.314918 19 C 8.186565 11.574894 12.281267 8.002258 9.145332 20 C 3.981020 7.626404 9.492822 4.770564 6.023310 21 C 4.698408 8.714628 10.847441 6.093170 7.018206 22 C 6.072019 9.942515 11.648572 6.981174 7.928363 23 C 6.761971 10.214464 11.237227 6.787205 7.975309 24 C 6.292201 9.307551 9.934877 5.628967 7.112799 25 C 4.977261 7.986187 8.992229 4.490049 6.088327 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162396 30 C 6.908513 2.342898 3.605784 4.790581 4.731323 31 C 5.588276 1.354314 4.064524 3.680152 3.700755 32 H 7.951313 6.957730 6.870832 4.772577 3.120538 33 H 6.798874 3.475850 4.959155 4.242351 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180704 35 H 2.836821 2.279379 6.220426 3.353466 4.120371 36 H 2.449981 7.227517 10.608648 6.054375 6.824108 37 H 4.422723 8.720452 11.371717 6.593323 7.268534 38 H 6.770981 10.804683 12.696566 8.003225 8.778402 39 H 7.117953 9.751432 9.779199 5.816443 7.441179 40 H 4.918269 7.366396 7.982925 3.637280 5.587866 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345506 2.553446 4.506269 5.759951 5.464940 44 H 4.159711 2.309262 6.124344 3.357273 2.074354 45 H 3.480446 3.831553 6.766401 2.732968 2.038050 46 H 4.210512 4.649888 5.477955 2.605013 5.157841 47 H 3.467481 4.391935 6.575050 3.931239 5.952275 48 H 4.608108 3.475539 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400906 6.393856 0.000000 9 N 9.142180 11.203724 7.629444 0.000000 10 C 1.320518 1.357098 5.688202 9.888926 0.000000 11 C 2.202635 1.319046 5.642833 11.302025 2.083065 12 C 2.424727 3.598270 3.370552 10.047371 3.463701 13 C 3.299931 4.399370 2.972979 10.018956 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913521 3.170741 10.356380 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975399 8.007182 2.305106 7.757366 7.291875 18 C 5.188838 7.325040 1.377267 6.860369 6.489279 19 C 8.204565 10.327926 6.484383 1.161955 9.037681 20 C 5.575127 7.814124 2.460772 5.391485 6.785899 21 C 6.483091 8.741873 3.729975 4.830108 7.650626 22 C 7.210662 9.459032 4.874382 3.508066 8.265106 23 C 7.144382 9.338968 5.086785 2.591488 8.099641 24 C 6.326149 8.471325 4.247748 3.511162 7.281156 25 C 5.490004 7.670046 2.867020 4.833462 6.583499 26 C 4.052583 4.377411 4.430648 11.359814 4.677862 27 C 4.432771 4.465470 5.192091 11.536374 4.800257 28 C 5.526305 5.056433 6.541476 12.852862 5.662842 29 C 6.218789 5.539669 7.211679 13.937242 6.347833 30 C 5.954704 5.464546 6.689221 13.801448 6.255252 31 C 4.940246 4.905893 5.362567 12.578082 5.471472 32 H 2.099149 2.149024 6.299699 9.571810 1.081551 33 H 3.231344 2.146615 6.146478 12.253261 3.143435 34 H 3.187573 4.945541 1.946078 8.173038 4.307435 35 H 5.079534 6.140741 3.321553 10.945196 6.141513 36 H 6.842124 8.897604 3.348333 7.711062 8.143242 37 H 6.846184 9.068648 4.070300 5.634067 8.042633 38 H 8.040083 10.272292 5.833905 3.486967 9.063580 39 H 6.594023 8.614512 4.888418 3.493189 7.423752 40 H 5.084054 7.150228 2.517609 5.649187 6.152526 41 H 4.212681 4.502219 4.937282 10.732072 4.582511 42 H 7.168636 6.268578 8.285431 14.940511 7.177297 43 H 6.750390 6.149130 7.447539 14.710360 7.029474 44 H 3.252660 3.966347 4.092031 10.983483 4.115275 45 H 2.499607 4.181590 2.757099 9.226325 3.733250 46 H 5.616736 6.922441 2.988372 9.630097 6.632278 47 H 6.621222 7.907316 3.466604 10.528607 7.723573 48 H 6.082932 6.931982 4.178297 11.320467 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965324 2.520203 1.502949 2.479451 17 C 7.199319 4.781315 4.814830 3.912039 4.671491 18 C 6.650004 4.379669 4.270401 3.668769 4.344785 19 C 10.340003 8.969264 8.934649 8.918503 9.256072 20 C 7.357542 5.361034 5.284902 4.931626 5.474775 21 C 8.350045 6.404413 6.529796 6.143833 6.764961 22 C 9.225832 7.485391 7.597315 7.341608 7.879001 23 C 9.221979 7.678023 7.633455 7.540952 7.927162 24 C 8.330912 6.832274 6.601546 6.595638 6.864925 25 C 7.356128 5.632168 5.345029 5.233723 5.555884 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660625 29 C 4.694485 5.077069 4.349244 5.121834 5.100187 30 C 4.385032 4.390930 3.847890 4.419906 4.641342 31 C 3.694946 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319612 2.641006 1.922197 2.495931 3.092945 35 H 4.923271 2.742590 2.168246 1.093959 2.155181 36 H 8.120557 5.739819 5.874175 4.948421 5.670951 37 H 8.597312 6.555492 6.819613 6.309419 7.043488 38 H 10.066351 8.347889 8.559978 8.273916 8.859050 39 H 8.576011 7.290277 6.944092 7.072391 7.207155 40 H 6.800499 5.141258 4.625520 4.606920 4.781924 41 H 3.958451 3.814231 2.720998 3.861318 3.816824 42 H 5.527209 6.124726 5.433032 6.173280 6.065529 43 H 5.046050 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187178 2.822342 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975390 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940816 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960501 12.739920 9.094976 31 C 4.524248 6.845509 6.606872 11.496175 7.764935 32 H 6.725865 7.877743 6.987798 8.813965 7.070897 33 H 5.727965 7.630211 7.210912 11.262525 8.065105 34 H 2.456058 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080444 2.213720 6.603311 2.937507 37 H 4.826291 2.740803 2.728041 4.582951 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682801 4.594298 2.149949 41 H 4.890214 7.137727 6.282736 9.783462 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764536 8.659183 13.630700 9.868274 44 H 3.390483 5.145698 5.013300 9.889695 6.133424 45 H 2.544600 3.911661 3.527760 8.134139 4.477007 46 H 2.764363 4.799047 4.188166 8.566978 5.082375 47 H 2.690588 4.481874 4.391374 9.420248 5.574251 48 H 3.434104 5.704705 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038602 9.082121 9.040803 7.933326 6.720646 27 C 8.709892 9.620529 9.380321 8.159968 7.072471 28 C 10.092783 11.004231 10.740707 9.499038 8.435230 29 C 10.848353 11.859511 11.722819 10.536137 9.391048 30 C 10.325774 11.436400 11.462141 10.369933 9.136576 31 C 8.970667 10.104615 10.190678 9.150106 7.885569 32 H 7.840354 8.285849 8.018275 7.258148 6.753719 33 H 9.088083 10.046858 10.095834 9.184231 8.130613 34 H 5.124166 6.015104 5.859971 4.742183 3.554206 35 H 6.800228 8.070054 8.399887 7.542159 6.167023 36 H 2.929708 4.249391 5.271429 5.282836 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265332 9.061313 8.689751 7.417603 6.431396 42 H 11.926126 12.926462 12.761288 11.554245 10.430781 43 H 11.052187 12.215066 12.324290 11.278344 10.012393 44 H 7.098563 8.256946 8.569980 7.791025 6.554294 45 H 5.418188 6.521679 6.823478 6.103180 4.910172 46 H 6.438661 7.423648 7.301247 6.143064 4.914294 47 H 6.771790 7.924893 8.077512 7.111242 5.801524 48 H 7.828308 8.929712 8.929467 7.816222 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645096 6.483816 7.257124 7.265019 33 H 3.118534 3.594321 4.004604 4.031078 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338136 9.150189 10.519392 11.160749 10.513845 38 H 10.060632 10.644267 12.029934 12.855628 12.386489 39 H 8.159276 8.201721 9.487559 10.617623 10.592941 40 H 5.900335 6.136311 7.476986 8.482165 8.319590 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320377 3.653668 4.738860 5.444906 5.226988 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937914 4.899514 0.000000 35 H 2.823115 7.116703 4.801457 3.496261 0.000000 36 H 7.842289 8.677262 8.559009 5.246697 5.201356 37 H 9.136167 8.297881 9.273503 5.652426 6.812386 38 H 11.039087 9.039972 10.892945 7.038720 8.940028 39 H 9.449525 7.313872 9.450655 5.027415 8.081432 40 H 7.127295 6.394619 7.532517 2.767109 5.623235 41 H 3.368335 5.285888 4.134755 3.165038 4.518034 42 H 3.389608 8.044766 4.798041 6.928784 6.055453 43 H 2.134963 8.059012 4.132741 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574911 45 H 4.098062 4.579261 3.799996 2.544909 3.017900 46 H 4.248061 7.374728 6.209544 2.666757 3.061480 47 H 4.429976 8.567314 6.828813 3.905825 2.517678 48 H 3.069203 7.874697 5.717748 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310164 0.000000 38 H 4.711478 2.459584 0.000000 39 H 6.297339 4.956762 4.300709 0.000000 40 H 4.757462 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816714 10.106705 7.357344 5.450512 42 H 11.084969 12.244094 13.927744 11.594672 9.501879 43 H 9.709105 11.156553 13.133672 11.554017 9.237527 44 H 6.037533 7.109336 9.066296 8.305723 6.107528 45 H 4.817808 5.517114 7.341646 6.676260 4.594690 46 H 5.810670 6.875698 8.450144 6.369314 4.032644 47 H 5.372547 6.960233 8.855911 7.529336 5.142436 48 H 6.701203 8.108444 9.920199 8.081968 5.695517 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401563 6.062544 4.763050 4.394182 47 H 4.895078 6.879767 5.990998 4.921322 4.816772 48 H 3.550839 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436307842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000019 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2575 2527. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3108 757. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000143 -0.000001137 -0.000000878 2 9 -0.000000064 -0.000000326 -0.000000227 3 9 0.000001021 0.000001386 0.000000610 4 8 0.000000265 0.000000374 0.000000141 5 7 -0.000000701 0.000000410 0.000000441 6 7 -0.000000783 0.000000368 0.000000853 7 7 -0.000001170 0.000000848 0.000001042 8 7 0.000000087 -0.000000436 -0.000000225 9 7 -0.000000185 0.000000061 0.000000251 10 6 -0.000000989 0.000000756 0.000001130 11 6 -0.000000758 0.000000560 0.000000756 12 6 -0.000000539 -0.000000125 0.000000157 13 6 0.000000107 0.000000072 0.000000009 14 6 0.000000327 -0.000000347 -0.000000432 15 6 0.000000891 -0.000000232 -0.000000606 16 6 0.000000069 -0.000000552 -0.000000572 17 6 -0.000000104 -0.000001139 -0.000000779 18 6 -0.000000085 -0.000000697 -0.000000437 19 6 -0.000000352 0.000000059 -0.000000031 20 6 -0.000000147 -0.000000489 -0.000000465 21 6 -0.000000431 -0.000000769 -0.000000420 22 6 -0.000000371 -0.000000655 -0.000000252 23 6 -0.000000156 -0.000000210 -0.000000083 24 6 0.000000058 0.000000076 0.000000048 25 6 0.000000146 -0.000000112 -0.000000058 26 6 0.000000329 0.000000287 0.000000097 27 6 0.000000599 0.000000748 0.000000278 28 6 0.000000734 0.000000973 0.000000393 29 6 0.000000699 0.000000732 0.000000289 30 6 0.000000411 0.000000314 0.000000026 31 6 0.000000200 0.000000102 -0.000000020 32 1 -0.000001132 0.000000988 0.000001330 33 1 -0.000000695 0.000000414 0.000000768 34 1 0.000000175 0.000000192 0.000000088 35 1 0.000000180 -0.000000567 -0.000000534 36 1 -0.000000400 -0.000001402 -0.000000916 37 1 -0.000000676 -0.000001085 -0.000000547 38 1 -0.000000709 -0.000000805 -0.000000330 39 1 0.000000278 0.000000409 0.000000175 40 1 0.000000359 0.000000106 -0.000000067 41 1 0.000000655 0.000000916 0.000000406 42 1 0.000000811 0.000000931 0.000000359 43 1 0.000000306 0.000000133 -0.000000037 44 1 -0.000000602 -0.000000294 0.000000068 45 1 -0.000000629 -0.000000276 0.000000097 46 1 0.000001035 0.000000020 -0.000000467 47 1 0.000001032 -0.000000508 -0.000000884 48 1 0.000001047 -0.000000070 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001402 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 0.000000135 RMS 0.000000033 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 18 109 DE= 2.55D-11 DEPred=-3.54D-11 R=-7.19D-01 Trust test=-7.19D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00223 0.00261 0.00321 0.00360 0.00772 Eigenvalues --- 0.00980 0.01064 0.01348 0.01442 0.01639 Eigenvalues --- 0.01807 0.01885 0.02026 0.02061 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02192 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02242 Eigenvalues --- 0.02262 0.02264 0.02295 0.02307 0.02375 Eigenvalues --- 0.02475 0.02495 0.02723 0.03213 0.04403 Eigenvalues --- 0.04751 0.04865 0.05093 0.05425 0.05530 Eigenvalues --- 0.05625 0.06015 0.06393 0.06600 0.07302 Eigenvalues --- 0.07780 0.08338 0.08495 0.09549 0.12657 Eigenvalues --- 0.14853 0.15521 0.15826 0.15934 0.15986 Eigenvalues --- 0.15998 0.16004 0.16004 0.16009 0.16015 Eigenvalues --- 0.16030 0.16094 0.16187 0.16768 0.18608 Eigenvalues --- 0.19124 0.19333 0.20904 0.21940 0.22140 Eigenvalues --- 0.22232 0.23003 0.23362 0.23631 0.23786 Eigenvalues --- 0.24138 0.24659 0.24815 0.24950 0.25005 Eigenvalues --- 0.25096 0.25243 0.25784 0.26216 0.27092 Eigenvalues --- 0.27724 0.29258 0.29493 0.30556 0.31523 Eigenvalues --- 0.31960 0.33763 0.34120 0.34434 0.34509 Eigenvalues --- 0.34567 0.34670 0.34725 0.34828 0.35352 Eigenvalues --- 0.35425 0.35456 0.35482 0.35499 0.35577 Eigenvalues --- 0.35670 0.35969 0.36148 0.36287 0.37073 Eigenvalues --- 0.39310 0.40519 0.41293 0.42594 0.42615 Eigenvalues --- 0.43190 0.43909 0.45542 0.45784 0.46823 Eigenvalues --- 0.46878 0.47024 0.47094 0.47423 0.47891 Eigenvalues --- 0.48155 0.48189 0.49277 0.52182 0.52828 Eigenvalues --- 0.53159 0.53939 0.54615 0.56275 0.59567 Eigenvalues --- 0.64023 0.67838 1.27197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.79032004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23124184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.005322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972142 6.683887 2 9 0 -2.022718 10.800284 2.799957 3 9 0 2.363362 9.401679 -0.057875 4 8 0 1.083671 8.433648 4.451400 5 7 0 1.115800 11.188036 5.100698 6 7 0 2.092484 10.915205 5.989032 7 7 0 2.736810 12.567195 4.584383 8 7 0 -0.483741 7.382290 6.488683 9 7 0 3.757605 4.217034 11.984186 10 6 0 3.038564 11.767001 5.638114 11 6 0 1.518606 12.169526 4.271783 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333688 4.370284 15 6 0 -1.349777 7.107164 3.450945 16 6 0 -1.467935 7.888965 5.800946 17 6 0 -2.181498 7.280200 8.044547 18 6 0 -0.860940 7.037299 7.767575 19 6 0 2.977490 4.699678 11.271013 20 6 0 0.126035 6.446912 8.681543 21 6 0 -0.110904 6.377420 10.061344 22 6 0 0.818117 5.803930 10.912879 23 6 0 2.015367 5.291658 10.394972 24 6 0 2.267371 5.364755 9.019360 25 6 0 1.329195 5.937562 8.175649 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172047 9.309958 1.960958 28 6 0 1.278449 9.746385 0.649447 29 6 0 0.303698 10.525246 0.045850 30 6 0 -0.815979 10.874532 0.793110 31 6 0 -0.919921 10.436967 2.102816 32 1 0 3.979973 11.816138 6.168292 33 1 0 0.898766 12.558109 3.475570 34 1 0 0.937440 8.020063 5.322184 35 1 0 -2.212719 8.960729 4.132438 36 1 0 -2.731542 7.071927 8.950877 37 1 0 -1.022413 6.792085 10.479769 38 1 0 0.628996 5.756752 11.979934 39 1 0 3.195405 4.970025 8.619770 40 1 0 1.519386 5.989272 7.109468 41 1 0 1.954082 8.706428 2.404512 42 1 0 0.422940 10.848266 -0.982148 43 1 0 -1.610941 11.481368 0.373716 44 1 0 -0.936752 11.089832 4.817266 45 1 0 -0.268735 10.108204 6.135432 46 1 0 -0.459625 6.501012 3.633322 47 1 0 -2.235845 6.493272 3.632621 48 1 0 -1.352882 7.413208 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428729 3.910761 5.599853 2.830067 0.000000 6 N 5.889402 5.207522 6.239328 3.088712 1.348142 7 N 7.615165 5.381380 5.631209 4.453849 2.190054 8 N 2.554264 5.259071 7.418986 2.777167 4.355312 9 N 9.345454 12.692571 13.184676 9.037290 10.146744 10 C 7.175849 5.882708 6.204429 4.042418 2.078711 11 C 6.595887 4.072109 5.207738 3.765398 1.346356 12 C 4.081848 3.015544 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875934 2.435505 3.840994 15 C 3.714440 3.809956 5.600358 2.946546 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248518 17 C 1.714133 6.318380 9.529201 4.990238 5.899966 18 C 2.541608 6.339323 8.787724 4.090027 5.314918 19 C 8.186563 11.574898 12.281273 8.002263 9.145353 20 C 3.981020 7.626404 9.492824 4.770566 6.023317 21 C 4.698408 8.714614 10.847429 6.093156 7.018180 22 C 6.072019 9.942505 11.648563 6.981164 7.928346 23 C 6.761970 10.214467 11.237232 6.787209 7.975327 24 C 6.292198 9.307567 9.934896 5.628988 7.112850 25 C 4.977259 7.986203 8.992247 4.490073 6.088377 26 C 5.254871 2.374472 3.622399 2.352801 3.023924 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162391 30 C 6.908507 2.342898 3.605784 4.790582 4.731318 31 C 5.588269 1.354314 4.064524 3.680152 3.700751 32 H 7.951304 6.957724 6.870822 4.772581 3.120538 33 H 6.798853 3.475841 4.959166 4.242360 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180711 35 H 2.836820 2.279379 6.220424 3.353466 4.120371 36 H 2.449983 7.227510 10.608648 6.054373 6.824096 37 H 4.422724 8.720423 11.371692 6.593296 7.268477 38 H 6.770982 10.804664 12.696549 8.003207 8.778367 39 H 7.117950 9.751458 9.779231 5.816477 7.441256 40 H 4.918264 7.366425 7.982958 3.637327 5.587951 41 H 6.558435 4.511712 2.591184 2.240932 3.759058 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345500 2.553446 4.506269 5.759951 5.464935 44 H 4.159689 2.309263 6.124346 3.357273 2.074354 45 H 3.480431 3.831556 6.766400 2.732967 2.038050 46 H 4.210521 4.649892 5.477961 2.605013 5.157844 47 H 3.467498 4.391936 6.575051 3.931239 5.952275 48 H 4.608118 3.475544 4.880061 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400918 6.393868 0.000000 9 N 9.142210 11.203763 7.629444 0.000000 10 C 1.320518 1.357098 5.688216 9.888966 0.000000 11 C 2.202635 1.319045 5.642843 11.302053 2.083065 12 C 2.424727 3.598270 3.370556 10.047382 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284464 14 C 4.596135 5.887071 2.477995 10.049374 5.713208 15 C 5.726450 6.913524 3.170736 10.356370 6.764269 16 C 4.676547 6.406695 1.303203 8.889420 5.947622 17 C 5.975394 8.007172 2.305106 7.757363 7.291869 18 C 5.188843 7.325044 1.377267 6.860368 6.489285 19 C 8.204593 10.327961 6.484382 1.161955 9.037718 20 C 5.575140 7.814137 2.460772 5.391484 6.785914 21 C 6.483066 8.741847 3.729971 4.830108 7.650601 22 C 7.210647 9.459017 4.874379 3.508066 8.265093 23 C 7.144406 9.338997 5.086785 2.591488 8.099672 24 C 6.326213 8.471395 4.247751 3.511161 7.281230 25 C 5.490067 7.670111 2.867025 4.833461 6.583569 26 C 4.052578 4.377410 4.430649 11.359820 4.677858 27 C 4.432764 4.465471 5.192093 11.536380 4.800252 28 C 5.526297 5.056432 6.541478 12.852868 5.662834 29 C 6.218781 5.539664 7.211680 13.937248 6.347824 30 C 5.954697 5.464538 6.689222 13.801454 6.255244 31 C 4.940240 4.905887 5.362568 12.578088 5.471465 32 H 2.099149 2.149025 6.299715 9.571858 1.081551 33 H 3.231344 2.146615 6.146485 12.253287 3.143435 34 H 3.187579 4.945553 1.946081 8.173043 4.307444 35 H 5.079537 6.140740 3.321554 10.945197 6.141514 36 H 6.842116 8.897591 3.348333 7.711057 8.143233 37 H 6.846125 9.068585 4.070292 5.634068 8.042571 38 H 8.040047 10.272253 5.833901 3.486967 9.063542 39 H 6.594117 8.614618 4.888422 3.493188 7.423864 40 H 5.084156 7.150332 2.517617 5.649187 6.152637 41 H 4.212675 4.502225 4.937284 10.732078 4.582510 42 H 7.168627 6.268571 8.285432 14.940517 7.177287 43 H 6.750383 6.149120 7.447539 14.710365 7.029465 44 H 3.252660 3.966345 4.092032 10.983491 4.115275 45 H 2.499608 4.181590 2.757104 9.226333 3.733251 46 H 5.616737 6.922448 2.988364 9.630083 6.632282 47 H 6.621223 7.907319 3.466599 10.528596 7.723575 48 H 6.082928 6.931982 4.178292 11.320456 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520203 1.502948 2.479452 17 C 7.199307 4.781303 4.814826 3.912039 4.671497 18 C 6.650005 4.379665 4.270400 3.668768 4.344783 19 C 10.340029 8.969274 8.934653 8.918502 9.256063 20 C 7.357551 5.361035 5.284903 4.931625 5.474771 21 C 8.350019 6.404387 6.529782 6.143828 6.764962 22 C 9.225815 7.485374 7.597304 7.341604 7.879000 23 C 9.222000 7.678031 7.633459 7.540951 7.927154 24 C 8.330969 6.832306 6.601565 6.595641 6.864910 25 C 7.356183 5.632202 5.345050 5.233726 5.555869 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692851 3.577505 2.531400 3.620878 3.664964 28 C 4.364700 4.718062 3.806380 4.768735 4.660627 29 C 4.694483 5.077069 4.349244 5.121834 5.100190 30 C 4.385027 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122310 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613451 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319622 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120542 5.739806 5.874170 4.948421 5.670959 37 H 8.597252 6.555442 6.819584 6.309408 7.043494 38 H 10.066314 8.347858 8.559959 8.273909 8.859052 39 H 8.576098 7.290328 6.944123 7.072396 7.207135 40 H 6.800589 5.141318 4.625559 4.606928 4.781901 41 H 3.958458 3.814231 2.720999 3.861318 3.816824 42 H 5.527206 6.124726 5.433032 6.173280 6.065532 43 H 5.046043 5.072062 4.696866 5.094052 5.354550 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725875 4.169096 46 H 6.037639 4.212891 2.775801 2.166054 1.092269 47 H 6.835517 4.711342 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767303 27 C 4.871779 7.237143 6.558568 10.544735 7.379528 28 C 6.126220 8.528822 7.910997 11.881652 8.759517 29 C 6.573416 8.982521 8.552614 12.926357 9.551941 30 C 5.866608 8.207753 7.960500 12.739925 9.094976 31 C 4.524246 6.845504 6.606870 11.496180 7.764936 32 H 6.725870 7.877740 6.987807 8.814009 7.070916 33 H 5.727962 7.630196 7.210910 11.262547 8.065110 34 H 2.456059 4.205524 3.190601 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603305 2.937505 37 H 4.826284 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029567 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282737 9.783468 6.917246 42 H 7.638275 10.049648 9.629615 13.945280 10.622947 43 H 6.510042 8.764531 8.659181 13.630705 9.868274 44 H 3.390477 5.145681 5.013292 9.889702 6.133422 45 H 2.544599 3.911648 3.527756 8.134146 4.477007 46 H 2.764362 4.799051 4.188163 8.566965 5.082368 47 H 2.690591 4.481886 4.391375 9.420237 5.574248 48 H 3.434104 5.704710 5.401273 10.236038 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082111 9.040807 7.933344 6.720665 27 C 8.709879 9.620519 9.380326 8.159987 7.072491 28 C 10.092771 11.004222 10.740712 9.499057 8.435248 29 C 10.848340 11.859502 11.722823 10.536155 9.391066 30 C 10.325760 11.436390 11.462145 10.369951 9.136593 31 C 8.970653 10.104605 10.190681 9.150123 7.885586 32 H 7.840331 8.285837 8.018313 7.258232 6.753796 33 H 9.088056 10.046841 10.095852 9.184281 8.130661 34 H 5.124153 6.015094 5.859974 4.742203 3.554229 35 H 6.800223 8.070051 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271424 5.282826 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061304 8.689756 7.417623 6.431417 42 H 11.926113 12.926453 12.761292 11.554262 10.430799 43 H 11.052174 12.215056 12.324293 11.278361 10.012409 44 H 7.098536 8.256926 8.569984 7.791052 6.554322 45 H 5.418159 6.521659 6.823483 6.103211 4.910206 46 H 6.438661 7.423645 7.301235 6.143044 4.914274 47 H 6.771800 7.924899 8.077504 7.111220 5.801502 48 H 7.828307 8.929709 8.929458 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443705 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645090 6.483807 7.257113 7.265009 33 H 3.118538 3.594331 4.004612 4.031081 3.601441 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047799 4.094465 36 H 7.295125 8.312988 9.599297 10.021856 9.202085 37 H 8.338108 9.150163 10.519367 11.160723 10.513818 38 H 10.060614 10.644250 12.029916 12.855610 12.386471 39 H 8.159307 8.201754 9.487590 10.617653 10.592970 40 H 5.900370 6.136347 7.477020 8.482197 8.319620 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320382 3.653674 4.738866 5.444913 5.226994 47 H 4.006636 4.726723 5.642015 5.964145 5.410571 48 H 2.663787 3.188630 3.929214 4.240286 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113088 4.158739 0.000000 34 H 4.433458 4.937923 4.899524 0.000000 35 H 2.823114 7.116705 4.801454 3.496262 0.000000 36 H 7.842284 8.677255 8.558991 5.246695 5.201356 37 H 9.136138 8.297820 9.273444 5.652401 6.812375 38 H 11.039068 9.039933 10.892908 7.038704 8.940022 39 H 9.449553 7.313997 9.450733 5.027446 8.081440 40 H 7.127327 6.394738 7.532596 2.767158 5.623244 41 H 3.368335 5.285884 4.134768 3.165038 4.518033 42 H 3.389608 8.044753 4.798044 6.928784 6.055451 43 H 2.134963 8.059001 4.132735 6.554557 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017906 46 H 4.248066 7.374732 6.209552 2.666751 3.061480 47 H 4.429977 8.567317 6.828814 3.905823 2.517676 48 H 3.069206 7.874694 5.717751 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816689 10.106688 7.357378 5.450551 42 H 11.084967 12.244068 13.927726 11.594702 9.501909 43 H 9.709100 11.156525 13.133653 11.554045 9.237556 44 H 6.037514 7.109284 9.066263 8.305769 6.107579 45 H 4.817793 5.517060 7.341612 6.676308 4.594751 46 H 5.810675 6.875703 8.450145 6.369288 4.032611 47 H 5.372560 6.960254 8.855925 7.529303 5.142396 48 H 6.701211 8.108447 9.920199 8.081950 5.695496 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401570 6.062550 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921320 4.816774 48 H 3.550835 5.138577 4.553028 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433410214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000017 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2124 322. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000091 -0.000001175 -0.000000820 2 9 -0.000000046 -0.000000344 -0.000000227 3 9 0.000001028 0.000001375 0.000000598 4 8 0.000000311 0.000000371 0.000000125 5 7 -0.000000762 0.000000196 0.000000715 6 7 -0.000000948 0.000000493 0.000000664 7 7 -0.000000848 0.000000823 0.000001188 8 7 0.000000032 -0.000000282 -0.000000605 9 7 -0.000000300 0.000000145 0.000000162 10 6 -0.000001003 0.000000866 0.000001017 11 6 -0.000000876 0.000000410 0.000000821 12 6 -0.000000359 0.000000021 0.000000121 13 6 -0.000000009 -0.000000050 0.000000041 14 6 0.000000374 -0.000000251 -0.000000425 15 6 0.000000798 -0.000000226 -0.000000594 16 6 0.000000179 -0.000000648 -0.000000466 17 6 -0.000000360 -0.000001075 -0.000000782 18 6 -0.000000087 -0.000000717 -0.000000374 19 6 -0.000000183 -0.000000058 0.000000084 20 6 -0.000000112 -0.000000513 -0.000000353 21 6 -0.000000440 -0.000000845 -0.000000311 22 6 -0.000000544 -0.000000586 -0.000000315 23 6 -0.000000103 -0.000000242 0.000000000 24 6 0.000000106 0.000000083 0.000000058 25 6 0.000000189 -0.000000040 -0.000000178 26 6 0.000000332 0.000000287 0.000000037 27 6 0.000000524 0.000000728 0.000000401 28 6 0.000000804 0.000000961 0.000000346 29 6 0.000000687 0.000000742 0.000000246 30 6 0.000000343 0.000000312 0.000000159 31 6 0.000000243 0.000000100 -0.000000056 32 1 -0.000001162 0.000000981 0.000001312 33 1 -0.000000746 0.000000496 0.000000663 34 1 0.000000159 0.000000214 0.000000065 35 1 0.000000209 -0.000000552 -0.000000527 36 1 -0.000000409 -0.000001381 -0.000000922 37 1 -0.000000653 -0.000001145 -0.000000552 38 1 -0.000000712 -0.000000837 -0.000000316 39 1 0.000000340 0.000000420 0.000000155 40 1 0.000000389 0.000000118 -0.000000081 41 1 0.000000658 0.000000917 0.000000414 42 1 0.000000825 0.000000937 0.000000329 43 1 0.000000305 0.000000139 -0.000000041 44 1 -0.000000624 -0.000000295 0.000000086 45 1 -0.000000636 -0.000000296 0.000000051 46 1 0.000001060 0.000000025 -0.000000464 47 1 0.000001067 -0.000000510 -0.000000897 48 1 0.000001051 -0.000000093 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 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 0.000000177 RMS 0.000000039 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 18 110 DE= -5.68D-11 DEPred=-1.01D-11 R= 5.65D+00 Trust test= 5.65D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00219 0.00236 0.00323 0.00341 0.00770 Eigenvalues --- 0.00975 0.01079 0.01341 0.01454 0.01638 Eigenvalues --- 0.01807 0.01885 0.02028 0.02061 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02265 0.02295 0.02308 0.02376 Eigenvalues --- 0.02471 0.02494 0.02721 0.03216 0.04380 Eigenvalues --- 0.04759 0.04788 0.05118 0.05436 0.05544 Eigenvalues --- 0.05626 0.06002 0.06409 0.06625 0.07297 Eigenvalues --- 0.07805 0.08348 0.08500 0.09554 0.12676 Eigenvalues --- 0.15203 0.15526 0.15842 0.15934 0.15993 Eigenvalues --- 0.16000 0.16004 0.16005 0.16010 0.16018 Eigenvalues --- 0.16030 0.16089 0.16210 0.16902 0.18650 Eigenvalues --- 0.19123 0.19351 0.20881 0.21938 0.22116 Eigenvalues --- 0.22226 0.23005 0.23368 0.23672 0.23838 Eigenvalues --- 0.24137 0.24683 0.24811 0.24942 0.25004 Eigenvalues --- 0.25094 0.25242 0.25795 0.26231 0.27037 Eigenvalues --- 0.27807 0.29230 0.29580 0.30618 0.31548 Eigenvalues --- 0.32027 0.33749 0.34125 0.34437 0.34508 Eigenvalues --- 0.34579 0.34640 0.34721 0.34832 0.35352 Eigenvalues --- 0.35425 0.35456 0.35492 0.35497 0.35576 Eigenvalues --- 0.35670 0.35965 0.36176 0.36293 0.37181 Eigenvalues --- 0.39330 0.40623 0.41314 0.42608 0.42649 Eigenvalues --- 0.43185 0.43972 0.45542 0.45840 0.46765 Eigenvalues --- 0.46862 0.47036 0.47094 0.47406 0.47857 Eigenvalues --- 0.48107 0.48188 0.49356 0.52139 0.52752 Eigenvalues --- 0.53228 0.53918 0.54622 0.56319 0.59560 Eigenvalues --- 0.64108 0.68013 1.27254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.01998176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18904694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 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2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 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0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 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0.01265 -0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 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 0.000051 0.000004 NO Predicted change in Energy=-2.342601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961300 7.972122 6.683883 2 9 0 -2.022712 10.800302 2.799966 3 9 0 2.363340 9.401653 -0.057888 4 8 0 1.083662 8.433637 4.451394 5 7 0 1.115822 11.188020 5.100697 6 7 0 2.092498 10.915182 5.989038 7 7 0 2.736857 12.567150 4.584379 8 7 0 -0.483746 7.382303 6.488688 9 7 0 3.757626 4.217084 11.984192 10 6 0 3.038593 11.766961 5.638119 11 6 0 1.518648 12.169497 4.271776 12 6 0 -0.113276 10.433298 5.104930 13 6 0 -0.057447 9.194436 4.170706 14 6 0 -1.348440 8.333700 4.370289 15 6 0 -1.349806 7.107179 3.450944 16 6 0 -1.467942 7.888971 5.800950 17 6 0 -2.181511 7.280177 8.044541 18 6 0 -0.860948 7.037296 7.767576 19 6 0 2.977504 4.699717 11.271019 20 6 0 0.126031 6.446917 8.681545 21 6 0 -0.110944 6.377346 10.061336 22 6 0 0.818082 5.803867 10.912872 23 6 0 2.015376 5.291685 10.394976 24 6 0 2.267416 5.364860 9.019375 25 6 0 1.329233 5.937654 8.175663 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172034 9.309945 1.960951 28 6 0 1.278434 9.746370 0.649439 29 6 0 0.303688 10.525241 0.045847 30 6 0 -0.815982 10.874538 0.793112 31 6 0 -0.919922 10.436975 2.102818 32 1 0 3.979999 11.816088 6.168301 33 1 0 0.898818 12.558083 3.475556 34 1 0 0.937432 8.020060 5.322181 35 1 0 -2.212724 8.960750 4.132451 36 1 0 -2.731560 7.071894 8.950866 37 1 0 -1.022490 6.791937 10.479755 38 1 0 0.628931 5.756627 11.979918 39 1 0 3.195484 4.970199 8.619793 40 1 0 1.519454 5.989422 7.109491 41 1 0 1.954065 8.706406 2.404501 42 1 0 0.422928 10.848260 -0.982152 43 1 0 -1.610940 11.481383 0.373722 44 1 0 -0.936731 11.089844 4.817267 45 1 0 -0.268727 10.108206 6.135430 46 1 0 -0.459657 6.501020 3.633310 47 1 0 -2.235877 6.493294 3.632627 48 1 0 -1.352920 7.413228 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895341 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643137 4.240032 4.786257 0.000000 5 N 5.428758 3.910765 5.599858 2.830062 0.000000 6 N 5.889422 5.207526 6.239346 3.088715 1.348142 7 N 7.615195 5.381391 5.631210 4.453837 2.190054 8 N 2.554263 5.259069 7.418985 2.777164 4.355298 9 N 9.345456 12.692560 13.184668 9.037281 10.146703 10 C 7.175872 5.882716 6.204445 4.042414 2.078711 11 C 6.595920 4.072118 5.207731 3.765385 1.346356 12 C 4.081878 3.015543 5.818299 2.420415 1.442326 13 C 4.030195 2.884441 4.876901 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714422 3.809951 5.600354 2.946550 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248520 17 C 1.714132 6.318391 9.529202 4.990243 5.899989 18 C 2.541608 6.339327 8.787725 4.090029 5.314920 19 C 8.186565 11.574888 12.281268 8.002255 9.145316 20 C 3.981020 7.626404 9.492824 4.770565 6.023306 21 C 4.698407 8.714637 10.847452 6.093182 7.018225 22 C 6.072018 9.942521 11.648582 6.981183 7.928375 23 C 6.761972 10.214460 11.237228 6.787203 7.975297 24 C 6.292203 9.307539 9.934869 5.628954 7.112763 25 C 4.977263 7.986176 8.992221 4.490035 6.088292 26 C 5.254879 2.374471 3.622399 2.352801 3.023928 27 C 6.417189 3.623743 2.345918 2.641597 3.659007 28 C 7.585369 4.078370 1.340210 4.026918 4.681719 29 C 7.825732 3.615655 2.348485 4.938827 5.162397 30 C 6.908516 2.342898 3.605785 4.790582 4.731324 31 C 5.588280 1.354314 4.064524 3.680152 3.700757 32 H 7.951323 6.957732 6.870845 4.772579 3.120538 33 H 6.798890 3.475852 4.959144 4.242343 2.136643 34 H 4.129969 4.780562 5.734733 0.975038 3.180700 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227522 10.608649 6.054379 6.824122 37 H 4.422722 8.720470 11.371736 6.593344 7.268576 38 H 6.770980 10.804693 12.696581 8.003239 8.778427 39 H 7.117955 9.751413 9.779182 5.816420 7.441124 40 H 4.918272 7.366377 7.982906 3.637249 5.587808 41 H 6.558437 4.511712 2.591184 2.240932 3.759060 42 H 8.859642 4.504206 2.590779 5.982508 6.131606 43 H 7.345510 2.553446 4.506269 5.759952 5.464942 44 H 4.159727 2.309262 6.124344 3.357273 2.074355 45 H 3.480461 3.831551 6.766401 2.732968 2.038050 46 H 4.210505 4.649885 5.477950 2.605016 5.157842 47 H 3.467467 4.391934 6.575048 3.931241 5.952274 48 H 4.608100 3.475535 4.880062 3.343437 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400899 6.393849 0.000000 9 N 9.142157 11.203696 7.629444 0.000000 10 C 1.320518 1.357098 5.688195 9.888898 0.000000 11 C 2.202635 1.319046 5.642828 11.302003 2.083065 12 C 2.424726 3.598270 3.370550 10.047360 3.463700 13 C 3.299934 4.399370 2.972978 10.018951 4.284466 14 C 4.596134 5.887068 2.477996 10.049376 5.713206 15 C 5.726453 6.913520 3.170748 10.356391 6.764269 16 C 4.676544 6.406695 1.303203 8.889420 5.947619 17 C 5.975409 8.007193 2.305106 7.757367 7.291885 18 C 5.188838 7.325041 1.377267 6.860369 6.489278 19 C 8.204545 10.327902 6.484382 1.161955 9.037656 20 C 5.575121 7.814117 2.460772 5.391485 6.785892 21 C 6.483111 8.741894 3.729978 4.830108 7.650646 22 C 7.210674 9.459044 4.874384 3.508066 8.265118 23 C 7.144365 9.338949 5.086785 2.591488 8.099621 24 C 6.326106 8.471278 4.247746 3.511161 7.281106 25 C 5.489962 7.670002 2.867018 4.833461 6.583453 26 C 4.052588 4.377412 4.430648 11.359810 4.677866 27 C 4.432779 4.465471 5.192092 11.536372 4.800264 28 C 5.526313 5.056436 6.541477 12.852860 5.662850 29 C 6.218796 5.539673 7.211679 13.937239 6.347840 30 C 5.954709 5.464550 6.689221 13.801444 6.255258 31 C 4.940249 4.905896 5.362567 12.578078 5.471476 32 H 2.099149 2.149025 6.299691 9.571776 1.081551 33 H 3.231344 2.146615 6.146473 12.253241 3.143435 34 H 3.187571 4.945534 1.946078 8.173035 4.307431 35 H 5.079533 6.140741 3.321553 10.945194 6.141512 36 H 6.842136 8.897619 3.348334 7.711066 8.143255 37 H 6.846228 9.068695 4.070306 5.634066 8.042679 38 H 8.040110 10.272321 5.833908 3.486968 9.063609 39 H 6.593957 8.614440 4.888414 3.493188 7.423676 40 H 5.083986 7.150158 2.517603 5.649186 6.152453 41 H 4.212691 4.502219 4.937282 10.732070 4.582519 42 H 7.168643 6.268582 8.285431 14.940508 7.177305 43 H 6.750393 6.149135 7.447539 14.710355 7.029480 44 H 3.252658 3.966348 4.092029 10.983471 4.115275 45 H 2.499604 4.181590 2.757095 9.226313 3.733249 46 H 5.616741 6.922439 2.988382 9.630112 6.632280 47 H 6.621223 7.907315 3.466610 10.528620 7.723574 48 H 6.082936 6.931982 4.178303 11.320479 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789910 2.544335 1.564404 0.000000 15 C 5.876126 3.915066 2.558298 1.532824 0.000000 16 C 5.438842 2.965327 2.520204 1.502949 2.479451 17 C 7.199332 4.781327 4.814835 3.912039 4.671487 18 C 6.650006 4.379672 4.270403 3.668770 4.344787 19 C 10.339985 8.969254 8.934645 8.918503 9.256083 20 C 7.357538 5.361033 5.284903 4.931627 5.474781 21 C 8.350066 6.404430 6.529807 6.143837 6.764963 22 C 9.225844 7.485403 7.597323 7.341612 7.879005 23 C 9.221964 7.678016 7.633453 7.540953 7.927172 24 C 8.330873 6.832250 6.601533 6.595637 6.864940 25 C 7.356091 5.632144 5.345016 5.233721 5.555899 26 C 3.298952 2.513351 1.523504 2.534425 2.996704 27 C 3.692844 3.577506 2.531400 3.620877 3.664960 28 C 4.364696 4.718064 3.806380 4.768734 4.660623 29 C 4.694484 5.077069 4.349244 5.121833 5.100184 30 C 4.385034 4.390930 3.847890 4.419906 4.641340 31 C 3.694947 3.108595 2.562016 3.122309 3.617980 32 H 3.127292 4.449468 5.211949 6.614539 7.613453 33 H 1.081274 2.862499 3.565360 4.867866 5.896546 34 H 4.319606 2.641004 1.922197 2.495932 3.092950 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120573 5.739832 5.874180 4.948420 5.670946 37 H 8.597356 6.555526 6.819634 6.309426 7.043486 38 H 10.066378 8.347909 8.559991 8.273920 8.859051 39 H 8.575951 7.290240 6.944070 7.072387 7.207173 40 H 6.800438 5.141216 4.625493 4.606917 4.781945 41 H 3.958447 3.814232 2.720999 3.861317 3.816822 42 H 5.527208 6.124727 5.433032 6.173280 6.065527 43 H 5.046053 5.072062 4.696866 5.094052 5.354544 44 H 2.737170 1.091733 2.187179 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037629 4.212892 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862117 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028170 2.501874 3.717027 1.401721 22 C 5.975392 4.405039 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539160 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484480 3.718940 1.401057 26 C 3.860925 6.241459 5.756236 10.303386 6.767303 27 C 4.871779 7.237147 6.558571 10.544728 7.379529 28 C 6.126220 8.528826 7.911000 11.881646 8.759518 29 C 6.573416 8.982526 8.552616 12.926350 9.551941 30 C 5.866609 8.207760 7.960503 12.739917 9.094977 31 C 4.524249 6.845513 6.606873 11.496172 7.764936 32 H 6.725865 7.877751 6.987796 8.813935 7.070888 33 H 5.727967 7.630225 7.210915 11.262508 8.065102 34 H 2.456059 4.205529 3.190603 7.111627 3.797167 35 H 2.118325 4.257904 4.329100 9.800716 5.699420 36 H 3.490891 1.080445 2.213721 6.603313 2.937509 37 H 4.826296 2.740799 2.728042 4.582950 2.161411 38 H 6.864650 5.070205 4.647976 2.671216 3.407150 39 H 6.181638 5.880390 4.631824 2.673888 3.406765 40 H 3.774268 4.029579 2.682802 4.594297 2.149950 41 H 4.890214 7.137729 6.282738 9.783462 6.917246 42 H 7.638276 10.049652 9.629617 13.945273 10.622948 43 H 6.510044 8.764539 8.659185 13.630697 9.868275 44 H 3.390488 5.145711 5.013304 9.889686 6.133423 45 H 2.544603 3.911675 3.527764 8.134128 4.477005 46 H 2.764364 4.799044 4.188171 8.566993 5.082385 47 H 2.690587 4.481866 4.391374 9.420260 5.574256 48 H 3.434104 5.704701 5.401277 10.236059 6.523415 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038613 9.082130 9.040802 7.933314 6.720634 27 C 8.709903 9.620538 9.380321 8.159958 7.072461 28 C 10.092795 11.004241 10.740708 9.499029 8.435221 29 C 10.848363 11.859520 11.722818 10.536127 9.391039 30 C 10.325783 11.436408 11.462140 10.369923 9.136566 31 C 8.970677 10.104622 10.190675 9.150095 7.885558 32 H 7.840373 8.285860 8.018251 7.258092 6.753668 33 H 9.088103 10.046871 10.095821 9.184195 8.130580 34 H 5.124177 6.015112 5.859969 4.742171 3.554191 35 H 6.800230 8.070056 8.399886 7.542155 6.167020 36 H 2.929704 4.249390 5.271432 5.282842 4.286896 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265344 9.061323 8.689752 7.417593 6.431385 42 H 11.926137 12.926471 12.761288 11.554236 10.430773 43 H 11.052197 12.215073 12.324288 11.278334 10.012384 44 H 7.098579 8.256956 8.569972 7.791002 6.554272 45 H 5.418206 6.521690 6.823469 6.103154 4.910145 46 H 6.438665 7.423655 7.301261 6.143084 4.914313 47 H 6.771786 7.924893 8.077523 7.111263 5.801545 48 H 7.828311 8.929717 8.929477 7.816237 6.535101 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654298 5.645105 6.483828 7.257134 7.265027 33 H 3.118528 3.594312 4.004594 4.031071 3.601440 34 H 3.194575 3.607868 4.993091 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295132 8.312992 9.599300 10.021861 9.202092 37 H 8.338156 9.150209 10.519413 11.160768 10.513864 38 H 10.060646 10.644282 12.029949 12.855642 12.386502 39 H 8.159257 8.201702 9.487541 10.617605 10.592923 40 H 5.900312 6.136289 7.476966 8.482147 8.319571 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130628 5.424677 46 H 3.320374 3.653665 4.738855 5.444901 5.226984 47 H 4.006634 4.726720 5.642012 5.964142 5.410569 48 H 2.663785 3.188631 3.929213 4.240281 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.514548 0.000000 33 H 3.113089 4.158739 0.000000 34 H 4.433457 4.937911 4.899507 0.000000 35 H 2.823116 7.116702 4.801458 3.496261 0.000000 36 H 7.842293 8.677273 8.559026 5.246701 5.201355 37 H 9.136186 8.297928 9.273546 5.652446 6.812391 38 H 11.039099 9.040001 10.892970 7.038733 8.940031 39 H 9.449506 7.313786 9.450599 5.027394 8.081426 40 H 7.127275 6.394541 7.532461 2.767077 5.623229 41 H 3.368335 5.285898 4.134745 3.165040 4.518034 42 H 3.389608 8.044776 4.798034 6.928785 6.055454 43 H 2.134963 8.059018 4.132741 6.554557 4.565499 44 H 2.791908 5.150433 2.706502 3.631942 2.574911 45 H 4.098061 4.579258 3.799998 2.544906 3.017898 46 H 4.248057 7.374732 6.209537 2.666763 3.061480 47 H 4.429974 8.567315 6.828810 3.905829 2.517678 48 H 3.069199 7.874702 5.717743 3.760581 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310151 0.000000 38 H 4.711473 2.459582 0.000000 39 H 6.297347 4.956762 4.300710 0.000000 40 H 4.757471 4.296997 4.956641 2.475662 0.000000 41 H 8.214719 8.816734 10.106720 7.357325 5.450488 42 H 11.084971 12.244113 13.927758 11.594655 9.501861 43 H 9.709108 11.156571 13.133684 11.554000 9.237510 44 H 6.037547 7.109369 9.066315 8.305688 6.107491 45 H 4.817823 5.517151 7.341667 6.676221 4.594646 46 H 5.810666 6.875698 8.450148 6.369339 4.032672 47 H 5.372536 6.960219 8.855906 7.529364 5.142468 48 H 6.701198 8.108443 9.920202 8.081986 5.695535 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961568 4.511425 0.000000 45 H 4.563516 7.189301 6.073256 1.774091 0.000000 46 H 3.492815 6.401559 6.062540 4.763052 4.394184 47 H 4.895077 6.879765 5.990997 4.921323 4.816772 48 H 3.550840 5.138572 4.553019 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436022332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000026 -0.000017 0.000024 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2937 2798. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000240 -0.000001210 -0.000001029 2 9 -0.000000032 -0.000000372 -0.000000294 3 9 0.000001120 0.000001353 0.000000513 4 8 0.000000394 0.000000322 -0.000000084 5 7 -0.000000821 0.000000707 0.000000332 6 7 -0.000000592 0.000000339 0.000000941 7 7 -0.000001212 0.000000995 0.000001050 8 7 -0.000000100 -0.000000458 -0.000000208 9 7 -0.000000385 0.000000139 0.000000154 10 6 -0.000001037 0.000000596 0.000001115 11 6 -0.000000850 0.000000249 0.000000896 12 6 -0.000000497 -0.000000530 -0.000000007 13 6 -0.000000025 0.000000587 0.000000093 14 6 0.000000422 -0.000000514 -0.000000380 15 6 0.000000903 -0.000000157 -0.000000467 16 6 0.000000104 -0.000000403 -0.000000485 17 6 -0.000000086 -0.000000942 -0.000000896 18 6 0.000000016 -0.000000846 -0.000000404 19 6 0.000000064 -0.000000128 0.000000159 20 6 -0.000000067 -0.000000527 -0.000000360 21 6 -0.000000409 -0.000000745 -0.000000620 22 6 -0.000000185 -0.000000717 -0.000000409 23 6 -0.000000448 -0.000000085 -0.000000039 24 6 -0.000000088 0.000000126 0.000000050 25 6 0.000000119 -0.000000156 -0.000000021 26 6 0.000000403 0.000000119 0.000000117 27 6 0.000000676 0.000000677 0.000000296 28 6 0.000000480 0.000001062 0.000000631 29 6 0.000000835 0.000000697 0.000000101 30 6 0.000000449 0.000000277 0.000000117 31 6 0.000000050 0.000000272 0.000000061 32 1 -0.000001076 0.000001034 0.000001321 33 1 -0.000000649 0.000000456 0.000000742 34 1 0.000000115 0.000000164 0.000000218 35 1 0.000000091 -0.000000506 -0.000000569 36 1 -0.000000316 -0.000001429 -0.000000906 37 1 -0.000000692 -0.000001032 -0.000000555 38 1 -0.000000668 -0.000000816 -0.000000305 39 1 0.000000300 0.000000384 0.000000221 40 1 0.000000332 0.000000124 -0.000000065 41 1 0.000000661 0.000000950 0.000000411 42 1 0.000000799 0.000000916 0.000000407 43 1 0.000000278 0.000000133 -0.000000025 44 1 -0.000000624 -0.000000254 -0.000000026 45 1 -0.000000624 -0.000000225 0.000000175 46 1 0.000001032 0.000000029 -0.000000501 47 1 0.000001000 -0.000000559 -0.000000901 48 1 0.000001076 -0.000000097 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000082 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 18 111 DE= 6.05D-11 DEPred=-2.34D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00232 0.00276 0.00323 0.00360 0.00770 Eigenvalues --- 0.00979 0.01063 0.01343 0.01437 0.01638 Eigenvalues --- 0.01808 0.01885 0.02025 0.02062 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02213 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02265 0.02296 0.02307 0.02375 Eigenvalues --- 0.02471 0.02494 0.02724 0.03215 0.04408 Eigenvalues --- 0.04749 0.04849 0.05111 0.05428 0.05534 Eigenvalues --- 0.05624 0.06005 0.06395 0.06590 0.07273 Eigenvalues --- 0.07779 0.08346 0.08502 0.09554 0.12666 Eigenvalues --- 0.15012 0.15522 0.15831 0.15936 0.15985 Eigenvalues --- 0.15997 0.16004 0.16004 0.16008 0.16015 Eigenvalues --- 0.16029 0.16096 0.16205 0.16799 0.18655 Eigenvalues --- 0.19115 0.19330 0.20892 0.21947 0.22126 Eigenvalues --- 0.22248 0.23002 0.23363 0.23613 0.23793 Eigenvalues --- 0.24130 0.24665 0.24809 0.24947 0.25004 Eigenvalues --- 0.25096 0.25241 0.25778 0.26204 0.26999 Eigenvalues --- 0.27747 0.29243 0.29536 0.30586 0.31545 Eigenvalues --- 0.31840 0.33730 0.34118 0.34435 0.34507 Eigenvalues --- 0.34561 0.34637 0.34720 0.34830 0.35354 Eigenvalues --- 0.35425 0.35456 0.35486 0.35498 0.35577 Eigenvalues --- 0.35671 0.35968 0.36164 0.36280 0.37102 Eigenvalues --- 0.39391 0.40574 0.41274 0.42604 0.42623 Eigenvalues --- 0.43166 0.43954 0.45540 0.45785 0.46801 Eigenvalues --- 0.46859 0.47018 0.47107 0.47390 0.47892 Eigenvalues --- 0.48137 0.48185 0.49233 0.52172 0.52770 Eigenvalues --- 0.53173 0.53898 0.54630 0.56278 0.59582 Eigenvalues --- 0.64044 0.67872 1.27201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.03606561D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31648300D-03 Quartic linear search produced a step of -0.87105. Iteration 1 RMS(Cart)= 0.00004372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 -0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 0.00000 -0.00000 1.78584 A7 1.78401 0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92669 -0.00000 -0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 0.00000 0.00000 -0.00000 0.00000 1.92016 A22 1.92632 0.00000 -0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 -0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 0.00000 1.92535 A27 1.94386 0.00000 -0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 -0.00000 0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 -0.00000 0.00000 1.91142 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 -0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 -0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 -0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 -0.00000 0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A44 2.24680 -0.00000 -0.00000 0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 -0.00000 0.00000 2.08793 A47 2.20516 0.00000 -0.00000 0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 -0.00000 0.00000 -0.00000 2.11623 A49 2.09257 0.00000 -0.00000 0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 0.00000 2.07438 A51 2.10890 0.00000 -0.00000 0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 -0.00000 0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A54 2.09132 0.00000 -0.00000 0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 -0.00000 0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 0.00000 2.09169 A60 2.09190 0.00000 -0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 0.00000 2.10059 A63 2.10813 0.00000 -0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 -0.00000 0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 -0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 -0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 -0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 -0.00000 -0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 0.00000 2.08387 A82 2.05240 0.00000 -0.00000 0.00000 0.00000 2.05240 A83 2.14691 -0.00000 -0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 -0.00000 0.00000 3.14374 D1 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00001 -0.00000 0.00001 3.11795 D3 0.00712 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D4 -3.11005 -0.00000 0.00000 -0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00001 -2.97792 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D9 3.10637 0.00000 0.00000 -0.00000 -0.00000 3.10637 D10 -0.00550 -0.00000 -0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 -0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 -0.00000 0.00000 0.00000 0.04572 D14 -1.58683 -0.00000 0.00001 0.00000 0.00001 -1.58682 D15 2.55025 0.00000 0.00001 0.00000 0.00001 2.55026 D16 0.50798 0.00000 0.00001 0.00000 0.00001 0.50799 D17 1.50694 -0.00000 0.00001 0.00000 0.00001 1.50695 D18 -0.63916 0.00000 0.00001 0.00000 0.00001 -0.63915 D19 -2.68144 0.00000 0.00001 0.00000 0.00001 -2.68143 D20 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D21 3.13296 -0.00000 -0.00000 -0.00000 -0.00000 3.13296 D22 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D23 -3.13597 -0.00000 -0.00000 0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 -0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 -0.00000 0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 -0.00001 0.00000 -0.00001 -3.12470 D28 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D119 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 0.00000 -0.00412 D124 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.847342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972140 6.683886 2 9 0 -2.022717 10.800287 2.799958 3 9 0 2.363359 9.401674 -0.057876 4 8 0 1.083669 8.433647 4.451400 5 7 0 1.115802 11.188035 5.100697 6 7 0 2.092487 10.915202 5.989031 7 7 0 2.736816 12.567189 4.584381 8 7 0 -0.483742 7.382293 6.488684 9 7 0 3.757607 4.217039 11.984186 10 6 0 3.038569 11.766996 5.638113 11 6 0 1.518610 12.169524 4.271782 12 6 0 -0.113286 10.433298 5.104931 13 6 0 -0.057444 9.194438 4.170707 14 6 0 -1.348431 8.333691 4.370285 15 6 0 -1.349779 7.107166 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181501 7.280197 8.044546 18 6 0 -0.860941 7.037299 7.767576 19 6 0 2.977491 4.699682 11.271014 20 6 0 0.126034 6.446913 8.681544 21 6 0 -0.110909 6.377409 10.061343 22 6 0 0.818111 5.803920 10.912878 23 6 0 2.015368 5.291661 10.394972 24 6 0 2.267377 5.364770 9.019362 25 6 0 1.329200 5.937575 8.175651 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172045 9.309956 1.960958 28 6 0 1.278447 9.746382 0.649447 29 6 0 0.303697 10.525245 0.045849 30 6 0 -0.815979 10.874532 0.793110 31 6 0 -0.919921 10.436968 2.102816 32 1 0 3.979978 11.816130 6.168290 33 1 0 0.898771 12.558108 3.475569 34 1 0 0.937438 8.020064 5.322184 35 1 0 -2.212719 8.960732 4.132439 36 1 0 -2.731546 7.071922 8.950875 37 1 0 -1.022423 6.792063 10.479767 38 1 0 0.628987 5.756733 11.979931 39 1 0 3.195416 4.970049 8.619772 40 1 0 1.519395 5.989293 7.109471 41 1 0 1.954079 8.706425 2.404511 42 1 0 0.422938 10.848264 -0.982149 43 1 0 -1.610941 11.481369 0.373716 44 1 0 -0.936749 11.089834 4.817266 45 1 0 -0.268734 10.108206 6.135432 46 1 0 -0.459628 6.501013 3.633324 47 1 0 -2.235848 6.493275 3.632623 48 1 0 -1.352884 7.413210 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786257 0.000000 5 N 5.428733 3.910761 5.599854 2.830066 0.000000 6 N 5.889405 5.207523 6.239329 3.088712 1.348142 7 N 7.615169 5.381381 5.631208 4.453847 2.190054 8 N 2.554263 5.259070 7.418985 2.777166 4.355310 9 N 9.345455 12.692570 13.184674 9.037289 10.146740 10 C 7.175853 5.882708 6.204429 4.042416 2.078711 11 C 6.595891 4.072109 5.207738 3.765396 1.346356 12 C 4.081852 3.015544 5.818298 2.420415 1.442326 13 C 4.030186 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714438 3.809957 5.600357 2.946546 5.045222 16 C 1.736837 4.217760 7.161907 2.937455 4.248518 17 C 1.714133 6.318382 9.529201 4.990239 5.899970 18 C 2.541608 6.339324 8.787724 4.090027 5.314920 19 C 8.186564 11.574897 12.281272 8.002262 9.145349 20 C 3.981020 7.626404 9.492824 4.770566 6.023317 21 C 4.698409 8.714618 10.847432 6.093160 7.018187 22 C 6.072019 9.942507 11.648565 6.981167 7.928352 23 C 6.761970 10.214466 11.237231 6.787208 7.975324 24 C 6.292199 9.307563 9.934891 5.628983 7.112839 25 C 4.977260 7.986199 8.992243 4.490068 6.088367 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681715 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908508 2.342898 3.605784 4.790582 4.731319 31 C 5.588271 1.354314 4.064524 3.680152 3.700752 32 H 7.951307 6.957725 6.870822 4.772578 3.120538 33 H 6.798858 3.475842 4.959166 4.242359 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180709 35 H 2.836821 2.279379 6.220424 3.353466 4.120372 36 H 2.449982 7.227511 10.608648 6.054374 6.824100 37 H 4.422725 8.720431 11.371699 6.593303 7.268492 38 H 6.770982 10.804669 12.696553 8.003212 8.778376 39 H 7.117951 9.751452 9.779223 5.816469 7.441239 40 H 4.918266 7.366419 7.982950 3.637316 5.587932 41 H 6.558435 4.511712 2.591184 2.240931 3.759058 42 H 8.859638 4.504206 2.590779 5.982507 6.131601 43 H 7.345501 2.553446 4.506269 5.759951 5.464936 44 H 4.159694 2.309263 6.124346 3.357273 2.074354 45 H 3.480435 3.831555 6.766400 2.732967 2.038050 46 H 4.210518 4.649892 5.477960 2.605012 5.157842 47 H 3.467494 4.391937 6.575050 3.931238 5.952275 48 H 4.608116 3.475545 4.880060 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393866 0.000000 9 N 9.142204 11.203756 7.629444 0.000000 10 C 1.320518 1.357098 5.688213 9.888959 0.000000 11 C 2.202635 1.319046 5.642841 11.302048 2.083065 12 C 2.424727 3.598270 3.370555 10.047380 3.463701 13 C 3.299930 4.399372 2.972981 10.018960 4.284464 14 C 4.596135 5.887070 2.477994 10.049375 5.713207 15 C 5.726448 6.913522 3.170736 10.356371 6.764267 16 C 4.676546 6.406695 1.303203 8.889421 5.947622 17 C 5.975397 8.007176 2.305106 7.757364 7.291873 18 C 5.188843 7.325045 1.377267 6.860368 6.489285 19 C 8.204588 10.327955 6.484383 1.161955 9.037711 20 C 5.575139 7.814135 2.460772 5.391484 6.785913 21 C 6.483074 8.741855 3.729972 4.830108 7.650609 22 C 7.210653 9.459023 4.874380 3.508066 8.265099 23 C 7.144402 9.338992 5.086785 2.591488 8.099667 24 C 6.326199 8.471380 4.247751 3.511161 7.281214 25 C 5.490054 7.670097 2.867024 4.833461 6.583554 26 C 4.052578 4.377409 4.430649 11.359819 4.677858 27 C 4.432765 4.465470 5.192093 11.536379 4.800252 28 C 5.526297 5.056432 6.541477 12.852867 5.662834 29 C 6.218782 5.539664 7.211680 13.937246 6.347825 30 C 5.954698 5.464538 6.689221 13.801453 6.255244 31 C 4.940240 4.905888 5.362568 12.578087 5.471466 32 H 2.099149 2.149024 6.299712 9.571849 1.081551 33 H 3.231344 2.146615 6.146484 12.253282 3.143435 34 H 3.187577 4.945550 1.946080 8.173042 4.307442 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842121 8.897596 3.348333 7.711059 8.143238 37 H 6.846141 9.068602 4.070294 5.634067 8.042588 38 H 8.040058 10.272265 5.833902 3.486967 9.063554 39 H 6.594096 8.614594 4.888422 3.493188 7.423838 40 H 5.084133 7.150309 2.517615 5.649188 6.152612 41 H 4.212676 4.502223 4.937283 10.732077 4.582509 42 H 7.168628 6.268572 8.285431 14.940516 7.177287 43 H 6.750384 6.149121 7.447539 14.710364 7.029466 44 H 3.252660 3.966346 4.092031 10.983489 4.115275 45 H 2.499608 4.181590 2.757103 9.226332 3.733251 46 H 5.616735 6.922446 2.988364 9.630084 6.632279 47 H 6.621222 7.907317 3.466599 10.528597 7.723574 48 H 6.082927 6.931981 4.178292 11.320457 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479451 17 C 7.199311 4.781307 4.814827 3.912039 4.671495 18 C 6.650006 4.379667 4.270400 3.668768 4.344783 19 C 10.340025 8.969272 8.934652 8.918502 9.256063 20 C 7.357550 5.361036 5.284903 4.931625 5.474770 21 C 8.350027 6.404394 6.529785 6.143829 6.764961 22 C 9.225821 7.485379 7.597307 7.341605 7.878999 23 C 9.221997 7.678030 7.633459 7.540951 7.927154 24 C 8.330957 6.832299 6.601561 6.595640 6.864912 25 C 7.356171 5.632195 5.345045 5.233726 5.555871 26 C 3.298954 2.513351 1.523503 2.534425 2.996707 27 C 3.692850 3.577505 2.531399 3.620878 3.664963 28 C 4.364700 4.718063 3.806380 4.768734 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100189 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211946 6.614540 7.613449 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319621 2.641008 1.922198 2.495931 3.092940 35 H 4.923270 2.742592 2.168247 1.093959 2.155181 36 H 8.120547 5.739810 5.874172 4.948421 5.670956 37 H 8.597268 6.555455 6.819591 6.309411 7.043492 38 H 10.066324 8.347866 8.559964 8.273911 8.859050 39 H 8.576079 7.290316 6.944115 7.072395 7.207138 40 H 6.800569 5.141305 4.625550 4.606926 4.781905 41 H 3.958457 3.814231 2.720998 3.861317 3.816823 42 H 5.527207 6.124727 5.433032 6.173280 6.065532 43 H 5.046044 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037637 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303393 6.767303 27 C 4.871779 7.237143 6.558569 10.544734 7.379528 28 C 6.126220 8.528822 7.910998 11.881651 8.759517 29 C 6.573416 8.982521 8.552614 12.926356 9.551941 30 C 5.866608 8.207754 7.960500 12.739924 9.094976 31 C 4.524246 6.845506 6.606870 11.496179 7.764936 32 H 6.725869 7.877743 6.987807 8.814001 7.070914 33 H 5.727963 7.630201 7.210911 11.262544 8.065110 34 H 2.456059 4.205525 3.190601 7.111633 3.797167 35 H 2.118325 4.257905 4.329101 9.800718 5.699422 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826286 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510042 8.764532 8.659182 13.630704 9.868274 44 H 3.390478 5.145685 5.013294 9.889701 6.133423 45 H 2.544599 3.911653 3.527758 8.134145 4.477008 46 H 2.764361 4.799048 4.188161 8.566965 5.082367 47 H 2.690590 4.481882 4.391374 9.420239 5.574248 48 H 3.434104 5.704708 5.401272 10.236038 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038592 9.082114 9.040806 7.933340 6.720660 27 C 8.709882 9.620522 9.380325 8.159983 7.072486 28 C 10.092774 11.004224 10.740711 9.499052 8.435244 29 C 10.848343 11.859504 11.722822 10.536151 9.391062 30 C 10.325764 11.436393 11.462144 10.369947 9.136589 31 C 8.970656 10.104607 10.190680 9.150119 7.885582 32 H 7.840339 8.285843 8.018306 7.258214 6.753780 33 H 9.088064 10.046846 10.095849 9.184271 8.130651 34 H 5.124156 6.015097 5.859974 4.742198 3.554224 35 H 6.800225 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271426 5.282829 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061306 8.689755 7.417619 6.431412 42 H 11.926117 12.926455 12.761292 11.554258 10.430795 43 H 11.052177 12.215059 12.324292 11.278357 10.012406 44 H 7.098543 8.256931 8.569984 7.791046 6.554316 45 H 5.418167 6.521664 6.823483 6.103204 4.910199 46 H 6.438658 7.423643 7.301235 6.143046 4.914275 47 H 6.771797 7.924897 8.077505 7.111224 5.801506 48 H 7.828306 8.929709 8.929458 7.816209 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645089 6.483807 7.257114 7.265010 33 H 3.118538 3.594331 4.004612 4.031082 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036573 4.993669 5.047798 4.094464 36 H 7.295126 8.312988 9.599297 10.021857 9.202086 37 H 8.338115 9.150169 10.519373 11.160729 10.513825 38 H 10.060619 10.644254 12.029921 12.855615 12.386476 39 H 8.159300 8.201746 9.487583 10.617645 10.592963 40 H 5.900362 6.136339 7.477011 8.482189 8.319613 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320381 3.653673 4.738865 5.444912 5.226994 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663786 3.188629 3.929213 4.240286 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937921 4.899523 0.000000 35 H 2.823114 7.116705 4.801455 3.496261 0.000000 36 H 7.842285 8.677260 8.558996 5.246696 5.201356 37 H 9.136146 8.297838 9.273459 5.652407 6.812379 38 H 11.039073 9.039946 10.892918 7.038708 8.940024 39 H 9.449547 7.313968 9.450716 5.027439 8.081438 40 H 7.127319 6.394711 7.532579 2.767147 5.623242 41 H 3.368335 5.285883 4.134767 3.165038 4.518033 42 H 3.389608 8.044754 4.798045 6.928784 6.055451 43 H 2.134963 8.059002 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706495 3.631944 2.574911 45 H 4.098063 4.579262 3.799994 2.544909 3.017905 46 H 4.248066 7.374728 6.209551 2.666750 3.061480 47 H 4.429977 8.567315 6.828814 3.905822 2.517677 48 H 3.069207 7.874692 5.717752 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310180 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757452 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816695 10.106692 7.357370 5.450542 42 H 11.084967 12.244075 13.927730 11.594694 9.501902 43 H 9.709101 11.156532 13.133658 11.554038 9.237549 44 H 6.037519 7.109297 9.066271 8.305758 6.107567 45 H 4.817798 5.517074 7.341621 6.676297 4.594737 46 H 5.810672 6.875699 8.450142 6.369291 4.032616 47 H 5.372556 6.960248 8.855920 7.529310 5.142404 48 H 6.701208 8.108445 9.920197 8.081952 5.695499 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401570 6.062550 4.763050 4.394180 47 H 4.895077 6.879767 5.990999 4.921321 4.816774 48 H 3.550834 5.138576 4.553028 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433942075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= 0.000007 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000021 0.000015 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3142 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2436 619. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000159 -0.000001191 -0.000000856 2 9 -0.000000072 -0.000000323 -0.000000224 3 9 0.000001011 0.000001387 0.000000614 4 8 0.000000268 0.000000365 0.000000161 5 7 -0.000000697 0.000000287 0.000000608 6 7 -0.000000854 0.000000457 0.000000748 7 7 -0.000001007 0.000000828 0.000001155 8 7 0.000000114 -0.000000418 -0.000000347 9 7 -0.000000247 0.000000106 0.000000194 10 6 -0.000001007 0.000000789 0.000001082 11 6 -0.000000797 0.000000508 0.000000730 12 6 -0.000000469 -0.000000051 0.000000160 13 6 0.000000097 0.000000024 -0.000000012 14 6 0.000000332 -0.000000338 -0.000000431 15 6 0.000000873 -0.000000236 -0.000000607 16 6 0.000000107 -0.000000604 -0.000000482 17 6 -0.000000173 -0.000001073 -0.000000752 18 6 -0.000000116 -0.000000689 -0.000000487 19 6 -0.000000199 -0.000000041 0.000000105 20 6 -0.000000144 -0.000000496 -0.000000356 21 6 -0.000000461 -0.000000836 -0.000000417 22 6 -0.000000493 -0.000000600 -0.000000274 23 6 -0.000000188 -0.000000195 -0.000000072 24 6 0.000000110 0.000000073 0.000000008 25 6 0.000000140 -0.000000008 -0.000000127 26 6 0.000000319 0.000000301 0.000000105 27 6 0.000000585 0.000000741 0.000000300 28 6 0.000000778 0.000000954 0.000000372 29 6 0.000000673 0.000000749 0.000000288 30 6 0.000000394 0.000000314 0.000000049 31 6 0.000000215 0.000000098 -0.000000034 32 1 -0.000001152 0.000000985 0.000001320 33 1 -0.000000744 0.000000452 0.000000697 34 1 0.000000187 0.000000209 0.000000072 35 1 0.000000194 -0.000000545 -0.000000520 36 1 -0.000000385 -0.000001388 -0.000000925 37 1 -0.000000668 -0.000001124 -0.000000565 38 1 -0.000000705 -0.000000834 -0.000000317 39 1 0.000000326 0.000000411 0.000000164 40 1 0.000000371 0.000000115 -0.000000081 41 1 0.000000667 0.000000908 0.000000407 42 1 0.000000816 0.000000931 0.000000352 43 1 0.000000312 0.000000135 -0.000000042 44 1 -0.000000614 -0.000000279 0.000000066 45 1 -0.000000641 -0.000000301 0.000000082 46 1 0.000001031 0.000000027 -0.000000476 47 1 0.000001032 -0.000000512 -0.000000878 48 1 0.000001040 -0.000000069 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 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 0.000000090 RMS 0.000000015 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 112 DE= -1.14D-11 DEPred=-3.85D-11 R= 2.95D-01 Trust test= 2.95D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00229 0.00236 0.00323 0.00344 0.00769 Eigenvalues --- 0.00975 0.01077 0.01342 0.01450 0.01638 Eigenvalues --- 0.01807 0.01885 0.02028 0.02061 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02215 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02295 0.02307 0.02376 Eigenvalues --- 0.02469 0.02494 0.02722 0.03216 0.04390 Eigenvalues --- 0.04759 0.04771 0.05118 0.05441 0.05545 Eigenvalues --- 0.05626 0.05997 0.06402 0.06618 0.07275 Eigenvalues --- 0.07797 0.08357 0.08488 0.09552 0.12672 Eigenvalues --- 0.15219 0.15530 0.15836 0.15935 0.15993 Eigenvalues --- 0.16000 0.16004 0.16005 0.16010 0.16018 Eigenvalues --- 0.16030 0.16091 0.16216 0.16900 0.18681 Eigenvalues --- 0.19118 0.19347 0.20864 0.21945 0.22115 Eigenvalues --- 0.22243 0.23006 0.23380 0.23653 0.23837 Eigenvalues --- 0.24133 0.24678 0.24807 0.24947 0.25004 Eigenvalues --- 0.25095 0.25244 0.25796 0.26233 0.27061 Eigenvalues --- 0.27833 0.29236 0.29596 0.30633 0.31547 Eigenvalues --- 0.32016 0.33746 0.34103 0.34445 0.34510 Eigenvalues --- 0.34579 0.34659 0.34724 0.34831 0.35352 Eigenvalues --- 0.35425 0.35456 0.35491 0.35498 0.35577 Eigenvalues --- 0.35671 0.35970 0.36179 0.36284 0.37140 Eigenvalues --- 0.39393 0.40620 0.41342 0.42625 0.42683 Eigenvalues --- 0.43166 0.43958 0.45542 0.45822 0.46783 Eigenvalues --- 0.46870 0.47028 0.47117 0.47391 0.47878 Eigenvalues --- 0.48106 0.48188 0.49381 0.52150 0.52776 Eigenvalues --- 0.53227 0.53912 0.54622 0.56289 0.59562 Eigenvalues --- 0.64091 0.67957 1.27270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.44451104D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70458 0.29542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 -0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 -0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 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2.04871 R50 2.61684 0.00000 0.00000 -0.00000 0.00000 2.61684 R51 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 -0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 -0.00000 0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 -0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 -0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 -0.00000 0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.047548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961292 7.972138 6.683887 2 9 0 -2.022716 10.800289 2.799959 3 9 0 2.363356 9.401669 -0.057878 4 8 0 1.083667 8.433644 4.451399 5 7 0 1.115807 11.188031 5.100698 6 7 0 2.092488 10.915197 5.989034 7 7 0 2.736826 12.567179 4.584382 8 7 0 -0.483744 7.382295 6.488685 9 7 0 3.757612 4.217048 11.984186 10 6 0 3.038574 11.766986 5.638116 11 6 0 1.518620 12.169516 4.271781 12 6 0 -0.113285 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348434 8.333693 4.370286 15 6 0 -1.349787 7.107169 3.450946 16 6 0 -1.467938 7.888968 5.800948 17 6 0 -2.181502 7.280196 8.044546 18 6 0 -0.860943 7.037299 7.767576 19 6 0 2.977495 4.699690 11.271013 20 6 0 0.126034 6.446915 8.681544 21 6 0 -0.110918 6.377391 10.061341 22 6 0 0.818104 5.803904 10.912875 23 6 0 2.015371 5.291667 10.394972 24 6 0 2.267388 5.364794 9.019364 25 6 0 1.329209 5.937597 8.175653 26 6 0 0.054295 9.652225 2.721912 27 6 0 1.172043 9.309953 1.960957 28 6 0 1.278445 9.746379 0.649445 29 6 0 0.303696 10.525243 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436969 2.102816 32 1 0 3.979982 11.816119 6.168295 33 1 0 0.898784 12.558100 3.475566 34 1 0 0.937436 8.020063 5.322184 35 1 0 -2.212721 8.960737 4.132443 36 1 0 -2.731548 7.071920 8.950875 37 1 0 -1.022441 6.792028 10.479764 38 1 0 0.628972 5.756702 11.979927 39 1 0 3.195435 4.970090 8.619777 40 1 0 1.519411 5.989330 7.109476 41 1 0 1.954076 8.706421 2.404510 42 1 0 0.422937 10.848262 -0.982150 43 1 0 -1.610940 11.481371 0.373716 44 1 0 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6.318384 9.529201 4.990239 5.899972 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574895 12.281268 8.002259 9.145341 20 C 3.981020 7.626404 9.492822 4.770565 6.023313 21 C 4.698408 8.714624 10.847436 6.093165 7.018197 22 C 6.072019 9.942512 11.648568 6.981170 7.928358 23 C 6.761971 10.214465 11.237228 6.787206 7.975316 24 C 6.292200 9.307556 9.934883 5.628974 7.112818 25 C 4.977261 7.986192 8.992235 4.490057 6.088345 26 C 5.254874 2.374472 3.622399 2.352800 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681716 29 C 7.825729 3.615655 2.348484 4.938827 5.162394 30 C 6.908510 2.342898 3.605784 4.790581 4.731321 31 C 5.588273 1.354314 4.064524 3.680152 3.700754 32 H 7.951308 6.957728 6.870828 4.772579 3.120538 33 H 6.798865 3.475846 4.959159 4.242354 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180707 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227513 10.608647 6.054374 6.824102 37 H 4.422724 8.720443 11.371708 6.593314 7.268514 38 H 6.770982 10.804677 12.696559 8.003219 8.778390 39 H 7.117952 9.751441 9.779209 5.816455 7.441207 40 H 4.918268 7.366406 7.982936 3.637296 5.587896 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345503 2.553446 4.506269 5.759951 5.464938 44 H 4.159701 2.309263 6.124344 3.357273 2.074354 45 H 3.480439 3.831554 6.766400 2.732968 2.038050 46 H 4.210516 4.649889 5.477957 2.605013 5.157842 47 H 3.467488 4.391935 6.575051 3.931239 5.952275 48 H 4.608112 3.475541 4.880062 3.343432 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400911 6.393861 0.000000 9 N 9.142192 11.203740 7.629444 0.000000 10 C 1.320518 1.357098 5.688208 9.888942 0.000000 11 C 2.202635 1.319046 5.642837 11.302036 2.083065 12 C 2.424727 3.598270 3.370554 10.047376 3.463701 13 C 3.299931 4.399371 2.972980 10.018958 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913522 3.170739 10.356375 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975396 8.007177 2.305106 7.757365 7.291872 18 C 5.188840 7.325042 1.377267 6.860369 6.489281 19 C 8.204576 10.327940 6.484383 1.161955 9.037696 20 C 5.575132 7.814129 2.460772 5.391485 6.785905 21 C 6.483083 8.741865 3.729974 4.830108 7.650618 22 C 7.210658 9.459028 4.874381 3.508066 8.265103 23 C 7.144392 9.338979 5.086785 2.591488 8.099654 24 C 6.326173 8.471351 4.247749 3.511162 7.281183 25 C 5.490027 7.670069 2.867022 4.833461 6.583525 26 C 4.052581 4.377410 4.430648 11.359816 4.677860 27 C 4.432768 4.465470 5.192092 11.536376 4.800255 28 C 5.526302 5.056433 6.541477 12.852864 5.662839 29 C 6.218786 5.539667 7.211679 13.937243 6.347829 30 C 5.954702 5.464543 6.689221 13.801450 6.255249 31 C 4.940244 4.905891 5.362567 12.578084 5.471469 32 H 2.099149 2.149025 6.299706 9.571829 1.081551 33 H 3.231344 2.146615 6.146481 12.253272 3.143435 34 H 3.187575 4.945546 1.946079 8.173040 4.307439 35 H 5.079535 6.140740 3.321553 10.945197 6.141513 36 H 6.842119 8.897598 3.348333 7.711061 8.143238 37 H 6.846164 9.068627 4.070298 5.634067 8.042612 38 H 8.040071 10.272280 5.833904 3.486967 9.063568 39 H 6.594057 8.614551 4.888419 3.493188 7.423793 40 H 5.084090 7.150266 2.517611 5.649187 6.152566 41 H 4.212679 4.502221 4.937283 10.732073 4.582511 42 H 7.168632 6.268575 8.285431 14.940512 7.177293 43 H 6.750387 6.149126 7.447539 14.710362 7.029471 44 H 3.252660 3.966346 4.092032 10.983486 4.115275 45 H 2.499608 4.181590 2.757102 9.226329 3.733251 46 H 5.616736 6.922444 2.988368 9.630091 6.632279 47 H 6.621222 7.907317 3.466601 10.528602 7.723574 48 H 6.082931 6.931982 4.178295 11.320462 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502948 2.479451 17 C 7.199314 4.781310 4.814828 3.912039 4.671494 18 C 6.650004 4.379667 4.270400 3.668769 4.344784 19 C 10.340014 8.969268 8.934650 8.918502 9.256068 20 C 7.357546 5.361035 5.284903 4.931625 5.474773 21 C 8.350037 6.404404 6.529791 6.143831 6.764961 22 C 9.225827 7.485386 7.597311 7.341607 7.879000 23 C 9.221987 7.678027 7.633457 7.540951 7.927158 24 C 8.330933 6.832286 6.601552 6.595639 6.864919 25 C 7.356148 5.632180 5.345036 5.233724 5.555878 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692848 3.577505 2.531399 3.620878 3.664963 28 C 4.364699 4.718062 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100188 30 C 4.385030 4.390930 3.847890 4.419906 4.641343 31 C 3.694944 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565365 4.867867 5.896552 34 H 4.319616 2.641007 1.922198 2.495931 3.092943 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120550 5.739813 5.874173 4.948421 5.670955 37 H 8.597292 6.555475 6.819603 6.309415 7.043490 38 H 10.066339 8.347879 8.559971 8.273914 8.859050 39 H 8.576043 7.290296 6.944102 7.072392 7.207147 40 H 6.800531 5.141280 4.625533 4.606923 4.781915 41 H 3.958453 3.814231 2.720998 3.861318 3.816824 42 H 5.527208 6.124726 5.433032 6.173280 6.065531 43 H 5.046048 5.072062 4.696866 5.094051 5.354548 44 H 2.737166 1.091734 2.187177 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037635 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719885 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940815 3.761741 2.452864 2.422912 25 C 4.155852 3.760965 2.484479 3.718940 1.401057 26 C 3.860923 6.241454 5.756234 10.303390 6.767302 27 C 4.871779 7.237143 6.558568 10.544731 7.379527 28 C 6.126220 8.528822 7.910997 11.881648 8.759516 29 C 6.573416 8.982522 8.552614 12.926353 9.551940 30 C 5.866608 8.207755 7.960500 12.739922 9.094976 31 C 4.524247 6.845507 6.606871 11.496177 7.764935 32 H 6.725867 7.877741 6.987801 8.813982 7.070905 33 H 5.727964 7.630205 7.210911 11.262534 8.065107 34 H 2.456059 4.205524 3.190601 7.111631 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603309 2.937506 37 H 4.826289 2.740806 2.728040 4.582952 2.161410 38 H 6.864647 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880385 4.631824 2.673887 3.406765 40 H 3.774272 4.029572 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783464 6.917244 42 H 7.638275 10.049649 9.629615 13.945276 10.622946 43 H 6.510042 8.764534 8.659182 13.630702 9.868274 44 H 3.390481 5.145691 5.013297 9.889699 6.133424 45 H 2.544599 3.911655 3.527759 8.134142 4.477007 46 H 2.764362 4.799049 4.188165 8.566972 5.082372 47 H 2.690589 4.481879 4.391374 9.420243 5.574249 48 H 3.434104 5.704707 5.401273 10.236043 6.523406 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038597 9.082118 9.040804 7.933332 6.720652 27 C 8.709887 9.620525 9.380322 8.159974 7.072478 28 C 10.092779 11.004227 10.740708 9.499044 8.435236 29 C 10.848348 11.859508 11.722820 10.536142 9.391054 30 C 10.325769 11.436396 11.462142 10.369939 9.136581 31 C 8.970662 10.104611 10.190679 9.150111 7.885575 32 H 7.840346 8.285846 8.018290 7.258179 6.753747 33 H 9.088075 10.046853 10.095841 9.184249 8.130630 34 H 5.124161 6.015100 5.859972 4.742190 3.554214 35 H 6.800227 8.070053 8.399888 7.542160 6.167025 36 H 2.929710 4.249392 5.271428 5.282833 4.286887 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265328 9.061309 8.689752 7.417609 6.431402 42 H 11.926122 12.926459 12.761289 11.554250 10.430787 43 H 11.052183 12.215063 12.324291 11.278350 10.012399 44 H 7.098554 8.256940 8.569982 7.791035 6.554304 45 H 5.418178 6.521673 6.823480 6.103192 4.910185 46 H 6.438660 7.423646 7.301242 6.143056 4.914286 47 H 6.771793 7.924895 8.077508 7.111233 5.801515 48 H 7.828307 8.929711 8.929463 7.816216 6.535082 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654291 5.645094 6.483813 7.257120 7.265015 33 H 3.118536 3.594325 4.004607 4.031079 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993670 5.047800 4.094465 36 H 7.295127 8.312988 9.599297 10.021858 9.202087 37 H 8.338127 9.150180 10.519384 11.160740 10.513836 38 H 10.060626 10.644261 12.029927 12.855622 12.386483 39 H 8.159286 8.201732 9.487569 10.617632 10.592950 40 H 5.900347 6.136323 7.476997 8.482176 8.319600 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320379 3.653670 4.738862 5.444909 5.226990 47 H 4.006636 4.726722 5.642015 5.964144 5.410571 48 H 2.663787 3.188631 3.929214 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937918 4.899518 0.000000 35 H 2.823115 7.116704 4.801456 3.496261 0.000000 36 H 7.842287 8.677258 8.559001 5.246696 5.201356 37 H 9.136157 8.297861 9.273483 5.652417 6.812382 38 H 11.039080 9.039960 10.892933 7.038714 8.940026 39 H 9.449534 7.313918 9.450683 5.027426 8.081434 40 H 7.127306 6.394662 7.532545 2.767126 5.623238 41 H 3.368335 5.285886 4.134760 3.165038 4.518034 42 H 3.389608 8.044761 4.798042 6.928784 6.055452 43 H 2.134963 8.059008 4.132739 6.554556 4.565497 44 H 2.791908 5.150434 2.706496 3.631943 2.574910 45 H 4.098062 4.579261 3.799995 2.544909 3.017902 46 H 4.248063 7.374729 6.209547 2.666754 3.061480 47 H 4.429976 8.567315 6.828813 3.905824 2.517677 48 H 3.069204 7.874696 5.717750 3.760573 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310170 0.000000 38 H 4.711480 2.459584 0.000000 39 H 6.297336 4.956762 4.300709 0.000000 40 H 4.757458 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816705 10.106698 7.357355 5.450525 42 H 11.084968 12.244085 13.927737 11.594681 9.501889 43 H 9.709103 11.156544 13.133665 11.554026 9.237536 44 H 6.037525 7.109318 9.066285 8.305740 6.107546 45 H 4.817801 5.517096 7.341635 6.676278 4.594712 46 H 5.810672 6.875699 8.450143 6.369303 4.032631 47 H 5.372552 6.960240 8.855915 7.529323 5.142421 48 H 6.701207 8.108445 9.920198 8.081961 5.695508 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492820 6.401566 6.062546 4.763050 4.394182 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550838 5.138576 4.553025 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435639084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3140 1527. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000107 -0.000001155 -0.000000850 2 9 -0.000000048 -0.000000331 -0.000000236 3 9 0.000001039 0.000001379 0.000000596 4 8 0.000000276 0.000000366 0.000000165 5 7 -0.000000735 0.000000273 0.000000519 6 7 -0.000000839 0.000000441 0.000000787 7 7 -0.000001000 0.000000813 0.000001128 8 7 0.000000104 -0.000000395 -0.000000347 9 7 -0.000000241 0.000000102 0.000000199 10 6 -0.000000993 0.000000825 0.000001057 11 6 -0.000000786 0.000000546 0.000000822 12 6 -0.000000505 -0.000000094 0.000000148 13 6 0.000000093 0.000000043 -0.000000007 14 6 0.000000307 -0.000000353 -0.000000419 15 6 0.000000873 -0.000000209 -0.000000600 16 6 0.000000095 -0.000000561 -0.000000538 17 6 -0.000000231 -0.000001115 -0.000000763 18 6 -0.000000093 -0.000000697 -0.000000447 19 6 -0.000000092 -0.000000110 0.000000205 20 6 -0.000000132 -0.000000515 -0.000000360 21 6 -0.000000466 -0.000000754 -0.000000464 22 6 -0.000000576 -0.000000571 -0.000000213 23 6 -0.000000218 -0.000000178 -0.000000107 24 6 0.000000118 0.000000083 -0.000000124 25 6 0.000000085 -0.000000060 -0.000000129 26 6 0.000000297 0.000000306 0.000000081 27 6 0.000000585 0.000000745 0.000000307 28 6 0.000000755 0.000000964 0.000000394 29 6 0.000000674 0.000000748 0.000000275 30 6 0.000000390 0.000000312 0.000000065 31 6 0.000000213 0.000000099 -0.000000028 32 1 -0.000001155 0.000000982 0.000001314 33 1 -0.000000736 0.000000444 0.000000710 34 1 0.000000179 0.000000194 0.000000081 35 1 0.000000192 -0.000000568 -0.000000535 36 1 -0.000000385 -0.000001399 -0.000000929 37 1 -0.000000639 -0.000001106 -0.000000551 38 1 -0.000000687 -0.000000822 -0.000000279 39 1 0.000000342 0.000000379 0.000000174 40 1 0.000000371 0.000000103 -0.000000069 41 1 0.000000660 0.000000913 0.000000404 42 1 0.000000816 0.000000933 0.000000346 43 1 0.000000310 0.000000134 -0.000000041 44 1 -0.000000616 -0.000000289 0.000000072 45 1 -0.000000624 -0.000000276 0.000000088 46 1 0.000001043 0.000000014 -0.000000467 47 1 0.000001042 -0.000000507 -0.000000888 48 1 0.000001046 -0.000000076 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 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 0.000000201 RMS 0.000000025 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 18 113 DE= -2.73D-12 DEPred=-6.05D-12 R= 4.51D-01 Trust test= 4.51D-01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00234 0.00285 0.00320 0.00358 0.00769 Eigenvalues --- 0.00979 0.01061 0.01344 0.01439 0.01639 Eigenvalues --- 0.01807 0.01884 0.02025 0.02059 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02213 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02265 0.02296 0.02306 0.02375 Eigenvalues --- 0.02470 0.02494 0.02723 0.03215 0.04392 Eigenvalues --- 0.04746 0.04796 0.05098 0.05428 0.05533 Eigenvalues --- 0.05624 0.05998 0.06389 0.06595 0.07235 Eigenvalues --- 0.07780 0.08336 0.08488 0.09539 0.12648 Eigenvalues --- 0.14969 0.15511 0.15825 0.15935 0.15991 Eigenvalues --- 0.15999 0.16004 0.16004 0.16010 0.16016 Eigenvalues --- 0.16031 0.16087 0.16200 0.16796 0.18654 Eigenvalues --- 0.19115 0.19333 0.20886 0.21956 0.22124 Eigenvalues --- 0.22259 0.23003 0.23343 0.23633 0.23801 Eigenvalues --- 0.24137 0.24674 0.24812 0.24945 0.25002 Eigenvalues --- 0.25098 0.25241 0.25787 0.26217 0.27019 Eigenvalues --- 0.27839 0.29236 0.29553 0.30601 0.31528 Eigenvalues --- 0.31886 0.33764 0.34148 0.34427 0.34508 Eigenvalues --- 0.34576 0.34640 0.34725 0.34828 0.35351 Eigenvalues --- 0.35425 0.35456 0.35485 0.35496 0.35578 Eigenvalues --- 0.35671 0.35969 0.36161 0.36309 0.37129 Eigenvalues --- 0.39409 0.40568 0.41406 0.42585 0.42736 Eigenvalues --- 0.43115 0.43945 0.45543 0.45738 0.46724 Eigenvalues --- 0.46844 0.47009 0.47067 0.47381 0.47882 Eigenvalues --- 0.48070 0.48188 0.49263 0.52148 0.52792 Eigenvalues --- 0.53184 0.53903 0.54625 0.56237 0.59522 Eigenvalues --- 0.64049 0.67944 1.27233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-9.78211041D-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= 2.34096438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 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2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.328954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972145 6.683888 2 9 0 -2.022718 10.800283 2.799956 3 9 0 2.363363 9.401678 -0.057874 4 8 0 1.083670 8.433648 4.451400 5 7 0 1.115799 11.188036 5.100699 6 7 0 2.092483 10.915205 5.989034 7 7 0 2.736811 12.567193 4.584385 8 7 0 -0.483742 7.382290 6.488682 9 7 0 3.757606 4.217034 11.984184 10 6 0 3.038563 11.767000 5.638117 11 6 0 1.518607 12.169526 4.271784 12 6 0 -0.113289 10.433297 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333689 4.370284 15 6 0 -1.349778 7.107164 3.450945 16 6 0 -1.467935 7.888966 5.800946 17 6 0 -2.181498 7.280203 8.044548 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977491 4.699678 11.271012 20 6 0 0.126035 6.446913 8.681543 21 6 0 -0.110904 6.377419 10.061344 22 6 0 0.818117 5.803928 10.912878 23 6 0 2.015368 5.291658 10.394971 24 6 0 2.267372 5.364758 9.019359 25 6 0 1.329196 5.937564 8.175648 26 6 0 0.054297 9.652226 2.721912 27 6 0 1.172047 9.309958 1.960959 28 6 0 1.278450 9.746384 0.649448 29 6 0 0.303699 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979972 11.816136 6.168295 33 1 0 0.898768 12.558109 3.475570 34 1 0 0.937439 8.020064 5.322184 35 1 0 -2.212719 8.960729 4.132438 36 1 0 -2.731542 7.071931 8.950878 37 1 0 -1.022413 6.792082 10.479769 38 1 0 0.628996 5.756749 11.979933 39 1 0 3.195407 4.970028 8.619768 40 1 0 1.519387 5.989275 7.109468 41 1 0 1.954082 8.706428 2.404513 42 1 0 0.422941 10.848265 -0.982149 43 1 0 -1.610941 11.481367 0.373714 44 1 0 -0.936752 11.089833 4.817265 45 1 0 -0.268738 10.108205 6.135431 46 1 0 -0.459625 6.501013 3.633322 47 1 0 -2.235845 6.493272 3.632622 48 1 0 -1.352884 7.413208 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786256 0.000000 5 N 5.428727 3.910762 5.599854 2.830066 0.000000 6 N 5.889398 5.207524 6.239329 3.088712 1.348142 7 N 7.615163 5.381383 5.631209 4.453848 2.190054 8 N 2.554264 5.259071 7.418985 2.777166 4.355311 9 N 9.345455 12.692571 13.184673 9.037290 10.146743 10 C 7.175846 5.882710 6.204430 4.042418 2.078711 11 C 6.595885 4.072111 5.207738 3.765397 1.346356 12 C 4.081847 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714441 3.809956 5.600359 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318380 9.529201 4.990237 5.899964 18 C 2.541608 6.339323 8.787723 4.090026 5.314917 19 C 8.186564 11.574898 12.281271 8.002262 9.145352 20 C 3.981020 7.626404 9.492823 4.770565 6.023315 21 C 4.698409 8.714615 10.847429 6.093156 7.018179 22 C 6.072019 9.942505 11.648562 6.981164 7.928346 23 C 6.761970 10.214467 11.237230 6.787208 7.975325 24 C 6.292199 9.307566 9.934893 5.628986 7.112847 25 C 4.977259 7.986202 8.992245 4.490071 6.088374 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790581 4.731319 31 C 5.588269 1.354314 4.064524 3.680152 3.700753 32 H 7.951300 6.957726 6.870823 4.772580 3.120538 33 H 6.798852 3.475844 4.959165 4.242359 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449983 7.227509 10.608647 6.054372 6.824093 37 H 4.422725 8.720425 11.371693 6.593296 7.268477 38 H 6.770983 10.804666 12.696548 8.003207 8.778367 39 H 7.117950 9.751457 9.779227 5.816475 7.441252 40 H 4.918265 7.366424 7.982955 3.637325 5.587947 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131601 43 H 7.345500 2.553445 4.506269 5.759951 5.464937 44 H 4.159688 2.309263 6.124345 3.357273 2.074354 45 H 3.480428 3.831555 6.766399 2.732967 2.038050 46 H 4.210522 4.649891 5.477960 2.605012 5.157843 47 H 3.467499 4.391936 6.575052 3.931239 5.952275 48 H 4.608118 3.475543 4.880063 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393867 0.000000 9 N 9.142208 11.203759 7.629444 0.000000 10 C 1.320518 1.357098 5.688214 9.888962 0.000000 11 C 2.202635 1.319046 5.642842 11.302051 2.083065 12 C 2.424727 3.598270 3.370557 10.047382 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284465 14 C 4.596135 5.887071 2.477994 10.049375 5.713207 15 C 5.726449 6.913524 3.170735 10.356370 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947621 17 C 5.975390 8.007169 2.305106 7.757364 7.291865 18 C 5.188840 7.325042 1.377267 6.860369 6.489282 19 C 8.204591 10.327958 6.484383 1.161955 9.037714 20 C 5.575137 7.814134 2.460772 5.391485 6.785911 21 C 6.483064 8.741846 3.729971 4.830108 7.650599 22 C 7.210645 9.459015 4.874379 3.508066 8.265090 23 C 7.144404 9.338993 5.086785 2.591488 8.099669 24 C 6.326209 8.471390 4.247751 3.511162 7.281225 25 C 5.490063 7.670106 2.867024 4.833462 6.583564 26 C 4.052579 4.377411 4.430649 11.359819 4.677859 27 C 4.432765 4.465471 5.192093 11.536379 4.800253 28 C 5.526298 5.056433 6.541477 12.852867 5.662836 29 C 6.218782 5.539665 7.211680 13.937246 6.347826 30 C 5.954699 5.464540 6.689222 13.801453 6.255246 31 C 4.940241 4.905889 5.362568 12.578088 5.471467 32 H 2.099149 2.149025 6.299713 9.571853 1.081551 33 H 3.231344 2.146615 6.146485 12.253285 3.143435 34 H 3.187578 4.945551 1.946080 8.173043 4.307443 35 H 5.079536 6.140740 3.321554 10.945198 6.141514 36 H 6.842112 8.897587 3.348333 7.711058 8.143229 37 H 6.846125 9.068585 4.070293 5.634068 8.042570 38 H 8.040046 10.272252 5.833901 3.486967 9.063540 39 H 6.594113 8.614612 4.888422 3.493188 7.423858 40 H 5.084151 7.150327 2.517616 5.649188 6.152631 41 H 4.212676 4.502224 4.937283 10.732076 4.582510 42 H 7.168628 6.268573 8.285431 14.940516 7.177289 43 H 6.750385 6.149123 7.447539 14.710365 7.029467 44 H 3.252660 3.966345 4.092032 10.983492 4.115275 45 H 2.499608 4.181590 2.757105 9.226335 3.733251 46 H 5.616736 6.922447 2.988363 9.630083 6.632281 47 H 6.621222 7.907319 3.466597 10.528595 7.723574 48 H 6.082929 6.931983 4.178291 11.320456 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199305 4.781302 4.814825 3.912039 4.671498 18 C 6.650003 4.379665 4.270399 3.668768 4.344783 19 C 10.340027 8.969274 8.934653 8.918502 9.256063 20 C 7.357549 5.361035 5.284903 4.931625 5.474771 21 C 8.350018 6.404389 6.529782 6.143828 6.764962 22 C 9.225814 7.485375 7.597304 7.341604 7.879000 23 C 9.221998 7.678031 7.633459 7.540951 7.927153 24 C 8.330965 6.832305 6.601563 6.595640 6.864910 25 C 7.356179 5.632201 5.345048 5.233726 5.555869 26 C 3.298955 2.513351 1.523503 2.534426 2.996707 27 C 3.692851 3.577504 2.531399 3.620878 3.664964 28 C 4.364701 4.718062 3.806380 4.768735 4.660628 29 C 4.694484 5.077069 4.349244 5.121834 5.100190 30 C 4.385029 4.390930 3.847890 4.419906 4.641345 31 C 3.694944 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565367 4.867868 5.896555 34 H 4.319622 2.641008 1.922198 2.495931 3.092940 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120539 5.739804 5.874170 4.948421 5.670959 37 H 8.597253 6.555444 6.819585 6.309409 7.043494 38 H 10.066314 8.347859 8.559960 8.273910 8.859052 39 H 8.576094 7.290327 6.944121 7.072396 7.207134 40 H 6.800584 5.141316 4.625557 4.606927 4.781900 41 H 3.958458 3.814230 2.720998 3.861318 3.816825 42 H 5.527208 6.124726 5.433032 6.173280 6.065533 43 H 5.046046 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304061 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719883 3.028175 2.501873 3.717028 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718941 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237142 6.558568 10.544733 7.379527 28 C 6.126220 8.528822 7.910997 11.881650 8.759516 29 C 6.573416 8.982521 8.552613 12.926356 9.551940 30 C 5.866608 8.207753 7.960499 12.739925 9.094976 31 C 4.524246 6.845504 6.606870 11.496180 7.764935 32 H 6.725868 7.877736 6.987804 8.814004 7.070912 33 H 5.727962 7.630195 7.210909 11.262546 8.065109 34 H 2.456059 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826285 2.740810 2.728039 4.582953 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774275 4.029568 2.682800 4.594299 2.149949 41 H 4.890215 7.137726 6.282736 9.783466 6.917244 42 H 7.638275 10.049648 9.629615 13.945279 10.622946 43 H 6.510042 8.764531 8.659181 13.630704 9.868274 44 H 3.390477 5.145681 5.013293 9.889704 6.133423 45 H 2.544598 3.911646 3.527755 8.134148 4.477007 46 H 2.764362 4.799052 4.188163 8.566965 5.082368 47 H 2.690590 4.481886 4.391374 9.420236 5.574247 48 H 3.434104 5.704710 5.401273 10.236038 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038589 9.082111 9.040806 7.933342 6.720663 27 C 8.709879 9.620519 9.380324 8.159985 7.072489 28 C 10.092771 11.004221 10.740710 9.499054 8.435246 29 C 10.848340 11.859501 11.722822 10.536153 9.391064 30 C 10.325760 11.436390 11.462144 10.369949 9.136591 31 C 8.970653 10.104605 10.190681 9.150122 7.885585 32 H 7.840328 8.285834 8.018308 7.258226 6.753790 33 H 9.088057 10.046841 10.095850 9.184278 8.130658 34 H 5.124152 6.015094 5.859974 4.742201 3.554227 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282828 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265319 9.061302 8.689754 7.417621 6.431414 42 H 11.926113 12.926452 12.761291 11.554260 10.430797 43 H 11.052174 12.215056 12.324292 11.278359 10.012408 44 H 7.098538 8.256928 8.569985 7.791052 6.554321 45 H 5.418161 6.521660 6.823484 6.103211 4.910206 46 H 6.438660 7.423644 7.301235 6.143044 4.914273 47 H 6.771799 7.924898 8.077502 7.111219 5.801501 48 H 7.828307 8.929709 8.929457 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645091 6.483808 7.257115 7.265011 33 H 3.118539 3.594331 4.004612 4.031082 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338109 9.150163 10.519368 11.160724 10.513819 38 H 10.060614 10.644249 12.029916 12.855610 12.386472 39 H 8.159305 8.201751 9.487587 10.617650 10.592967 40 H 5.900368 6.136345 7.477017 8.482194 8.319618 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320381 3.653673 4.738866 5.444912 5.226993 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663787 3.188631 3.929215 4.240287 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937922 4.899523 0.000000 35 H 2.823114 7.116705 4.801455 3.496261 0.000000 36 H 7.842284 8.677250 8.558989 5.246694 5.201356 37 H 9.136140 8.297818 9.273446 5.652401 6.812376 38 H 11.039069 9.039931 10.892908 7.038704 8.940023 39 H 9.449551 7.313990 9.450729 5.027444 8.081439 40 H 7.127325 6.394731 7.532593 2.767155 5.623243 41 H 3.368335 5.285884 4.134767 3.165038 4.518034 42 H 3.389608 8.044755 4.798045 6.928784 6.055452 43 H 2.134963 8.059003 4.132738 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544910 3.017904 46 H 4.248065 7.374730 6.209551 2.666751 3.061480 47 H 4.429977 8.567316 6.828815 3.905822 2.517677 48 H 3.069206 7.874695 5.717753 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310182 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297329 4.956762 4.300710 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214715 8.816689 10.106687 7.357375 5.450548 42 H 11.084967 12.244069 13.927726 11.594699 9.501907 43 H 9.709100 11.156527 13.133654 11.554043 9.237553 44 H 6.037514 7.109287 9.066265 8.305768 6.107578 45 H 4.817791 5.517062 7.341614 6.676308 4.594749 46 H 5.810676 6.875703 8.450144 6.369287 4.032611 47 H 5.372561 6.960253 8.855923 7.529302 5.142396 48 H 6.701211 8.108447 9.920198 8.081950 5.695496 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062548 4.763050 4.394181 47 H 4.895079 6.879769 5.991000 4.921320 4.816773 48 H 3.550837 5.138578 4.553028 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434071316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000011 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2817 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2072 1017. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000168 -0.000001157 -0.000000831 2 9 -0.000000052 -0.000000330 -0.000000225 3 9 0.000001037 0.000001375 0.000000597 4 8 0.000000284 0.000000376 0.000000154 5 7 -0.000000682 0.000000342 0.000000622 6 7 -0.000000860 0.000000440 0.000000727 7 7 -0.000000978 0.000000886 0.000001119 8 7 0.000000065 -0.000000371 -0.000000351 9 7 -0.000000241 0.000000105 0.000000201 10 6 -0.000001032 0.000000741 0.000001115 11 6 -0.000000862 0.000000426 0.000000730 12 6 -0.000000458 -0.000000055 0.000000160 13 6 0.000000067 0.000000037 -0.000000020 14 6 0.000000344 -0.000000324 -0.000000450 15 6 0.000000876 -0.000000223 -0.000000597 16 6 0.000000185 -0.000000624 -0.000000477 17 6 -0.000000194 -0.000001114 -0.000000777 18 6 -0.000000090 -0.000000688 -0.000000483 19 6 -0.000000297 0.000000015 0.000000013 20 6 -0.000000140 -0.000000502 -0.000000384 21 6 -0.000000403 -0.000000817 -0.000000389 22 6 -0.000000426 -0.000000647 -0.000000295 23 6 -0.000000179 -0.000000197 -0.000000060 24 6 0.000000113 0.000000073 0.000000104 25 6 0.000000125 -0.000000058 -0.000000110 26 6 0.000000310 0.000000293 0.000000092 27 6 0.000000582 0.000000740 0.000000317 28 6 0.000000743 0.000000971 0.000000384 29 6 0.000000691 0.000000739 0.000000275 30 6 0.000000385 0.000000314 0.000000069 31 6 0.000000212 0.000000104 -0.000000034 32 1 -0.000001135 0.000000990 0.000001324 33 1 -0.000000733 0.000000460 0.000000701 34 1 0.000000174 0.000000183 0.000000092 35 1 0.000000182 -0.000000552 -0.000000533 36 1 -0.000000407 -0.000001388 -0.000000926 37 1 -0.000000670 -0.000001133 -0.000000553 38 1 -0.000000707 -0.000000836 -0.000000349 39 1 0.000000304 0.000000431 0.000000173 40 1 0.000000382 0.000000124 -0.000000073 41 1 0.000000657 0.000000912 0.000000400 42 1 0.000000814 0.000000933 0.000000347 43 1 0.000000312 0.000000136 -0.000000042 44 1 -0.000000619 -0.000000283 0.000000073 45 1 -0.000000624 -0.000000284 0.000000070 46 1 0.000001035 0.000000024 -0.000000466 47 1 0.000001033 -0.000000514 -0.000000885 48 1 0.000001044 -0.000000071 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 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 0.000000107 RMS 0.000000024 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 18 114 DE= 5.46D-12 DEPred=-4.33D-12 R=-1.26D+00 Trust test=-1.26D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00232 0.00242 0.00324 0.00347 0.00770 Eigenvalues --- 0.00976 0.01070 0.01344 0.01451 0.01639 Eigenvalues --- 0.01807 0.01885 0.02028 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02215 0.02237 0.02244 Eigenvalues --- 0.02262 0.02266 0.02295 0.02307 0.02376 Eigenvalues --- 0.02469 0.02495 0.02724 0.03215 0.04396 Eigenvalues --- 0.04753 0.04763 0.05125 0.05443 0.05548 Eigenvalues --- 0.05626 0.05999 0.06396 0.06633 0.07237 Eigenvalues --- 0.07789 0.08356 0.08503 0.09563 0.12676 Eigenvalues --- 0.15273 0.15536 0.15838 0.15934 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16018 Eigenvalues --- 0.16033 0.16083 0.16210 0.16920 0.18726 Eigenvalues --- 0.19122 0.19344 0.20871 0.21939 0.22116 Eigenvalues --- 0.22242 0.23005 0.23394 0.23648 0.23839 Eigenvalues --- 0.24136 0.24678 0.24810 0.24949 0.25003 Eigenvalues --- 0.25098 0.25242 0.25798 0.26236 0.27086 Eigenvalues --- 0.27892 0.29234 0.29616 0.30651 0.31527 Eigenvalues --- 0.31973 0.33757 0.34172 0.34442 0.34514 Eigenvalues --- 0.34586 0.34679 0.34724 0.34830 0.35352 Eigenvalues --- 0.35425 0.35456 0.35495 0.35500 0.35578 Eigenvalues --- 0.35671 0.35969 0.36168 0.36315 0.37122 Eigenvalues --- 0.39406 0.40640 0.41368 0.42625 0.42681 Eigenvalues --- 0.43172 0.43967 0.45542 0.45886 0.46774 Eigenvalues --- 0.46882 0.47038 0.47167 0.47401 0.47891 Eigenvalues --- 0.48152 0.48198 0.49370 0.52116 0.52797 Eigenvalues --- 0.53251 0.53916 0.54622 0.56307 0.59595 Eigenvalues --- 0.64078 0.68121 1.27244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.44126421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32282993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 -0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00001 -0.00001 3.11795 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 0.00000 0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 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-3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.063029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972132 6.683886 2 9 0 -2.022714 10.800294 2.799961 3 9 0 2.363350 9.401662 -0.057882 4 8 0 1.083665 8.433642 4.451397 5 7 0 1.115813 11.188027 5.100697 6 7 0 2.092492 10.915192 5.989035 7 7 0 2.736839 12.567167 4.584379 8 7 0 -0.483745 7.382299 6.488687 9 7 0 3.757617 4.217062 11.984188 10 6 0 3.038581 11.766977 5.638116 11 6 0 1.518631 12.169508 4.271777 12 6 0 -0.113281 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348436 8.333696 4.370288 15 6 0 -1.349796 7.107174 3.450946 16 6 0 -1.467939 7.888970 5.800949 17 6 0 -2.181506 7.280189 8.044545 18 6 0 -0.860945 7.037298 7.767577 19 6 0 2.977499 4.699700 11.271016 20 6 0 0.126033 6.446915 8.681545 21 6 0 -0.110930 6.377370 10.061339 22 6 0 0.818094 5.803886 10.912874 23 6 0 2.015373 5.291674 10.394974 24 6 0 2.267400 5.364823 9.019369 25 6 0 1.329220 5.937623 8.175658 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172040 9.309949 1.960954 28 6 0 1.278441 9.746375 0.649443 29 6 0 0.303692 10.525242 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102817 32 1 0 3.979988 11.816108 6.168297 33 1 0 0.898798 12.558092 3.475560 34 1 0 0.937434 8.020062 5.322183 35 1 0 -2.212722 8.960743 4.132447 36 1 0 -2.731553 7.071911 8.950872 37 1 0 -1.022463 6.791986 10.479760 38 1 0 0.628953 5.756667 11.979923 39 1 0 3.195456 4.970138 8.619784 40 1 0 1.519431 5.989371 7.109483 41 1 0 1.954072 8.706415 2.404506 42 1 0 0.422934 10.848260 -0.982151 43 1 0 -1.610940 11.481375 0.373718 44 1 0 -0.936740 11.089840 4.817266 45 1 0 -0.268730 10.108207 6.135430 46 1 0 -0.459645 6.501018 3.633316 47 1 0 -2.235865 6.493285 3.632628 48 1 0 -1.352907 7.413220 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786257 0.000000 5 N 5.428745 3.910764 5.599856 2.830064 0.000000 6 N 5.889413 5.207525 6.239339 3.088714 1.348142 7 N 7.615182 5.381387 5.631208 4.453841 2.190053 8 N 2.554263 5.259070 7.418985 2.777165 4.355304 9 N 9.345456 12.692565 13.184670 9.037285 10.146721 10 C 7.175862 5.882713 6.204438 4.042416 2.078711 11 C 6.595906 4.072115 5.207732 3.765389 1.346356 12 C 4.081865 3.015544 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714429 3.809953 5.600357 2.946549 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248519 17 C 1.714132 6.318387 9.529201 4.990241 5.899979 18 C 2.541608 6.339326 8.787724 4.090028 5.314920 19 C 8.186565 11.574893 12.281268 8.002258 9.145332 20 C 3.981020 7.626404 9.492823 4.770565 6.023311 21 C 4.698408 8.714630 10.847444 6.093173 7.018211 22 C 6.072019 9.942517 11.648575 6.981177 7.928368 23 C 6.761971 10.214464 11.237228 6.787205 7.975310 24 C 6.292201 9.307549 9.934876 5.628965 7.112795 25 C 4.977262 7.986185 8.992228 4.490047 6.088323 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348485 4.938827 5.162395 30 C 6.908513 2.342898 3.605784 4.790582 4.731322 31 C 5.588276 1.354314 4.064524 3.680152 3.700755 32 H 7.951314 6.957730 6.870835 4.772579 3.120538 33 H 6.798875 3.475848 4.959151 4.242349 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180704 35 H 2.836821 2.279379 6.220426 3.353466 4.120370 36 H 2.449981 7.227517 10.608648 6.054376 6.824111 37 H 4.422723 8.720456 11.371721 6.593328 7.268544 38 H 6.770981 10.804685 12.696570 8.003228 8.778409 39 H 7.117953 9.751429 9.779197 5.816439 7.441171 40 H 4.918270 7.366393 7.982922 3.637275 5.587858 41 H 6.558436 4.511712 2.591184 2.240932 3.759059 42 H 8.859641 4.504206 2.590779 5.982508 6.131604 43 H 7.345506 2.553446 4.506269 5.759952 5.464939 44 H 4.159711 2.309263 6.124345 3.357273 2.074355 45 H 3.480448 3.831553 6.766400 2.732967 2.038050 46 H 4.210512 4.649887 5.477954 2.605014 5.157842 47 H 3.467479 4.391935 6.575050 3.931240 5.952275 48 H 4.608107 3.475538 4.880063 3.343435 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393857 0.000000 9 N 9.142180 11.203724 7.629444 0.000000 10 C 1.320518 1.357098 5.688203 9.888927 0.000000 11 C 2.202635 1.319046 5.642834 11.302024 2.083065 12 C 2.424726 3.598270 3.370553 10.047370 3.463700 13 C 3.299932 4.399371 2.972979 10.018956 4.284465 14 C 4.596134 5.887069 2.477996 10.049375 5.713206 15 C 5.726452 6.913521 3.170743 10.356382 6.764269 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975402 8.007184 2.305106 7.757366 7.291877 18 C 5.188840 7.325042 1.377267 6.860369 6.489281 19 C 8.204566 10.327927 6.484383 1.161955 9.037682 20 C 5.575129 7.814125 2.460772 5.391485 6.785901 21 C 6.483098 8.741880 3.729976 4.830108 7.650633 22 C 7.210668 9.459038 4.874382 3.508066 8.265113 23 C 7.144383 9.338969 5.086785 2.591488 8.099642 24 C 6.326145 8.471321 4.247748 3.511162 7.281152 25 C 5.490000 7.670041 2.867020 4.833461 6.583495 26 C 4.052584 4.377411 4.430648 11.359814 4.677863 27 C 4.432773 4.465470 5.192092 11.536375 4.800259 28 C 5.526307 5.056433 6.541477 12.852863 5.662843 29 C 6.218790 5.539668 7.211680 13.937242 6.347834 30 C 5.954705 5.464545 6.689221 13.801448 6.255253 31 C 4.940246 4.905893 5.362567 12.578082 5.471472 32 H 2.099149 2.149025 6.299701 9.571810 1.081551 33 H 3.231344 2.146615 6.146478 12.253261 3.143435 34 H 3.187575 4.945542 1.946078 8.173038 4.307437 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842127 8.897607 3.348333 7.711063 8.143245 37 H 6.846195 9.068660 4.070302 5.634067 8.042645 38 H 8.040091 10.272301 5.833906 3.486967 9.063589 39 H 6.594015 8.614504 4.888416 3.493189 7.423744 40 H 5.084045 7.150219 2.517607 5.649187 6.152517 41 H 4.212684 4.502220 4.937283 10.732072 4.582515 42 H 7.168636 6.268577 8.285431 14.940511 7.177297 43 H 6.750390 6.149129 7.447539 14.710360 7.029474 44 H 3.252659 3.966347 4.092030 10.983481 4.115275 45 H 2.499606 4.181590 2.757099 9.226323 3.733250 46 H 5.616739 6.922442 2.988374 9.630100 6.632280 47 H 6.621223 7.907316 3.466604 10.528608 7.723574 48 H 6.082934 6.931982 4.178299 11.320469 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199322 4.781317 4.814831 3.912039 4.671491 18 C 6.650006 4.379670 4.270402 3.668769 4.344785 19 C 10.340003 8.969263 8.934648 8.918503 9.256074 20 C 7.357544 5.361035 5.284903 4.931626 5.474776 21 C 8.350051 6.404417 6.529799 6.143834 6.764961 22 C 9.225837 7.485395 7.597317 7.341609 7.879002 23 C 9.221979 7.678023 7.633456 7.540952 7.927164 24 C 8.330908 6.832271 6.601544 6.595638 6.864928 25 C 7.356124 5.632165 5.345027 5.233723 5.555887 26 C 3.298952 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531400 3.620878 3.664962 28 C 4.364696 4.718063 3.806380 4.768735 4.660625 29 C 4.694483 5.077069 4.349244 5.121834 5.100187 30 C 4.385031 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211948 6.614540 7.613452 33 H 1.081274 2.862498 3.565362 4.867866 5.896549 34 H 4.319612 2.641006 1.922197 2.495931 3.092946 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120560 5.739821 5.874176 4.948421 5.670951 37 H 8.597323 6.555499 6.819618 6.309420 7.043488 38 H 10.066359 8.347894 8.559981 8.273917 8.859050 39 H 8.576003 7.290272 6.944088 7.072390 7.207158 40 H 6.800490 5.141252 4.625515 4.606920 4.781928 41 H 3.958450 3.814231 2.720999 3.861317 3.816824 42 H 5.527207 6.124726 5.433032 6.173280 6.065529 43 H 5.046049 5.072062 4.696866 5.094051 5.354546 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037632 4.212891 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241456 5.756235 10.303389 6.767303 27 C 4.871779 7.237145 6.558570 10.544730 7.379528 28 C 6.126220 8.528824 7.910999 11.881647 8.759517 29 C 6.573416 8.982524 8.552615 12.926352 9.551941 30 C 5.866609 8.207757 7.960502 12.739921 9.094977 31 C 4.524248 6.845510 6.606872 11.496175 7.764936 32 H 6.725866 7.877746 6.987800 8.813966 7.070900 33 H 5.727965 7.630213 7.210913 11.262524 8.065105 34 H 2.456058 4.205526 3.190602 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937508 37 H 4.826292 2.740803 2.728041 4.582951 2.161411 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880387 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890215 7.137727 6.282738 9.783464 6.917245 42 H 7.638275 10.049651 9.629617 13.945275 10.622947 43 H 6.510043 8.764536 8.659184 13.630700 9.868275 44 H 3.390483 5.145699 5.013300 9.889694 6.133424 45 H 2.544600 3.911663 3.527761 8.134137 4.477007 46 H 2.764363 4.799047 4.188168 8.566981 5.082377 47 H 2.690588 4.481873 4.391373 9.420249 5.574251 48 H 3.434104 5.704704 5.401275 10.236050 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038605 9.082124 9.040804 7.933324 6.720644 27 C 8.709895 9.620532 9.380322 8.159967 7.072470 28 C 10.092787 11.004234 10.740708 9.499037 8.435229 29 C 10.848356 11.859514 11.722820 10.536136 9.391047 30 C 10.325776 11.436402 11.462141 10.369932 9.136574 31 C 8.970669 10.104617 10.190678 9.150104 7.885567 32 H 7.840361 8.285856 8.018277 7.258144 6.753715 33 H 9.088089 10.046863 10.095834 9.184226 8.130609 34 H 5.124168 6.015106 5.859971 4.742182 3.554204 35 H 6.800229 8.070055 8.399887 7.542158 6.167022 36 H 2.929708 4.249391 5.271430 5.282837 4.286892 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061316 8.689752 7.417602 6.431395 42 H 11.926129 12.926465 12.761289 11.554244 10.430781 43 H 11.052190 12.215068 12.324290 11.278343 10.012392 44 H 7.098566 8.256948 8.569978 7.791021 6.554290 45 H 5.418192 6.521681 6.823476 6.103175 4.910167 46 H 6.438662 7.423650 7.301250 6.143068 4.914298 47 H 6.771788 7.924892 8.077513 7.111245 5.801527 48 H 7.828308 8.929713 8.929469 7.816225 6.535090 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645099 6.483819 7.257126 7.265020 33 H 3.118531 3.594318 4.004600 4.031074 3.601440 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295129 8.312990 9.599299 10.021859 9.202089 37 H 8.338141 9.150194 10.519397 11.160754 10.513849 38 H 10.060636 10.644271 12.029937 12.855631 12.386492 39 H 8.159273 8.201719 9.487556 10.617620 10.592938 40 H 5.900331 6.136308 7.476983 8.482163 8.319587 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031720 45 H 3.458956 4.487682 5.711456 6.130628 5.424678 46 H 3.320376 3.653667 4.738859 5.444905 5.226987 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929215 4.240284 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113088 4.158739 0.000000 34 H 4.433457 4.937916 4.899513 0.000000 35 H 2.823115 7.116703 4.801455 3.496260 0.000000 36 H 7.842289 8.677264 8.559011 5.246698 5.201355 37 H 9.136171 8.297894 9.273513 5.652430 6.812387 38 H 11.039089 9.039982 10.892952 7.038723 8.940029 39 H 9.449522 7.313863 9.450647 5.027412 8.081430 40 H 7.127292 6.394610 7.532508 2.767104 5.623234 41 H 3.368335 5.285892 4.134753 3.165039 4.518034 42 H 3.389608 8.044767 4.798037 6.928784 6.055453 43 H 2.134963 8.059012 4.132738 6.554556 4.565498 44 H 2.791909 5.150434 2.706499 3.631943 2.574910 45 H 4.098062 4.579260 3.799996 2.544907 3.017900 46 H 4.248060 7.374731 6.209541 2.666758 3.061480 47 H 4.429976 8.567315 6.828811 3.905825 2.517678 48 H 3.069202 7.874700 5.717746 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310161 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297341 4.956762 4.300710 0.000000 40 H 4.757464 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816718 10.106709 7.357342 5.450509 42 H 11.084969 12.244099 13.927747 11.594670 9.501876 43 H 9.709105 11.156557 13.133674 11.554015 9.237524 44 H 6.037533 7.109342 9.066300 8.305717 6.107521 45 H 4.817810 5.517122 7.341650 6.676253 4.594682 46 H 5.810670 6.875699 8.450145 6.369319 4.032649 47 H 5.372545 6.960230 8.855909 7.529340 5.142441 48 H 6.701203 8.108444 9.920200 8.081972 5.695520 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511426 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401562 6.062542 4.763050 4.394182 47 H 4.895078 6.879767 5.990998 4.921322 4.816772 48 H 3.550840 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435445735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000019 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2858 2398. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 0.000000021 -0.000001219 -0.000000951 2 9 -0.000000019 -0.000000361 -0.000000272 3 9 0.000001088 0.000001366 0.000000551 4 8 0.000000355 0.000000349 0.000000025 5 7 -0.000001015 0.000000476 0.000000200 6 7 -0.000000589 0.000000338 0.000001104 7 7 -0.000001234 0.000000692 0.000001204 8 7 0.000000098 -0.000000397 -0.000000473 9 7 -0.000000268 0.000000101 0.000000207 10 6 -0.000000913 0.000000937 0.000000860 11 6 -0.000000520 0.000000620 0.000000912 12 6 -0.000000582 -0.000000429 0.000000039 13 6 0.000000019 0.000000327 0.000000017 14 6 0.000000317 -0.000000446 -0.000000316 15 6 0.000000897 -0.000000178 -0.000000524 16 6 -0.000000115 -0.000000403 -0.000000648 17 6 -0.000000294 -0.000000987 -0.000000850 18 6 -0.000000132 -0.000000814 -0.000000193 19 6 -0.000000151 -0.000000050 0.000000082 20 6 -0.000000033 -0.000000547 -0.000000344 21 6 -0.000000469 -0.000000729 -0.000000501 22 6 -0.000000316 -0.000000671 -0.000000295 23 6 -0.000000264 -0.000000163 -0.000000056 24 6 0.000000020 0.000000089 0.000000005 25 6 0.000000161 -0.000000152 -0.000000048 26 6 0.000000318 0.000000249 0.000000109 27 6 0.000000637 0.000000717 0.000000290 28 6 0.000000627 0.000001003 0.000000514 29 6 0.000000728 0.000000738 0.000000195 30 6 0.000000424 0.000000289 0.000000088 31 6 0.000000125 0.000000187 0.000000033 32 1 -0.000001179 0.000000976 0.000001311 33 1 -0.000000719 0.000000412 0.000000751 34 1 0.000000178 0.000000156 0.000000182 35 1 0.000000166 -0.000000573 -0.000000540 36 1 -0.000000327 -0.000001422 -0.000000906 37 1 -0.000000674 -0.000001046 -0.000000557 38 1 -0.000000685 -0.000000804 -0.000000296 39 1 0.000000296 0.000000382 0.000000195 40 1 0.000000340 0.000000118 -0.000000118 41 1 0.000000674 0.000000923 0.000000412 42 1 0.000000808 0.000000923 0.000000376 43 1 0.000000301 0.000000127 -0.000000032 44 1 -0.000000608 -0.000000254 0.000000017 45 1 -0.000000618 -0.000000252 0.000000184 46 1 0.000001033 0.000000010 -0.000000491 47 1 0.000001030 -0.000000525 -0.000000899 48 1 0.000001063 -0.000000084 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001422 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 0.000000396 RMS 0.000000068 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 18 115 DE= -3.14D-11 DEPred=-1.06D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00233 0.00314 0.00326 0.00401 0.00769 Eigenvalues --- 0.00981 0.01048 0.01345 0.01434 0.01640 Eigenvalues --- 0.01808 0.01884 0.02024 0.02060 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02213 0.02237 0.02243 Eigenvalues --- 0.02262 0.02265 0.02296 0.02306 0.02375 Eigenvalues --- 0.02470 0.02494 0.02724 0.03215 0.04385 Eigenvalues --- 0.04751 0.04780 0.05106 0.05411 0.05535 Eigenvalues --- 0.05623 0.05999 0.06385 0.06553 0.07198 Eigenvalues --- 0.07770 0.08334 0.08497 0.09528 0.12643 Eigenvalues --- 0.15010 0.15484 0.15812 0.15936 0.15991 Eigenvalues --- 0.15998 0.16004 0.16005 0.16008 0.16015 Eigenvalues --- 0.16031 0.16087 0.16207 0.16820 0.18644 Eigenvalues --- 0.19120 0.19320 0.20873 0.21964 0.22108 Eigenvalues --- 0.22297 0.22999 0.23314 0.23628 0.23824 Eigenvalues --- 0.24136 0.24682 0.24814 0.24933 0.24999 Eigenvalues --- 0.25107 0.25234 0.25770 0.26223 0.26941 Eigenvalues --- 0.27792 0.29207 0.29550 0.30602 0.31554 Eigenvalues --- 0.31816 0.33717 0.34028 0.34412 0.34499 Eigenvalues --- 0.34577 0.34606 0.34729 0.34829 0.35354 Eigenvalues --- 0.35426 0.35455 0.35490 0.35500 0.35579 Eigenvalues --- 0.35670 0.35967 0.36158 0.36271 0.37110 Eigenvalues --- 0.39427 0.40650 0.41278 0.42553 0.42634 Eigenvalues --- 0.43171 0.43961 0.45541 0.45680 0.46748 Eigenvalues --- 0.46812 0.47017 0.47045 0.47387 0.47848 Eigenvalues --- 0.48016 0.48183 0.49191 0.52113 0.52923 Eigenvalues --- 0.53198 0.53904 0.54637 0.56272 0.59539 Eigenvalues --- 0.63996 0.68060 1.27163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.81027972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33380580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 -0.00000 -0.00000 2.64543 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.919247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961283 7.972153 6.683890 2 9 0 -2.022719 10.800279 2.799954 3 9 0 2.363368 9.401682 -0.057872 4 8 0 1.083673 8.433650 4.451402 5 7 0 1.115795 11.188040 5.100697 6 7 0 2.092481 10.915213 5.989031 7 7 0 2.736800 12.567206 4.584383 8 7 0 -0.483741 7.382287 6.488682 9 7 0 3.757601 4.217020 11.984182 10 6 0 3.038557 11.767013 5.638114 11 6 0 1.518597 12.169533 4.271783 12 6 0 -0.113290 10.433297 5.104930 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348428 8.333686 4.370284 15 6 0 -1.349771 7.107161 3.450946 16 6 0 -1.467934 7.888965 5.800946 17 6 0 -2.181495 7.280211 8.044551 18 6 0 -0.860938 7.037301 7.767577 19 6 0 2.977486 4.699666 11.271010 20 6 0 0.126036 6.446911 8.681544 21 6 0 -0.110897 6.377430 10.061346 22 6 0 0.818122 5.803936 10.912880 23 6 0 2.015365 5.291650 10.394970 24 6 0 2.267363 5.364737 9.019356 25 6 0 1.329188 5.937547 8.175646 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172050 9.309960 1.960960 28 6 0 1.278453 9.746386 0.649449 29 6 0 0.303701 10.525245 0.045850 30 6 0 -0.815978 10.874528 0.793108 31 6 0 -0.919921 10.436964 2.102814 32 1 0 3.979966 11.816153 6.168291 33 1 0 0.898755 12.558114 3.475571 34 1 0 0.937441 8.020064 5.322185 35 1 0 -2.212717 8.960725 4.132436 36 1 0 -2.731538 7.071942 8.950883 37 1 0 -1.022400 6.792106 10.479773 38 1 0 0.629006 5.756767 11.979936 39 1 0 3.195392 4.969995 8.619764 40 1 0 1.519374 5.989248 7.109464 41 1 0 1.954086 8.706431 2.404515 42 1 0 0.422943 10.848265 -0.982148 43 1 0 -1.610941 11.481362 0.373713 44 1 0 -0.936756 11.089830 4.817266 45 1 0 -0.268737 10.108205 6.135431 46 1 0 -0.459618 6.501011 3.633325 47 1 0 -2.235838 6.493267 3.632622 48 1 0 -1.352876 7.413204 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895320 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643129 4.240033 4.786257 0.000000 5 N 5.428720 3.910760 5.599852 2.830068 0.000000 6 N 5.889394 5.207522 6.239325 3.088714 1.348142 7 N 7.615155 5.381379 5.631210 4.453853 2.190054 8 N 2.554263 5.259071 7.418986 2.777168 4.355316 9 N 9.345454 12.692574 13.184675 9.037291 10.146755 10 C 7.175841 5.882707 6.204427 4.042421 2.078711 11 C 6.595877 4.072107 5.207739 3.765401 1.346356 12 C 4.081839 3.015544 5.818298 2.420415 1.442326 13 C 4.030180 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714446 3.809956 5.600360 2.946546 5.045223 16 C 1.736837 4.217758 7.161908 2.937456 4.248518 17 C 1.714133 6.318377 9.529201 4.990237 5.899960 18 C 2.541608 6.339322 8.787724 4.090027 5.314918 19 C 8.186563 11.574900 12.281273 8.002264 9.145363 20 C 3.981020 7.626404 9.492824 4.770566 6.023321 21 C 4.698409 8.714612 10.847426 6.093153 7.018175 22 C 6.072019 9.942504 11.648560 6.981161 7.928345 23 C 6.761969 10.214469 11.237231 6.787210 7.975335 24 C 6.292198 9.307571 9.934899 5.628993 7.112866 25 C 4.977258 7.986207 8.992251 4.490078 6.088393 26 C 5.254868 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825725 3.615655 2.348484 4.938827 5.162390 30 C 6.908504 2.342898 3.605784 4.790582 4.731317 31 C 5.588266 1.354314 4.064524 3.680152 3.700751 32 H 7.951296 6.957723 6.870819 4.772583 3.120538 33 H 6.798842 3.475839 4.959170 4.242363 2.136643 34 H 4.129962 4.780563 5.734731 0.975039 3.180714 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449983 7.227505 10.608648 6.054371 6.824087 37 H 4.422725 8.720418 11.371687 6.593289 7.268464 38 H 6.770983 10.804662 12.696544 8.003202 8.778361 39 H 7.117949 9.751465 9.779237 5.816486 7.441280 40 H 4.918263 7.366432 7.982966 3.637339 5.587975 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859636 4.504206 2.590779 5.982507 6.131598 43 H 7.345496 2.553445 4.506269 5.759951 5.464934 44 H 4.159676 2.309264 6.124347 3.357273 2.074354 45 H 3.480421 3.831557 6.766399 2.732966 2.038050 46 H 4.210527 4.649892 5.477963 2.605012 5.157844 47 H 3.467508 4.391936 6.575053 3.931238 5.952275 48 H 4.608123 3.475545 4.880063 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400925 6.393874 0.000000 9 N 9.142224 11.203779 7.629444 0.000000 10 C 1.320518 1.357098 5.688223 9.888984 0.000000 11 C 2.202635 1.319045 5.642847 11.302066 2.083065 12 C 2.424727 3.598270 3.370559 10.047388 3.463701 13 C 3.299930 4.399374 2.972982 10.018963 4.284466 14 C 4.596137 5.887072 2.477994 10.049374 5.713209 15 C 5.726450 6.913526 3.170732 10.356364 6.764270 16 C 4.676548 6.406696 1.303203 8.889420 5.947624 17 C 5.975389 8.007166 2.305106 7.757363 7.291864 18 C 5.188845 7.325045 1.377267 6.860368 6.489287 19 C 8.204606 10.327977 6.484382 1.161955 9.037735 20 C 5.575146 7.814142 2.460772 5.391484 6.785921 21 C 6.483062 8.741844 3.729970 4.830108 7.650598 22 C 7.210647 9.459018 4.874379 3.508066 8.265094 23 C 7.144418 9.339010 5.086785 2.591488 8.099687 24 C 6.326235 8.471418 4.247752 3.511161 7.281256 25 C 5.490088 7.670132 2.867025 4.833461 6.583592 26 C 4.052577 4.377410 4.430650 11.359821 4.677858 27 C 4.432762 4.465472 5.192094 11.536381 4.800252 28 C 5.526294 5.056432 6.541478 12.852869 5.662833 29 C 6.218778 5.539662 7.211680 13.937248 6.347821 30 C 5.954695 5.464536 6.689222 13.801455 6.255242 31 C 4.940239 4.905886 5.362569 12.578090 5.471464 32 H 2.099149 2.149025 6.299722 9.571879 1.081551 33 H 3.231344 2.146615 6.146489 12.253298 3.143435 34 H 3.187583 4.945558 1.946082 8.173044 4.307450 35 H 5.079537 6.140740 3.321554 10.945198 6.141515 36 H 6.842109 8.897582 3.348333 7.711057 8.143226 37 H 6.846112 9.068571 4.070291 5.634068 8.042558 38 H 8.040041 10.272248 5.833900 3.486968 9.063537 39 H 6.594148 8.614652 4.888423 3.493188 7.423900 40 H 5.084187 7.150363 2.517618 5.649188 6.152671 41 H 4.212674 4.502227 4.937284 10.732078 4.582510 42 H 7.168624 6.268569 8.285432 14.940517 7.177284 43 H 6.750381 6.149118 7.447540 14.710367 7.029462 44 H 3.252660 3.966344 4.092033 10.983496 4.115275 45 H 2.499609 4.181589 2.757107 9.226339 3.733251 46 H 5.616737 6.922451 2.988360 9.630076 6.632283 47 H 6.621224 7.907320 3.466594 10.528587 7.723577 48 H 6.082929 6.931984 4.178289 11.320450 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368281 1.552632 0.000000 14 C 4.789912 2.544334 1.564405 0.000000 15 C 5.876132 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965320 2.520202 1.502948 2.479452 17 C 7.199301 4.781296 4.814823 3.912039 4.671501 18 C 6.650005 4.379663 4.270399 3.668768 4.344783 19 C 10.340041 8.969279 8.934655 8.918501 9.256057 20 C 7.357555 5.361036 5.284903 4.931625 5.474768 21 C 8.350015 6.404383 6.529778 6.143827 6.764962 22 C 9.225815 7.485372 7.597302 7.341603 7.878998 23 C 9.222010 7.678035 7.633460 7.540950 7.927149 24 C 8.330988 6.832316 6.601570 6.595641 6.864903 25 C 7.356200 5.632212 5.345055 5.233726 5.555863 26 C 3.298955 2.513351 1.523503 2.534426 2.996708 27 C 3.692853 3.577505 2.531400 3.620879 3.664965 28 C 4.364701 4.718062 3.806380 4.768735 4.660629 29 C 4.694483 5.077069 4.349244 5.121834 5.100191 30 C 4.385027 4.390930 3.847890 4.419906 4.641346 31 C 3.694941 3.108596 2.562016 3.122309 3.617986 32 H 3.127292 4.449468 5.211948 6.614543 7.613453 33 H 1.081274 2.862498 3.565369 4.867867 5.896556 34 H 4.319627 2.641009 1.922198 2.495931 3.092939 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120533 5.739798 5.874167 4.948422 5.670963 37 H 8.597239 6.555431 6.819577 6.309407 7.043496 38 H 10.066308 8.347852 8.559955 8.273908 8.859052 39 H 8.576126 7.290343 6.944130 7.072397 7.207126 40 H 6.800615 5.141335 4.625568 4.606928 4.781891 41 H 3.958461 3.814230 2.720998 3.861319 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065534 43 H 5.046042 5.072062 4.696866 5.094051 5.354551 44 H 2.737164 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037641 4.212890 2.775800 2.166054 1.092270 47 H 6.835518 4.711342 3.511589 2.172276 1.093154 48 H 5.862122 4.238383 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028176 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241450 5.756232 10.303395 6.767303 27 C 4.871780 7.237142 6.558568 10.544735 7.379528 28 C 6.126221 8.528821 7.910997 11.881653 8.759517 29 C 6.573416 8.982520 8.552613 12.926358 9.551941 30 C 5.866607 8.207751 7.960499 12.739927 9.094976 31 C 4.524246 6.845502 6.606869 11.496182 7.764936 32 H 6.725872 7.877736 6.987810 8.814028 7.070924 33 H 5.727961 7.630189 7.210909 11.262558 8.065113 34 H 2.456059 4.205523 3.190601 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740812 2.728039 4.582952 2.161410 38 H 6.864644 5.070212 4.647975 2.671216 3.407150 39 H 6.181644 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029566 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049647 9.629615 13.945281 10.622947 43 H 6.510041 8.764529 8.659180 13.630706 9.868274 44 H 3.390474 5.145672 5.013290 9.889707 6.133422 45 H 2.544598 3.911640 3.527754 8.134152 4.477008 46 H 2.764362 4.799055 4.188162 8.566958 5.082365 47 H 2.690591 4.481891 4.391374 9.420230 5.574245 48 H 3.434104 5.704713 5.401272 10.236032 6.523401 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038585 9.082109 9.040808 7.933348 6.720669 27 C 8.709876 9.620517 9.380326 8.159991 7.072495 28 C 10.092768 11.004219 10.740712 9.499060 8.435252 29 C 10.848337 11.859499 11.722823 10.536158 9.391069 30 C 10.325757 11.436388 11.462146 10.369954 9.136596 31 C 8.970650 10.104603 10.190682 9.150127 7.885590 32 H 7.840328 8.285839 8.018329 7.258261 6.753822 33 H 9.088052 10.046840 10.095860 9.184298 8.130676 34 H 5.124149 6.015092 5.859975 4.742208 3.554235 35 H 6.800223 8.070051 8.399888 7.542164 6.167029 36 H 2.929716 4.249395 5.271425 5.282826 4.286880 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265317 9.061300 8.689756 7.417627 6.431421 42 H 11.926111 12.926450 12.761293 11.554266 10.430802 43 H 11.052171 12.215054 12.324294 11.278364 10.012413 44 H 7.098530 8.256923 8.569988 7.791061 6.554330 45 H 5.418154 6.521656 6.823488 6.103222 4.910217 46 H 6.438659 7.423642 7.301229 6.143035 4.914265 47 H 6.771800 7.924898 8.077497 7.111210 5.801491 48 H 7.828306 8.929707 8.929453 7.816202 6.535068 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654287 5.645089 6.483804 7.257110 7.265007 33 H 3.118540 3.594335 4.004616 4.031083 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295122 8.312987 9.599296 10.021855 9.202082 37 H 8.338102 9.150157 10.519361 11.160717 10.513812 38 H 10.060610 10.644245 12.029912 12.855606 12.386467 39 H 8.159314 8.201760 9.487597 10.617659 10.592976 40 H 5.900378 6.136356 7.477027 8.482204 8.319627 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962247 4.031723 45 H 3.458956 4.487680 5.711455 6.130629 5.424679 46 H 3.320382 3.653675 4.738868 5.444914 5.226995 47 H 4.006637 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188631 3.929216 4.240288 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433458 4.937929 4.899528 0.000000 35 H 2.823113 7.116706 4.801452 3.496261 0.000000 36 H 7.842281 8.677248 8.558981 5.246693 5.201356 37 H 9.136133 8.297806 9.273431 5.652395 6.812375 38 H 11.039065 9.039928 10.892902 7.038700 8.940022 39 H 9.449560 7.314039 9.450757 5.027454 8.081441 40 H 7.127334 6.394774 7.532619 2.767170 5.623245 41 H 3.368335 5.285883 4.134772 3.165038 4.518033 42 H 3.389608 8.044750 4.798045 6.928784 6.055451 43 H 2.134963 8.058998 4.132734 6.554556 4.565495 44 H 2.791911 5.150434 2.706493 3.631944 2.574909 45 H 4.098064 4.579262 3.799994 2.544910 3.017907 46 H 4.248066 7.374733 6.209554 2.666748 3.061480 47 H 4.429977 8.567318 6.828815 3.905820 2.517677 48 H 3.069207 7.874695 5.717753 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310187 0.000000 38 H 4.711487 2.459585 0.000000 39 H 6.297326 4.956762 4.300710 0.000000 40 H 4.757447 4.296996 4.956642 2.475665 0.000000 41 H 8.214716 8.816683 10.106683 7.357385 5.450560 42 H 11.084966 12.244063 13.927722 11.594707 9.501916 43 H 9.709097 11.156520 13.133650 11.554051 9.237561 44 H 6.037504 7.109272 9.066257 8.305782 6.107593 45 H 4.817784 5.517048 7.341606 6.676324 4.594767 46 H 5.810680 6.875704 8.450143 6.369276 4.032599 47 H 5.372567 6.960259 8.855925 7.529289 5.142381 48 H 6.701215 8.108448 9.920198 8.081942 5.695488 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492824 6.401572 6.062550 4.763049 4.394180 47 H 4.895080 6.879770 5.991000 4.921319 4.816774 48 H 3.550837 5.138579 4.553029 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0432095408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000019 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3143. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3143. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000245 -0.000001197 -0.000000807 2 9 -0.000000041 -0.000000342 -0.000000229 3 9 0.000001081 0.000001356 0.000000564 4 8 0.000000379 0.000000352 0.000000092 5 7 -0.000000749 0.000000338 0.000000722 6 7 -0.000000856 0.000000500 0.000000625 7 7 -0.000000741 0.000000903 0.000001191 8 7 0.000000038 -0.000000349 -0.000000421 9 7 -0.000000358 0.000000144 0.000000130 10 6 -0.000001092 0.000000756 0.000001106 11 6 -0.000000992 0.000000239 0.000000806 12 6 -0.000000378 -0.000000131 0.000000098 13 6 -0.000000038 0.000000170 -0.000000033 14 6 0.000000388 -0.000000336 -0.000000490 15 6 0.000000874 -0.000000196 -0.000000554 16 6 0.000000316 -0.000000646 -0.000000343 17 6 -0.000000274 -0.000001055 -0.000000823 18 6 -0.000000085 -0.000000683 -0.000000556 19 6 -0.000000131 -0.000000012 0.000000079 20 6 -0.000000147 -0.000000515 -0.000000304 21 6 -0.000000409 -0.000000832 -0.000000370 22 6 -0.000000358 -0.000000686 -0.000000375 23 6 -0.000000257 -0.000000199 0.000000026 24 6 0.000000141 0.000000053 0.000000214 25 6 0.000000118 -0.000000024 -0.000000199 26 6 0.000000303 0.000000244 0.000000105 27 6 0.000000616 0.000000718 0.000000318 28 6 0.000000647 0.000001012 0.000000458 29 6 0.000000741 0.000000715 0.000000227 30 6 0.000000396 0.000000303 0.000000093 31 6 0.000000173 0.000000162 -0.000000015 32 1 -0.000001132 0.000000999 0.000001311 33 1 -0.000000779 0.000000520 0.000000622 34 1 0.000000149 0.000000149 0.000000167 35 1 0.000000151 -0.000000517 -0.000000544 36 1 -0.000000388 -0.000001381 -0.000000942 37 1 -0.000000664 -0.000001144 -0.000000577 38 1 -0.000000707 -0.000000844 -0.000000369 39 1 0.000000317 0.000000441 0.000000162 40 1 0.000000378 0.000000143 -0.000000085 41 1 0.000000658 0.000000916 0.000000397 42 1 0.000000807 0.000000933 0.000000356 43 1 0.000000305 0.000000140 -0.000000042 44 1 -0.000000650 -0.000000254 0.000000043 45 1 -0.000000612 -0.000000282 0.000000078 46 1 0.000001039 0.000000023 -0.000000470 47 1 0.000001017 -0.000000530 -0.000000887 48 1 0.000001048 -0.000000073 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 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 0.000000230 RMS 0.000000050 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= -1.82D-12 DEPred=-2.92D-11 R= 6.23D-02 Trust test= 6.23D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00233 0.00263 0.00324 0.00354 0.00770 Eigenvalues --- 0.00974 0.01068 0.01344 0.01466 0.01639 Eigenvalues --- 0.01807 0.01885 0.02029 0.02061 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02244 Eigenvalues --- 0.02261 0.02266 0.02295 0.02310 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03214 0.04377 Eigenvalues --- 0.04679 0.04768 0.05110 0.05447 0.05539 Eigenvalues --- 0.05626 0.06001 0.06386 0.06546 0.07415 Eigenvalues --- 0.07847 0.08388 0.08511 0.09562 0.12686 Eigenvalues --- 0.15200 0.15516 0.15823 0.15935 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16017 Eigenvalues --- 0.16029 0.16081 0.16202 0.16912 0.18651 Eigenvalues --- 0.19122 0.19396 0.20860 0.21921 0.22079 Eigenvalues --- 0.22242 0.23005 0.23392 0.23664 0.23837 Eigenvalues --- 0.24142 0.24685 0.24814 0.24942 0.24998 Eigenvalues --- 0.25104 0.25254 0.25792 0.26233 0.27055 Eigenvalues --- 0.27894 0.29235 0.29631 0.30648 0.31523 Eigenvalues --- 0.32093 0.33688 0.34187 0.34438 0.34510 Eigenvalues --- 0.34585 0.34722 0.34734 0.34834 0.35352 Eigenvalues --- 0.35424 0.35456 0.35488 0.35502 0.35578 Eigenvalues --- 0.35672 0.35970 0.36184 0.36325 0.37150 Eigenvalues --- 0.39427 0.40618 0.41292 0.42617 0.42670 Eigenvalues --- 0.43212 0.43978 0.45541 0.45812 0.46753 Eigenvalues --- 0.46900 0.47065 0.47182 0.47427 0.47850 Eigenvalues --- 0.48154 0.48188 0.49387 0.52131 0.52907 Eigenvalues --- 0.53226 0.53925 0.54654 0.56301 0.59575 Eigenvalues --- 0.64062 0.68181 1.27268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.18593374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54586 0.45414 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 -0.00000 0.00000 0.00000 2.53263 R5 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 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-0.00098 D115 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 -0.00000 -0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.806800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972143 6.683888 2 9 0 -2.022717 10.800285 2.799957 3 9 0 2.363361 9.401674 -0.057875 4 8 0 1.083669 8.433646 4.451400 5 7 0 1.115802 11.188034 5.100697 6 7 0 2.092485 10.915203 5.989034 7 7 0 2.736818 12.567187 4.584381 8 7 0 -0.483743 7.382292 6.488684 9 7 0 3.757609 4.217039 11.984184 10 6 0 3.038568 11.766995 5.638115 11 6 0 1.518613 12.169521 4.271781 12 6 0 -0.113287 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333691 4.370286 15 6 0 -1.349783 7.107167 3.450946 16 6 0 -1.467937 7.888967 5.800947 17 6 0 -2.181500 7.280201 8.044548 18 6 0 -0.860941 7.037300 7.767577 19 6 0 2.977493 4.699682 11.271012 20 6 0 0.126034 6.446914 8.681544 21 6 0 -0.110911 6.377403 10.061343 22 6 0 0.818110 5.803914 10.912877 23 6 0 2.015369 5.291662 10.394971 24 6 0 2.267380 5.364776 9.019362 25 6 0 1.329203 5.937582 8.175651 26 6 0 0.054296 9.652225 2.721912 27 6 0 1.172046 9.309955 1.960958 28 6 0 1.278448 9.746382 0.649447 29 6 0 0.303698 10.525244 0.045849 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979976 11.816130 6.168294 33 1 0 0.898775 12.558103 3.475566 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960733 4.132440 36 1 0 -2.731545 7.071929 8.950878 37 1 0 -1.022428 6.792053 10.479767 38 1 0 0.628984 5.756723 11.979930 39 1 0 3.195421 4.970060 8.619772 40 1 0 1.519400 5.989304 7.109472 41 1 0 1.954080 8.706424 2.404512 42 1 0 0.422940 10.848263 -0.982149 43 1 0 -1.610940 11.481368 0.373715 44 1 0 -0.936749 11.089834 4.817265 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459630 6.501014 3.633321 47 1 0 -2.235851 6.493275 3.632625 48 1 0 -1.352890 7.413211 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786256 0.000000 5 N 5.428731 3.910762 5.599853 2.830066 0.000000 6 N 5.889402 5.207524 6.239331 3.088714 1.348142 7 N 7.615167 5.381383 5.631207 4.453846 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355310 9 N 9.345455 12.692570 13.184671 9.037288 10.146738 10 C 7.175850 5.882710 6.204430 4.042418 2.078711 11 C 6.595889 4.072111 5.207735 3.765395 1.346356 12 C 4.081851 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714438 3.809955 5.600359 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318381 9.529201 4.990238 5.899967 18 C 2.541608 6.339324 8.787723 4.090027 5.314918 19 C 8.186565 11.574897 12.281269 8.002260 9.145347 20 C 3.981020 7.626404 9.492823 4.770565 6.023315 21 C 4.698409 8.714620 10.847433 6.093161 7.018190 22 C 6.072019 9.942509 11.648565 6.981167 7.928354 23 C 6.761971 10.214466 11.237228 6.787207 7.975322 24 C 6.292200 9.307561 9.934887 5.628979 7.112833 25 C 4.977260 7.986197 8.992239 4.490064 6.088360 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681714 29 C 7.825728 3.615655 2.348484 4.938827 5.162392 30 C 6.908509 2.342898 3.605784 4.790581 4.731319 31 C 5.588271 1.354314 4.064524 3.680152 3.700753 32 H 7.951304 6.957727 6.870824 4.772580 3.120538 33 H 6.798857 3.475844 4.959160 4.242356 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180709 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227511 10.608648 6.054373 6.824096 37 H 4.422725 8.720435 11.371701 6.593306 7.268499 38 H 6.770982 10.804672 12.696554 8.003213 8.778381 39 H 7.117951 9.751448 9.779217 5.816464 7.441230 40 H 4.918266 7.366414 7.982945 3.637309 5.587921 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131601 43 H 7.345501 2.553446 4.506269 5.759951 5.464937 44 H 4.159692 2.309263 6.124345 3.357273 2.074354 45 H 3.480433 3.831555 6.766399 2.732967 2.038050 46 H 4.210520 4.649889 5.477959 2.605013 5.157843 47 H 3.467495 4.391936 6.575053 3.931239 5.952275 48 H 4.608116 3.475542 4.880064 3.343432 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393865 0.000000 9 N 9.142202 11.203752 7.629444 0.000000 10 C 1.320518 1.357098 5.688212 9.888955 0.000000 11 C 2.202635 1.319045 5.642840 11.302045 2.083065 12 C 2.424727 3.598270 3.370556 10.047379 3.463701 13 C 3.299931 4.399372 2.972981 10.018959 4.284465 14 C 4.596135 5.887070 2.477995 10.049374 5.713207 15 C 5.726450 6.913523 3.170736 10.356372 6.764269 16 C 4.676546 6.406694 1.303203 8.889421 5.947621 17 C 5.975393 8.007173 2.305106 7.757365 7.291868 18 C 5.188841 7.325043 1.377267 6.860369 6.489283 19 C 8.204586 10.327951 6.484383 1.161955 9.037708 20 C 5.575136 7.814133 2.460772 5.391484 6.785910 21 C 6.483076 8.741858 3.729973 4.830108 7.650612 22 C 7.210654 9.459025 4.874380 3.508066 8.265100 23 C 7.144400 9.338989 5.086785 2.591488 8.099664 24 C 6.326192 8.471372 4.247750 3.511162 7.281206 25 C 5.490046 7.670089 2.867023 4.833461 6.583546 26 C 4.052580 4.377410 4.430649 11.359817 4.677859 27 C 4.432767 4.465469 5.192092 11.536377 4.800253 28 C 5.526299 5.056431 6.541477 12.852865 5.662836 29 C 6.218783 5.539664 7.211680 13.937244 6.347826 30 C 5.954700 5.464539 6.689222 13.801451 6.255246 31 C 4.940242 4.905889 5.362568 12.578086 5.471467 32 H 2.099149 2.149024 6.299711 9.571845 1.081551 33 H 3.231344 2.146615 6.146483 12.253280 3.143435 34 H 3.187578 4.945549 1.946080 8.173041 4.307443 35 H 5.079535 6.140740 3.321554 10.945197 6.141513 36 H 6.842115 8.897592 3.348333 7.711060 8.143233 37 H 6.846148 9.068609 4.070296 5.634067 8.042595 38 H 8.040061 10.272269 5.833903 3.486967 9.063558 39 H 6.594086 8.614582 4.888420 3.493188 7.423827 40 H 5.084121 7.150296 2.517613 5.649188 6.152599 41 H 4.212678 4.502221 4.937283 10.732074 4.582510 42 H 7.168630 6.268572 8.285431 14.940513 7.177289 43 H 6.750385 6.149123 7.447539 14.710363 7.029468 44 H 3.252660 3.966346 4.092032 10.983489 4.115275 45 H 2.499608 4.181590 2.757103 9.226332 3.733251 46 H 5.616737 6.922445 2.988366 9.630086 6.632281 47 H 6.621223 7.907318 3.466598 10.528597 7.723574 48 H 6.082931 6.931983 4.178293 11.320458 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199309 4.781305 4.814826 3.912039 4.671496 18 C 6.650004 4.379666 4.270400 3.668769 4.344784 19 C 10.340022 8.969271 8.934651 8.918502 9.256064 20 C 7.357548 5.361035 5.284903 4.931625 5.474772 21 C 8.350030 6.404398 6.529787 6.143830 6.764961 22 C 9.225823 7.485381 7.597308 7.341606 7.879000 23 C 9.221994 7.678029 7.633458 7.540951 7.927155 24 C 8.330950 6.832295 6.601557 6.595639 6.864914 25 C 7.356164 5.632190 5.345042 5.233724 5.555873 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694482 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613452 33 H 1.081274 2.862498 3.565365 4.867867 5.896552 34 H 4.319620 2.641008 1.922198 2.495931 3.092942 35 H 4.923269 2.742590 2.168246 1.093959 2.155181 36 H 8.120544 5.739807 5.874171 4.948421 5.670958 37 H 8.597275 6.555462 6.819595 6.309413 7.043492 38 H 10.066329 8.347870 8.559966 8.273912 8.859051 39 H 8.576068 7.290310 6.944111 7.072393 7.207140 40 H 6.800557 5.141297 4.625544 4.606924 4.781907 41 H 3.958455 3.814230 2.720998 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065532 43 H 5.046045 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719885 3.028175 2.501874 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760964 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303391 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910998 11.881649 8.759516 29 C 6.573416 8.982521 8.552614 12.926354 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845505 6.606871 11.496178 7.764935 32 H 6.725868 7.877739 6.987804 8.813997 7.070911 33 H 5.727963 7.630199 7.210910 11.262541 8.065108 34 H 2.456059 4.205524 3.190601 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603309 2.937506 37 H 4.826288 2.740808 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774273 4.029571 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783465 6.917244 42 H 7.638275 10.049649 9.629615 13.945277 10.622947 43 H 6.510042 8.764532 8.659182 13.630703 9.868274 44 H 3.390478 5.145684 5.013294 9.889701 6.133423 45 H 2.544598 3.911650 3.527757 8.134145 4.477007 46 H 2.764363 4.799051 4.188164 8.566968 5.082370 47 H 2.690590 4.481883 4.391374 9.420238 5.574247 48 H 3.434104 5.704709 5.401273 10.236040 6.523405 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038594 9.082115 9.040805 7.933337 6.720657 27 C 8.709884 9.620522 9.380323 8.159979 7.072483 28 C 10.092775 11.004224 10.740709 9.499049 8.435240 29 C 10.848345 11.859505 11.722821 10.536147 9.391058 30 C 10.325765 11.436394 11.462143 10.369944 9.136586 31 C 8.970659 10.104609 10.190680 9.150116 7.885579 32 H 7.840340 8.285844 8.018302 7.258205 6.753771 33 H 9.088068 10.046849 10.095847 9.184264 8.130644 34 H 5.124157 6.015097 5.859973 4.742195 3.554220 35 H 6.800226 8.070053 8.399888 7.542161 6.167026 36 H 2.929713 4.249394 5.271428 5.282831 4.286886 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061306 8.689753 7.417614 6.431408 42 H 11.926118 12.926456 12.761290 11.554255 10.430791 43 H 11.052179 12.215060 12.324292 11.278354 10.012403 44 H 7.098547 8.256935 8.569984 7.791043 6.554312 45 H 5.418171 6.521667 6.823483 6.103201 4.910194 46 H 6.438660 7.423645 7.301237 6.143049 4.914279 47 H 6.771795 7.924895 8.077504 7.111225 5.801507 48 H 7.828307 8.929710 8.929459 7.816212 6.535078 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483809 7.257116 7.265012 33 H 3.118536 3.594326 4.004607 4.031078 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312988 9.599297 10.021857 9.202085 37 H 8.338119 9.150173 10.519377 11.160733 10.513829 38 H 10.060621 10.644255 12.029922 12.855617 12.386478 39 H 8.159295 8.201740 9.487577 10.617640 10.592958 40 H 5.900356 6.136333 7.477006 8.482184 8.319608 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320379 3.653672 4.738864 5.444910 5.226992 47 H 4.006636 4.726723 5.642016 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937922 4.899521 0.000000 35 H 2.823114 7.116704 4.801454 3.496261 0.000000 36 H 7.842285 8.677254 8.558994 5.246694 5.201356 37 H 9.136150 8.297843 9.273467 5.652410 6.812380 38 H 11.039076 9.039949 10.892923 7.038709 8.940025 39 H 9.449542 7.313956 9.450706 5.027434 8.081436 40 H 7.127314 6.394698 7.532568 2.767139 5.623240 41 H 3.368335 5.285885 4.134762 3.165038 4.518034 42 H 3.389608 8.044756 4.798041 6.928784 6.055452 43 H 2.134963 8.059004 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706496 3.631944 2.574909 45 H 4.098063 4.579261 3.799995 2.544909 3.017903 46 H 4.248064 7.374731 6.209548 2.666752 3.061480 47 H 4.429977 8.567316 6.828813 3.905822 2.517678 48 H 3.069205 7.874697 5.717750 3.760572 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310176 0.000000 38 H 4.711483 2.459584 0.000000 39 H 6.297333 4.956762 4.300709 0.000000 40 H 4.757455 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816698 10.106693 7.357364 5.450536 42 H 11.084967 12.244078 13.927732 11.594689 9.501897 43 H 9.709101 11.156537 13.133661 11.554034 9.237544 44 H 6.037517 7.109304 9.066276 8.305753 6.107560 45 H 4.817795 5.517081 7.341626 6.676292 4.594729 46 H 5.810675 6.875701 8.450144 6.369295 4.032621 47 H 5.372557 6.960246 8.855918 7.529312 5.142408 48 H 6.701209 8.108446 9.920198 8.081954 5.695502 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763049 4.394181 47 H 4.895080 6.879769 5.991000 4.921320 4.816773 48 H 3.550839 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434903716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000008 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2412 2236. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000184 -0.000001125 -0.000000886 2 9 -0.000000044 -0.000000332 -0.000000238 3 9 0.000001038 0.000001378 0.000000592 4 8 0.000000248 0.000000358 0.000000193 5 7 -0.000000611 0.000000373 0.000000550 6 7 -0.000000859 0.000000448 0.000000711 7 7 -0.000001035 0.000000938 0.000001027 8 7 0.000000038 -0.000000414 -0.000000230 9 7 -0.000000197 0.000000072 0.000000237 10 6 -0.000001036 0.000000653 0.000001215 11 6 -0.000000910 0.000000440 0.000000771 12 6 -0.000000500 -0.000000071 0.000000182 13 6 0.000000127 0.000000087 -0.000000002 14 6 0.000000310 -0.000000351 -0.000000425 15 6 0.000000906 -0.000000233 -0.000000603 16 6 0.000000146 -0.000000598 -0.000000489 17 6 -0.000000098 -0.000001141 -0.000000767 18 6 -0.000000029 -0.000000696 -0.000000515 19 6 -0.000000243 -0.000000016 0.000000074 20 6 -0.000000130 -0.000000505 -0.000000414 21 6 -0.000000443 -0.000000758 -0.000000500 22 6 -0.000000500 -0.000000603 -0.000000235 23 6 -0.000000171 -0.000000198 -0.000000091 24 6 0.000000070 0.000000099 -0.000000075 25 6 0.000000072 -0.000000068 -0.000000086 26 6 0.000000316 0.000000291 0.000000079 27 6 0.000000566 0.000000744 0.000000330 28 6 0.000000763 0.000000950 0.000000409 29 6 0.000000675 0.000000752 0.000000262 30 6 0.000000379 0.000000317 0.000000070 31 6 0.000000223 0.000000084 -0.000000006 32 1 -0.000001105 0.000001001 0.000001329 33 1 -0.000000705 0.000000442 0.000000727 34 1 0.000000183 0.000000212 0.000000038 35 1 0.000000176 -0.000000570 -0.000000538 36 1 -0.000000403 -0.000001403 -0.000000912 37 1 -0.000000659 -0.000001110 -0.000000549 38 1 -0.000000702 -0.000000828 -0.000000300 39 1 0.000000314 0.000000406 0.000000182 40 1 0.000000367 0.000000112 -0.000000028 41 1 0.000000651 0.000000920 0.000000396 42 1 0.000000816 0.000000933 0.000000342 43 1 0.000000308 0.000000136 -0.000000044 44 1 -0.000000602 -0.000000299 0.000000075 45 1 -0.000000621 -0.000000267 0.000000047 46 1 0.000001019 0.000000029 -0.000000472 47 1 0.000001028 -0.000000512 -0.000000886 48 1 0.000001046 -0.000000075 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 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 0.000000142 RMS 0.000000023 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 18 117 DE= -9.55D-12 DEPred=-1.81D-11 R= 5.29D-01 Trust test= 5.29D-01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.83571619D-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= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10812 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 -0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00000 0.00000 3.11795 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 0.00000 0.00000 0.00000 0.00000 -2.97791 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10637 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 0.00000 0.00000 0.00000 0.00000 -1.58682 D15 2.55026 -0.00000 0.00000 0.00000 0.00000 2.55026 D16 0.50799 -0.00000 0.00000 0.00000 0.00000 0.50799 D17 1.50695 0.00000 0.00000 0.00000 0.00000 1.50695 D18 -0.63916 -0.00000 0.00000 0.00000 0.00000 -0.63915 D19 -2.68143 0.00000 0.00000 0.00000 0.00000 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12471 -0.00000 0.00000 -0.00000 -0.00000 -3.12471 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01282 D29 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D30 0.89635 0.00000 0.00000 0.00000 0.00000 0.89636 D31 3.01551 0.00000 0.00000 0.00000 0.00000 3.01551 D32 -1.15455 -0.00000 0.00000 0.00000 0.00000 -1.15455 D33 3.02986 0.00000 0.00000 0.00000 0.00000 3.02986 D34 -1.13417 0.00000 0.00000 0.00000 0.00000 -1.13416 D35 0.97895 0.00000 0.00000 0.00000 0.00000 0.97896 D36 -1.16442 0.00000 0.00000 0.00000 0.00000 -1.16442 D37 0.95473 0.00000 0.00000 0.00000 0.00000 0.95474 D38 3.06785 -0.00000 0.00000 0.00000 0.00000 3.06786 D39 -1.04156 -0.00000 0.00000 0.00000 0.00000 -1.04156 D40 1.08682 0.00000 0.00000 0.00000 0.00000 1.08682 D41 -3.13241 -0.00000 0.00000 0.00000 0.00000 -3.13241 D42 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D43 -1.02862 0.00000 0.00000 0.00000 0.00000 -1.02862 D44 1.03533 -0.00000 0.00000 0.00000 0.00000 1.03534 D45 1.02089 -0.00000 0.00000 0.00000 0.00000 1.02089 D46 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D47 -1.06997 -0.00000 0.00000 0.00000 0.00000 -1.06997 D48 -0.02020 -0.00000 0.00000 -0.00000 -0.00000 -0.02020 D49 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D50 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 D51 -1.06029 0.00000 0.00000 -0.00000 -0.00000 -1.06029 D52 -2.11725 -0.00000 0.00000 0.00000 0.00000 -2.11725 D53 1.04342 -0.00000 0.00000 -0.00000 -0.00000 1.04342 D54 1.00218 0.00000 0.00000 0.00000 0.00000 1.00218 D55 3.09864 0.00000 0.00000 0.00000 0.00000 3.09864 D56 -1.09100 0.00000 0.00000 0.00000 0.00000 -1.09100 D57 -1.13589 -0.00000 0.00000 0.00000 0.00000 -1.13589 D58 0.96057 -0.00000 0.00000 0.00000 0.00000 0.96057 D59 3.05411 -0.00000 0.00000 0.00000 0.00000 3.05411 D60 3.08133 -0.00000 0.00000 0.00000 0.00000 3.08133 D61 -1.10540 -0.00000 0.00000 0.00000 0.00000 -1.10540 D62 0.98814 -0.00000 0.00000 0.00000 0.00000 0.98814 D63 2.35878 -0.00000 0.00000 -0.00000 -0.00000 2.35878 D64 -0.80881 -0.00000 0.00000 -0.00000 -0.00000 -0.80881 D65 -1.77704 -0.00000 0.00000 -0.00000 -0.00000 -1.77704 D66 1.33856 -0.00000 0.00000 -0.00000 -0.00000 1.33855 D67 0.29797 -0.00000 0.00000 -0.00000 -0.00000 0.29797 D68 -2.86962 -0.00000 0.00000 -0.00000 -0.00000 -2.86962 D69 -0.01263 0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13739 0.00000 0.00000 0.00000 0.00000 -3.13739 D71 3.10205 0.00000 0.00000 -0.00000 -0.00000 3.10205 D72 -0.02270 -0.00000 0.00000 -0.00000 -0.00000 -0.02270 D73 2.87205 -0.00000 0.00000 -0.00001 -0.00001 2.87204 D74 -0.27222 -0.00000 0.00000 -0.00001 -0.00001 -0.27222 D75 -0.28724 -0.00000 0.00000 -0.00001 -0.00001 -0.28724 D76 2.85168 -0.00000 0.00000 -0.00001 -0.00001 2.85167 D77 3.12732 -0.00000 0.00000 -0.00000 -0.00000 3.12732 D78 -0.03457 -0.00000 0.00000 -0.00000 -0.00000 -0.03457 D79 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D80 3.10967 0.00000 0.00000 -0.00000 -0.00000 3.10967 D81 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D82 0.00395 0.00000 0.00000 0.00000 0.00000 0.00395 D83 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D84 -3.14025 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-0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.149877D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972147 6.683889 2 9 0 -2.022718 10.800283 2.799956 3 9 0 2.363363 9.401677 -0.057874 4 8 0 1.083670 8.433648 4.451400 5 7 0 1.115800 11.188037 5.100697 6 7 0 2.092484 10.915207 5.989032 7 7 0 2.736811 12.567194 4.584381 8 7 0 -0.483742 7.382291 6.488683 9 7 0 3.757605 4.217031 11.984184 10 6 0 3.038564 11.767002 5.638114 11 6 0 1.518607 12.169525 4.271781 12 6 0 -0.113288 10.433298 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333689 4.370285 15 6 0 -1.349778 7.107165 3.450946 16 6 0 -1.467935 7.888967 5.800947 17 6 0 -2.181498 7.280205 8.044549 18 6 0 -0.860940 7.037301 7.767577 19 6 0 2.977490 4.699676 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110906 6.377413 10.061344 22 6 0 0.818114 5.803922 10.912878 23 6 0 2.015367 5.291657 10.394971 24 6 0 2.267374 5.364762 9.019360 25 6 0 1.329198 5.937569 8.175649 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172047 9.309957 1.960959 28 6 0 1.278450 9.746383 0.649448 29 6 0 0.303699 10.525244 0.045850 30 6 0 -0.815979 10.874530 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979972 11.816139 6.168292 33 1 0 0.898768 12.558107 3.475567 34 1 0 0.937439 8.020064 5.322185 35 1 0 -2.212719 8.960730 4.132439 36 1 0 -2.731542 7.071934 8.950880 37 1 0 -1.022418 6.792071 10.479769 38 1 0 0.628991 5.756738 11.979932 39 1 0 3.195411 4.970037 8.619769 40 1 0 1.519391 5.989284 7.109470 41 1 0 1.954082 8.706427 2.404513 42 1 0 0.422941 10.848263 -0.982149 43 1 0 -1.610941 11.481366 0.373714 44 1 0 -0.936752 11.089833 4.817265 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459626 6.501013 3.633323 47 1 0 -2.235846 6.493272 3.632624 48 1 0 -1.352885 7.413208 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428727 3.910761 5.599853 2.830067 0.000000 6 N 5.889399 5.207523 6.239329 3.088714 1.348142 7 N 7.615163 5.381381 5.631208 4.453848 2.190053 8 N 2.554263 5.259071 7.418985 2.777167 4.355312 9 N 9.345455 12.692571 13.184674 9.037290 10.146745 10 C 7.175847 5.882708 6.204429 4.042419 2.078711 11 C 6.595885 4.072109 5.207736 3.765397 1.346356 12 C 4.081846 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714441 3.809955 5.600359 2.946547 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529201 4.990237 5.899965 18 C 2.541608 6.339323 8.787723 4.090027 5.314918 19 C 8.186564 11.574898 12.281271 8.002262 9.145354 20 C 3.981020 7.626404 9.492823 4.770565 6.023317 21 C 4.698409 8.714617 10.847431 6.093158 7.018186 22 C 6.072019 9.942507 11.648564 6.981165 7.928352 23 C 6.761970 10.214467 11.237230 6.787208 7.975328 24 C 6.292199 9.307564 9.934892 5.628985 7.112846 25 C 4.977259 7.986200 8.992244 4.490069 6.088372 26 C 5.254870 2.374472 3.622399 2.352801 3.023925 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162391 30 C 6.908507 2.342898 3.605784 4.790581 4.731318 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951301 6.957725 6.870823 4.772581 3.120538 33 H 6.798851 3.475841 4.959163 4.242358 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180711 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227508 10.608647 6.054372 6.824093 37 H 4.422725 8.720429 11.371696 6.593300 7.268487 38 H 6.770982 10.804668 12.696551 8.003210 8.778375 39 H 7.117950 9.751454 9.779225 5.816472 7.441248 40 H 4.918265 7.366420 7.982952 3.637320 5.587941 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131600 43 H 7.345499 2.553446 4.506269 5.759951 5.464935 44 H 4.159687 2.309263 6.124346 3.357273 2.074354 45 H 3.480429 3.831555 6.766399 2.732967 2.038050 46 H 4.210522 4.649890 5.477960 2.605012 5.157843 47 H 3.467499 4.391936 6.575052 3.931239 5.952275 48 H 4.608118 3.475543 4.880063 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400919 6.393868 0.000000 9 N 9.142211 11.203763 7.629444 0.000000 10 C 1.320518 1.357098 5.688216 9.888967 0.000000 11 C 2.202635 1.319045 5.642843 11.302054 2.083065 12 C 2.424727 3.598270 3.370557 10.047383 3.463701 13 C 3.299931 4.399372 2.972981 10.018961 4.284465 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913523 3.170735 10.356369 6.764269 16 C 4.676546 6.406694 1.303203 8.889420 5.947622 17 C 5.975391 8.007170 2.305106 7.757364 7.291867 18 C 5.188843 7.325044 1.377267 6.860368 6.489285 19 C 8.204594 10.327962 6.484382 1.161955 9.037719 20 C 5.575140 7.814137 2.460771 5.391484 6.785914 21 C 6.483072 8.741854 3.729972 4.830108 7.650608 22 C 7.210653 9.459023 4.874379 3.508066 8.265099 23 C 7.144407 9.338997 5.086785 2.591488 8.099673 24 C 6.326208 8.471389 4.247750 3.511161 7.281225 25 C 5.490061 7.670105 2.867024 4.833461 6.583563 26 C 4.052579 4.377409 4.430649 11.359819 4.677859 27 C 4.432765 4.465470 5.192093 11.536379 4.800253 28 C 5.526297 5.056431 6.541478 12.852867 5.662835 29 C 6.218781 5.539663 7.211680 13.937246 6.347824 30 C 5.954698 5.464538 6.689222 13.801453 6.255244 31 C 4.940241 4.905887 5.362568 12.578088 5.471466 32 H 2.099149 2.149025 6.299715 9.571859 1.081551 33 H 3.231344 2.146615 6.146485 12.253287 3.143435 34 H 3.187580 4.945552 1.946080 8.173043 4.307445 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842113 8.897588 3.348333 7.711059 8.143230 37 H 6.846136 9.068597 4.070294 5.634068 8.042582 38 H 8.040056 10.272263 5.833902 3.486967 9.063552 39 H 6.594109 8.614608 4.888421 3.493188 7.423854 40 H 5.084145 7.150320 2.517615 5.649187 6.152625 41 H 4.212676 4.502223 4.937284 10.732076 4.582510 42 H 7.168628 6.268571 8.285432 14.940516 7.177287 43 H 6.750384 6.149120 7.447539 14.710365 7.029465 44 H 3.252660 3.966345 4.092032 10.983493 4.115275 45 H 2.499608 4.181589 2.757105 9.226335 3.733251 46 H 5.616737 6.922447 2.988363 9.630082 6.632281 47 H 6.621223 7.907318 3.466597 10.528593 7.723575 48 H 6.082930 6.931982 4.178291 11.320455 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199306 4.781302 4.814825 3.912039 4.671497 18 C 6.650004 4.379665 4.270400 3.668768 4.344783 19 C 10.340030 8.969275 8.934653 8.918501 9.256062 20 C 7.357551 5.361036 5.284903 4.931625 5.474770 21 C 8.350025 6.404393 6.529784 6.143829 6.764961 22 C 9.225821 7.485378 7.597306 7.341605 7.878999 23 C 9.222001 7.678032 7.633459 7.540950 7.927153 24 C 8.330964 6.832303 6.601562 6.595640 6.864910 25 C 7.356177 5.632198 5.345047 5.233725 5.555869 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694482 5.077069 4.349244 5.121834 5.100190 30 C 4.385027 4.390930 3.847890 4.419906 4.641345 31 C 3.694941 3.108595 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614541 7.613452 33 H 1.081274 2.862498 3.565366 4.867866 5.896553 34 H 4.319622 2.641008 1.922198 2.495931 3.092940 35 H 4.923268 2.742591 2.168247 1.093959 2.155181 36 H 8.120540 5.739804 5.874169 4.948421 5.670959 37 H 8.597263 6.555451 6.819589 6.309411 7.043493 38 H 10.066323 8.347864 8.559963 8.273911 8.859051 39 H 8.576089 7.290323 6.944118 7.072395 7.207135 40 H 6.800578 5.141311 4.625553 4.606926 4.781902 41 H 3.958456 3.814230 2.720998 3.861318 3.816825 42 H 5.527205 6.124726 5.433032 6.173280 6.065533 43 H 5.046043 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037637 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573416 8.982520 8.552614 12.926356 9.551940 30 C 5.866607 8.207753 7.960500 12.739925 9.094976 31 C 4.524246 6.845504 6.606870 11.496180 7.764935 32 H 6.725869 7.877738 6.987807 8.814010 7.070916 33 H 5.727962 7.630195 7.210910 11.262548 8.065110 34 H 2.456059 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937506 37 H 4.826286 2.740809 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510041 8.764530 8.659181 13.630705 9.868274 44 H 3.390476 5.145680 5.013293 9.889704 6.133423 45 H 2.544598 3.911647 3.527756 8.134148 4.477008 46 H 2.764363 4.799052 4.188163 8.566964 5.082368 47 H 2.690590 4.481886 4.391374 9.420235 5.574246 48 H 3.434104 5.704710 5.401273 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038591 9.082113 9.040806 7.933341 6.720661 27 C 8.709881 9.620520 9.380324 8.159984 7.072487 28 C 10.092773 11.004223 10.740710 9.499053 8.435245 29 C 10.848342 11.859503 11.722822 10.536151 9.391062 30 C 10.325762 11.436392 11.462144 10.369948 9.136589 31 C 8.970655 10.104607 10.190681 9.150120 7.885583 32 H 7.840337 8.285844 8.018314 7.258226 6.753790 33 H 9.088062 10.046846 10.095853 9.184276 8.130656 34 H 5.124154 6.015096 5.859974 4.742200 3.554225 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271426 5.282829 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265322 9.061304 8.689754 7.417619 6.431413 42 H 11.926115 12.926454 12.761291 11.554259 10.430795 43 H 11.052176 12.215058 12.324293 11.278358 10.012406 44 H 7.098541 8.256931 8.569986 7.791050 6.554319 45 H 5.418165 6.521664 6.823485 6.103209 4.910203 46 H 6.438659 7.423643 7.301234 6.143044 4.914274 47 H 6.771796 7.924896 8.077501 7.111220 5.801501 48 H 7.828306 8.929708 8.929457 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645090 6.483808 7.257114 7.265010 33 H 3.118537 3.594329 4.004610 4.031079 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338113 9.150167 10.519371 11.160727 10.513823 38 H 10.060617 10.644252 12.029919 12.855613 12.386474 39 H 8.159302 8.201748 9.487584 10.617647 10.592965 40 H 5.900364 6.136341 7.477014 8.482191 8.319615 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320380 3.653673 4.738865 5.444912 5.226993 47 H 4.006636 4.726723 5.642016 5.964146 5.410572 48 H 2.663787 3.188632 3.929215 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937924 4.899523 0.000000 35 H 2.823114 7.116704 4.801453 3.496261 0.000000 36 H 7.842283 8.677252 8.558989 5.246694 5.201356 37 H 9.136144 8.297831 9.273455 5.652405 6.812378 38 H 11.039072 9.039944 10.892916 7.038706 8.940024 39 H 9.449549 7.313987 9.450725 5.027441 8.081438 40 H 7.127321 6.394725 7.532586 2.767150 5.623242 41 H 3.368335 5.285885 4.134765 3.165038 4.518034 42 H 3.389608 8.044754 4.798042 6.928784 6.055451 43 H 2.134963 8.059002 4.132735 6.554556 4.565496 44 H 2.791909 5.150434 2.706495 3.631944 2.574909 45 H 4.098063 4.579261 3.799994 2.544909 3.017905 46 H 4.248065 7.374732 6.209550 2.666751 3.061480 47 H 4.429977 8.567317 6.828813 3.905821 2.517677 48 H 3.069206 7.874696 5.717751 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310179 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297330 4.956762 4.300709 0.000000 40 H 4.757452 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816693 10.106690 7.357372 5.450545 42 H 11.084966 12.244073 13.927729 11.594696 9.501904 43 H 9.709099 11.156531 13.133657 11.554040 9.237550 44 H 6.037512 7.109293 9.066270 8.305764 6.107572 45 H 4.817791 5.517069 7.341619 6.676303 4.594743 46 H 5.810677 6.875702 8.450143 6.369288 4.032613 47 H 5.372560 6.960250 8.855920 7.529303 5.142398 48 H 6.701211 8.108446 9.920197 8.081950 5.695497 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062548 4.763049 4.394181 47 H 4.895080 6.879769 5.991000 4.921320 4.816774 48 H 3.550838 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434405503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 -0.000001143 -0.000000929 2 9 -0.000000027 -0.000000327 -0.000000248 3 9 0.000001034 0.000001376 0.000000592 4 8 0.000000251 0.000000365 0.000000193 5 7 -0.000000695 0.000000414 0.000000407 6 7 -0.000000827 0.000000447 0.000000852 7 7 -0.000001160 0.000000866 0.000000976 8 7 0.000000026 -0.000000385 -0.000000271 9 7 -0.000000114 0.000000016 0.000000321 10 6 -0.000000940 0.000000693 0.000001177 11 6 -0.000000799 0.000000524 0.000000808 12 6 -0.000000547 -0.000000100 0.000000164 13 6 0.000000105 0.000000047 -0.000000015 14 6 0.000000301 -0.000000317 -0.000000385 15 6 0.000000878 -0.000000243 -0.000000606 16 6 0.000000061 -0.000000549 -0.000000600 17 6 -0.000000113 -0.000001152 -0.000000756 18 6 0.000000010 -0.000000752 -0.000000361 19 6 -0.000000540 0.000000188 -0.000000201 20 6 -0.000000075 -0.000000522 -0.000000504 21 6 -0.000000453 -0.000000785 -0.000000510 22 6 -0.000000400 -0.000000682 -0.000000234 23 6 -0.000000012 -0.000000285 -0.000000068 24 6 0.000000031 0.000000130 0.000000040 25 6 0.000000104 -0.000000066 0.000000025 26 6 0.000000336 0.000000303 0.000000033 27 6 0.000000532 0.000000749 0.000000353 28 6 0.000000776 0.000000944 0.000000403 29 6 0.000000676 0.000000751 0.000000260 30 6 0.000000361 0.000000320 0.000000100 31 6 0.000000224 0.000000079 -0.000000003 32 1 -0.000001125 0.000000992 0.000001320 33 1 -0.000000668 0.000000411 0.000000783 34 1 0.000000198 0.000000212 0.000000043 35 1 0.000000205 -0.000000584 -0.000000525 36 1 -0.000000421 -0.000001401 -0.000000903 37 1 -0.000000685 -0.000001128 -0.000000527 38 1 -0.000000727 -0.000000840 -0.000000319 39 1 0.000000278 0.000000455 0.000000200 40 1 0.000000383 0.000000130 -0.000000028 41 1 0.000000649 0.000000920 0.000000393 42 1 0.000000819 0.000000934 0.000000339 43 1 0.000000315 0.000000137 -0.000000043 44 1 -0.000000588 -0.000000305 0.000000084 45 1 -0.000000625 -0.000000278 0.000000070 46 1 0.000001026 0.000000027 -0.000000472 47 1 0.000001046 -0.000000505 -0.000000889 48 1 0.000001045 -0.000000080 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001401 RMS 0.000000589 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 0.000000051 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 118 Trust test= 0.00D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.27571876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 -0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 -0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 -0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 -0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14375 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00001 -0.00001 3.11795 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 0.00000 0.00000 -0.00000 -0.00000 -3.11005 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97791 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 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0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.027090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961298 7.972128 6.683884 2 9 0 -2.022712 10.800300 2.799964 3 9 0 2.363345 9.401656 -0.057885 4 8 0 1.083664 8.433640 4.451396 5 7 0 1.115817 11.188026 5.100696 6 7 0 2.092498 10.915190 5.989033 7 7 0 2.736845 12.567162 4.584373 8 7 0 -0.483746 7.382302 6.488688 9 7 0 3.757617 4.217067 11.984191 10 6 0 3.038588 11.766972 5.638110 11 6 0 1.518636 12.169505 4.271774 12 6 0 -0.113277 10.433298 5.104931 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348437 8.333699 4.370289 15 6 0 -1.349800 7.107176 3.450947 16 6 0 -1.467940 7.888972 5.800950 17 6 0 -2.181508 7.280184 8.044543 18 6 0 -0.860946 7.037297 7.767577 19 6 0 2.977500 4.699706 11.271017 20 6 0 0.126032 6.446916 8.681545 21 6 0 -0.110939 6.377354 10.061337 22 6 0 0.818085 5.803872 10.912873 23 6 0 2.015373 5.291677 10.394975 24 6 0 2.267408 5.364843 9.019373 25 6 0 1.329227 5.937641 8.175662 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172037 9.309947 1.960953 28 6 0 1.278437 9.746372 0.649441 29 6 0 0.303691 10.525241 0.045847 30 6 0 -0.815980 10.874537 0.793111 31 6 0 -0.919921 10.436974 2.102818 32 1 0 3.979997 11.816101 6.168289 33 1 0 0.898802 12.558089 3.475558 34 1 0 0.937434 8.020061 5.322183 35 1 0 -2.212722 8.960747 4.132449 36 1 0 -2.731556 7.071905 8.950870 37 1 0 -1.022479 6.791955 10.479757 38 1 0 0.628938 5.756639 11.979920 39 1 0 3.195471 4.970172 8.619790 40 1 0 1.519445 5.989402 7.109489 41 1 0 1.954068 8.706410 2.404504 42 1 0 0.422931 10.848260 -0.982151 43 1 0 -1.610939 11.481380 0.373720 44 1 0 -0.936736 11.089841 4.817269 45 1 0 -0.268725 10.108206 6.135431 46 1 0 -0.459649 6.501019 3.633315 47 1 0 -2.235869 6.493288 3.632631 48 1 0 -1.352913 7.413222 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895339 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643136 4.240033 4.786257 0.000000 5 N 5.428753 3.910763 5.599857 2.830064 0.000000 6 N 5.889421 5.207525 6.239340 3.088715 1.348142 7 N 7.615189 5.381384 5.631207 4.453840 2.190053 8 N 2.554263 5.259070 7.418985 2.777165 4.355303 9 N 9.345456 12.692564 13.184671 9.037285 10.146718 10 C 7.175870 5.882711 6.204437 4.042415 2.078711 11 C 6.595912 4.072112 5.207732 3.765388 1.346356 12 C 4.081872 3.015544 5.818299 2.420415 1.442326 13 C 4.030193 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875932 2.435505 3.840993 15 C 3.714425 3.809955 5.600355 2.946549 5.045223 16 C 1.736837 4.217763 7.161907 2.937456 4.248520 17 C 1.714133 6.318389 9.529201 4.990242 5.899985 18 C 2.541609 6.339327 8.787724 4.090029 5.314922 19 C 8.186565 11.574892 12.281268 8.002257 9.145328 20 C 3.981020 7.626405 9.492823 4.770566 6.023312 21 C 4.698408 8.714635 10.847449 6.093179 7.018223 22 C 6.072019 9.942520 11.648579 6.981181 7.928377 23 C 6.761972 10.214463 11.237228 6.787205 7.975307 24 C 6.292202 9.307544 9.934872 5.628959 7.112781 25 C 4.977263 7.986180 8.992224 4.490041 6.088308 26 C 5.254878 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825731 3.615655 2.348484 4.938827 5.162395 30 C 6.908514 2.342898 3.605784 4.790582 4.731321 31 C 5.588278 1.354314 4.064524 3.680152 3.700754 32 H 7.951323 6.957728 6.870833 4.772579 3.120538 33 H 6.798880 3.475845 4.959151 4.242348 2.136643 34 H 4.129968 4.780563 5.734732 0.975039 3.180704 35 H 2.836822 2.279380 6.220425 3.353466 4.120370 36 H 2.449981 7.227519 10.608648 6.054378 6.824117 37 H 4.422723 8.720466 11.371730 6.593338 7.268566 38 H 6.770980 10.804691 12.696577 8.003236 8.778425 39 H 7.117954 9.751420 9.779188 5.816429 7.441148 40 H 4.918272 7.366384 7.982912 3.637260 5.587831 41 H 6.558436 4.511712 2.591184 2.240931 3.759060 42 H 8.859641 4.504206 2.590779 5.982507 6.131603 43 H 7.345508 2.553446 4.506269 5.759952 5.464938 44 H 4.159716 2.309263 6.124347 3.357273 2.074355 45 H 3.480456 3.831554 6.766400 2.732966 2.038050 46 H 4.210508 4.649888 5.477951 2.605013 5.157841 47 H 3.467472 4.391938 6.575050 3.931239 5.952275 48 H 4.608102 3.475540 4.880063 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393856 0.000000 9 N 9.142176 11.203721 7.629444 0.000000 10 C 1.320518 1.357098 5.688203 9.888923 0.000000 11 C 2.202635 1.319045 5.642832 11.302021 2.083065 12 C 2.424727 3.598270 3.370550 10.047367 3.463701 13 C 3.299933 4.399369 2.972979 10.018955 4.284465 14 C 4.596135 5.887068 2.477996 10.049375 5.713206 15 C 5.726453 6.913520 3.170744 10.356384 6.764268 16 C 4.676547 6.406695 1.303203 8.889421 5.947622 17 C 5.975409 8.007191 2.305105 7.757366 7.291885 18 C 5.188844 7.325045 1.377267 6.860369 6.489285 19 C 8.204561 10.327923 6.484382 1.161955 9.037678 20 C 5.575131 7.814126 2.460772 5.391485 6.785903 21 C 6.483113 8.741895 3.729977 4.830107 7.650650 22 C 7.210679 9.459050 4.874383 3.508065 8.265126 23 C 7.144380 9.338966 5.086785 2.591488 8.099640 24 C 6.326129 8.471304 4.247747 3.511162 7.281134 25 C 5.489983 7.670025 2.867019 4.833461 6.583478 26 C 4.052585 4.377408 4.430648 11.359814 4.677862 27 C 4.432774 4.465468 5.192092 11.536375 4.800258 28 C 5.526307 5.056431 6.541477 12.852863 5.662841 29 C 6.218790 5.539665 7.211680 13.937242 6.347831 30 C 5.954704 5.464541 6.689221 13.801448 6.255250 31 C 4.940246 4.905889 5.362567 12.578082 5.471470 32 H 2.099149 2.149025 6.299701 9.571807 1.081551 33 H 3.231344 2.146614 6.146476 12.253257 3.143435 34 H 3.187575 4.945540 1.946079 8.173038 4.307435 35 H 5.079534 6.140738 3.321553 10.945196 6.141512 36 H 6.842135 8.897615 3.348333 7.711064 8.143255 37 H 6.846221 9.068687 4.070304 5.634065 8.042674 38 H 8.040110 10.272322 5.833907 3.486966 9.063612 39 H 6.593987 8.614474 4.888415 3.493189 7.423712 40 H 5.084014 7.150189 2.517605 5.649187 6.152485 41 H 4.212686 4.502219 4.937283 10.732073 4.582514 42 H 7.168636 6.268573 8.285432 14.940512 7.177295 43 H 6.750389 6.149125 7.447539 14.710359 7.029471 44 H 3.252659 3.966348 4.092027 10.983476 4.115276 45 H 2.499606 4.181590 2.757096 9.226318 3.733250 46 H 5.616739 6.922439 2.988377 9.630104 6.632279 47 H 6.621224 7.907315 3.466604 10.528609 7.723573 48 H 6.082936 6.931982 4.178300 11.320472 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789908 2.544334 1.564404 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199327 4.781321 4.814833 3.912038 4.671488 18 C 6.650008 4.379671 4.270403 3.668770 4.344785 19 C 10.339999 8.969259 8.934647 8.918502 9.256076 20 C 7.357544 5.361034 5.284903 4.931626 5.474777 21 C 8.350064 6.404425 6.529804 6.143835 6.764959 22 C 9.225847 7.485400 7.597321 7.341610 7.879001 23 C 9.221976 7.678020 7.633455 7.540952 7.927166 24 C 8.330893 6.832259 6.601538 6.595637 6.864932 25 C 7.356109 5.632152 5.345021 5.233721 5.555891 26 C 3.298951 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577506 2.531399 3.620877 3.664961 28 C 4.364695 4.718063 3.806380 4.768734 4.660625 29 C 4.694481 5.077070 4.349244 5.121834 5.100187 30 C 4.385028 4.390930 3.847890 4.419906 4.641343 31 C 3.694942 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614540 7.613452 33 H 1.081273 2.862498 3.565361 4.867864 5.896548 34 H 4.319611 2.641005 1.922197 2.495932 3.092947 35 H 4.923268 2.742589 2.168246 1.093959 2.155181 36 H 8.120566 5.739826 5.874178 4.948420 5.670947 37 H 8.597346 6.555516 6.819628 6.309423 7.043485 38 H 10.066375 8.347904 8.559988 8.273919 8.859048 39 H 8.575978 7.290253 6.944078 7.072388 7.207164 40 H 6.800463 5.141230 4.625503 4.606917 4.781936 41 H 3.958450 3.814232 2.720998 3.861316 3.816822 42 H 5.527205 6.124727 5.433032 6.173280 6.065529 43 H 5.046046 5.072062 4.696866 5.094052 5.354547 44 H 2.737169 1.091734 2.187178 2.822340 4.230730 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037629 4.212890 2.775798 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238384 2.824821 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609415 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719887 3.028170 2.501873 3.717027 1.401720 22 C 5.975392 4.405039 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940818 3.761741 2.452864 2.422912 25 C 4.155850 3.760968 2.484479 3.718940 1.401057 26 C 3.860924 6.241457 5.756236 10.303388 6.767303 27 C 4.871779 7.237145 6.558570 10.544729 7.379528 28 C 6.126220 8.528824 7.910999 11.881647 8.759517 29 C 6.573416 8.982524 8.552616 12.926351 9.551941 30 C 5.866609 8.207759 7.960503 12.739919 9.094977 31 C 4.524248 6.845511 6.606873 11.496174 7.764936 32 H 6.725868 7.877755 6.987805 8.813962 7.070902 33 H 5.727965 7.630217 7.210915 11.262520 8.065105 34 H 2.456060 4.205528 3.190603 7.111629 3.797167 35 H 2.118325 4.257904 4.329101 9.800716 5.699420 36 H 3.490890 1.080445 2.213721 6.603312 2.937508 37 H 4.826294 2.740800 2.728041 4.582950 2.161411 38 H 6.864649 5.070206 4.647975 2.671216 3.407150 39 H 6.181638 5.880389 4.631824 2.673887 3.406764 40 H 3.774269 4.029578 2.682802 4.594297 2.149949 41 H 4.890214 7.137727 6.282738 9.783463 6.917245 42 H 7.638275 10.049651 9.629617 13.945275 10.622947 43 H 6.510044 8.764538 8.659185 13.630699 9.868275 44 H 3.390482 5.145701 5.013300 9.889689 6.133421 45 H 2.544601 3.911669 3.527762 8.134131 4.477005 46 H 2.764363 4.799045 4.188168 8.566984 5.082379 47 H 2.690586 4.481867 4.391371 9.420249 5.574250 48 H 3.434103 5.704701 5.401275 10.236052 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787006 2.424587 1.400413 0.000000 25 C 2.413131 2.787738 2.411103 1.385687 0.000000 26 C 8.038610 9.082128 9.040803 7.933319 6.720639 27 C 8.709900 9.620536 9.380322 8.159962 7.072465 28 C 10.092791 11.004238 10.740708 9.499033 8.435224 29 C 10.848360 11.859518 11.722820 10.536131 9.391042 30 C 10.325781 11.436406 11.462141 10.369927 9.136570 31 C 8.970674 10.104621 10.190677 9.150099 7.885562 32 H 7.840380 8.285872 8.018275 7.258125 6.753697 33 H 9.088100 10.046871 10.095831 9.184213 8.130595 34 H 5.124174 6.015110 5.859971 4.742176 3.554197 35 H 6.800230 8.070056 8.399887 7.542156 6.167021 36 H 2.929705 4.249390 5.271431 5.282840 4.286895 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155755 1.084773 2.148514 40 H 3.394418 3.871958 3.395171 2.144104 1.084245 41 H 8.265340 9.061320 8.689752 7.417597 6.431389 42 H 11.926134 12.926469 12.761289 11.554239 10.430776 43 H 11.052194 12.215072 12.324289 11.278338 10.012388 44 H 7.098572 8.256952 8.569974 7.791009 6.554278 45 H 5.418200 6.521686 6.823472 6.103162 4.910153 46 H 6.438661 7.423650 7.301253 6.143074 4.914304 47 H 6.771782 7.924888 8.077514 7.111250 5.801533 48 H 7.828307 8.929713 8.929471 7.816229 6.535094 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645097 6.483817 7.257123 7.265017 33 H 3.118530 3.594318 4.004599 4.031072 3.601437 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047800 4.094466 36 H 7.295130 8.312990 9.599299 10.021860 9.202090 37 H 8.338150 9.150203 10.519406 11.160763 10.513859 38 H 10.060642 10.644278 12.029945 12.855638 12.386499 39 H 8.159264 8.201709 9.487547 10.617611 10.592930 40 H 5.900320 6.136296 7.476973 8.482153 8.319578 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907411 4.962247 4.031722 45 H 3.458956 4.487681 5.711456 6.130629 5.424678 46 H 3.320375 3.653665 4.738857 5.444904 5.226986 47 H 4.006636 4.726721 5.642014 5.964145 5.410573 48 H 2.663788 3.188633 3.929215 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937915 4.899512 0.000000 35 H 2.823115 7.116703 4.801454 3.496261 0.000000 36 H 7.842291 8.677275 8.559016 5.246700 5.201355 37 H 9.136180 8.297926 9.273534 5.652440 6.812390 38 H 11.039096 9.040007 10.892967 7.038730 8.940030 39 H 9.449513 7.313828 9.450624 5.027402 8.081427 40 H 7.127282 6.394576 7.532484 2.767088 5.623231 41 H 3.368335 5.285891 4.134753 3.165038 4.518033 42 H 3.389608 8.044764 4.798036 6.928784 6.055453 43 H 2.134963 8.059009 4.132735 6.554556 4.565498 44 H 2.791910 5.150434 2.706500 3.631941 2.574909 45 H 4.098063 4.579260 3.799997 2.544905 3.017901 46 H 4.248060 7.374730 6.209539 2.666758 3.061480 47 H 4.429978 8.567315 6.828810 3.905825 2.517679 48 H 3.069204 7.874701 5.717745 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310154 0.000000 38 H 4.711474 2.459583 0.000000 39 H 6.297344 4.956761 4.300709 0.000000 40 H 4.757468 4.296997 4.956640 2.475662 0.000000 41 H 8.214717 8.816728 10.106716 7.357332 5.450496 42 H 11.084970 12.244108 13.927754 11.594661 9.501867 43 H 9.709106 11.156566 13.133681 11.554006 9.237516 44 H 6.037536 7.109356 9.066308 8.305699 6.107502 45 H 4.817816 5.517140 7.341660 6.676233 4.594659 46 H 5.810668 6.875696 8.450144 6.369327 4.032660 47 H 5.372538 6.960220 8.855902 7.529348 5.142453 48 H 6.701199 8.108442 9.920198 8.081977 5.695527 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492814 6.401561 6.062542 4.763049 4.394182 47 H 4.895077 6.879769 5.991001 4.921322 4.816772 48 H 3.550840 5.138576 4.553024 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435788849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000021 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2816 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 510. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1333 708. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000122 -0.000001166 -0.000000699 2 9 -0.000000087 -0.000000361 -0.000000201 3 9 0.000001053 0.000001377 0.000000586 4 8 0.000000299 0.000000311 0.000000066 5 7 -0.000000771 0.000000070 0.000000787 6 7 -0.000000778 0.000000470 0.000000463 7 7 -0.000000584 0.000000851 0.000001249 8 7 0.000000204 -0.000000366 -0.000000533 9 7 -0.000000506 0.000000346 -0.000000097 10 6 -0.000001279 0.000000868 0.000001100 11 6 -0.000000808 0.000000437 0.000000950 12 6 -0.000000412 -0.000000186 0.000000158 13 6 0.000000137 0.000000316 0.000000047 14 6 0.000000281 -0.000000464 -0.000000490 15 6 0.000001003 -0.000000157 -0.000000554 16 6 0.000000289 -0.000000685 -0.000000332 17 6 -0.000000567 -0.000001059 -0.000000700 18 6 -0.000000298 -0.000000464 -0.000000908 19 6 0.000000188 -0.000000440 0.000000537 20 6 -0.000000285 -0.000000510 0.000000048 21 6 -0.000000376 -0.000000818 -0.000000086 22 6 -0.000000396 -0.000000606 -0.000000397 23 6 -0.000000510 0.000000014 0.000000027 24 6 0.000000265 -0.000000034 0.000000146 25 6 0.000000299 -0.000000172 -0.000000436 26 6 0.000000251 0.000000257 0.000000263 27 6 0.000000698 0.000000720 0.000000195 28 6 0.000000688 0.000000979 0.000000448 29 6 0.000000672 0.000000758 0.000000266 30 6 0.000000475 0.000000293 -0.000000044 31 6 0.000000159 0.000000158 0.000000027 32 1 -0.000001196 0.000001005 0.000001272 33 1 -0.000000896 0.000000538 0.000000487 34 1 0.000000147 0.000000178 0.000000133 35 1 0.000000094 -0.000000549 -0.000000575 36 1 -0.000000312 -0.000001428 -0.000000961 37 1 -0.000000625 -0.000001076 -0.000000639 38 1 -0.000000671 -0.000000809 -0.000000403 39 1 0.000000380 0.000000359 0.000000118 40 1 0.000000339 0.000000143 -0.000000231 41 1 0.000000700 0.000000895 0.000000421 42 1 0.000000806 0.000000923 0.000000372 43 1 0.000000299 0.000000132 -0.000000033 44 1 -0.000000655 -0.000000231 -0.000000012 45 1 -0.000000640 -0.000000255 0.000000107 46 1 0.000001014 0.000000013 -0.000000474 47 1 0.000000979 -0.000000526 -0.000000880 48 1 0.000001053 -0.000000049 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001428 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000086 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= 1.09D-11 DEPred=-2.03D-11 R=-5.38D-01 Trust test=-5.38D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-8.24220989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.039094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972148 6.683889 2 9 0 -2.022720 10.800279 2.799955 3 9 0 2.363366 9.401681 -0.057872 4 8 0 1.083670 8.433648 4.451401 5 7 0 1.115797 11.188036 5.100700 6 7 0 2.092479 10.915206 5.989036 7 7 0 2.736809 12.567194 4.584388 8 7 0 -0.483742 7.382289 6.488681 9 7 0 3.757607 4.217031 11.984181 10 6 0 3.038560 11.767001 5.638121 11 6 0 1.518605 12.169526 4.271785 12 6 0 -0.113291 10.433297 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348430 8.333688 4.370283 15 6 0 -1.349776 7.107163 3.450944 16 6 0 -1.467935 7.888965 5.800946 17 6 0 -2.181497 7.280207 8.044549 18 6 0 -0.860939 7.037301 7.767575 19 6 0 2.977491 4.699675 11.271010 20 6 0 0.126036 6.446913 8.681543 21 6 0 -0.110899 6.377426 10.061344 22 6 0 0.818121 5.803934 10.912878 23 6 0 2.015368 5.291657 10.394969 24 6 0 2.267368 5.364749 9.019357 25 6 0 1.329193 5.937557 8.175646 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172049 9.309959 1.960960 28 6 0 1.278452 9.746386 0.649449 29 6 0 0.303700 10.525245 0.045850 30 6 0 -0.815979 10.874529 0.793108 31 6 0 -0.919922 10.436965 2.102814 32 1 0 3.979967 11.816138 6.168301 33 1 0 0.898768 12.558108 3.475570 34 1 0 0.937438 8.020064 5.322185 35 1 0 -2.212720 8.960727 4.132437 36 1 0 -2.731540 7.071936 8.950880 37 1 0 -1.022406 6.792095 10.479770 38 1 0 0.629003 5.756760 11.979933 39 1 0 3.195401 4.970014 8.619765 40 1 0 1.519381 5.989263 7.109465 41 1 0 1.954084 8.706431 2.404515 42 1 0 0.422942 10.848264 -0.982148 43 1 0 -1.610941 11.481363 0.373713 44 1 0 -0.936754 11.089833 4.817262 45 1 0 -0.268742 10.108206 6.135430 46 1 0 -0.459623 6.501012 3.633322 47 1 0 -2.235844 6.493271 3.632620 48 1 0 -1.352880 7.413207 2.401903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895322 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428722 3.910763 5.599853 2.830066 0.000000 6 N 5.889392 5.207524 6.239330 3.088712 1.348142 7 N 7.615159 5.381385 5.631209 4.453847 2.190054 8 N 2.554264 5.259070 7.418984 2.777166 4.355311 9 N 9.345455 12.692570 13.184671 9.037288 10.146743 10 C 7.175840 5.882711 6.204431 4.042418 2.078711 11 C 6.595881 4.072113 5.207736 3.765396 1.346356 12 C 4.081843 3.015543 5.818297 2.420416 1.442326 13 C 4.030182 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840993 15 C 3.714444 3.809954 5.600359 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248516 17 C 1.714133 6.318377 9.529200 4.990236 5.899960 18 C 2.541608 6.339321 8.787722 4.090025 5.314915 19 C 8.186564 11.574897 12.281269 8.002261 9.145352 20 C 3.981020 7.626403 9.492822 4.770564 6.023314 21 C 4.698409 8.714612 10.847426 6.093153 7.018173 22 C 6.072020 9.942503 11.648559 6.981160 7.928341 23 C 6.761970 10.214466 11.237228 6.787207 7.975325 24 C 6.292199 9.307567 9.934894 5.628988 7.112852 25 C 4.977259 7.986203 8.992246 4.490073 6.088380 26 C 5.254870 2.374472 3.622399 2.352800 3.023925 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825726 3.615655 2.348484 4.938827 5.162393 30 C 6.908506 2.342898 3.605784 4.790581 4.731320 31 C 5.588267 1.354314 4.064524 3.680151 3.700753 32 H 7.951294 6.957727 6.870825 4.772580 3.120538 33 H 6.798849 3.475846 4.959162 4.242358 2.136643 34 H 4.129962 4.780562 5.734732 0.975039 3.180710 35 H 2.836820 2.279377 6.220425 3.353466 4.120371 36 H 2.449983 7.227507 10.608647 6.054370 6.824088 37 H 4.422725 8.720421 11.371688 6.593291 7.268467 38 H 6.770983 10.804662 12.696544 8.003203 8.778359 39 H 7.117950 9.751459 9.779230 5.816479 7.441262 40 H 4.918264 7.366426 7.982958 3.637330 5.587957 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131601 43 H 7.345498 2.553446 4.506269 5.759951 5.464937 44 H 4.159686 2.309262 6.124343 3.357273 2.074354 45 H 3.480423 3.831553 6.766400 2.732968 2.038050 46 H 4.210524 4.649889 5.477962 2.605013 5.157843 47 H 3.467504 4.391933 6.575052 3.931239 5.952275 48 H 4.608121 3.475541 4.880062 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393867 0.000000 9 N 9.142207 11.203757 7.629444 0.000000 10 C 1.320517 1.357098 5.688213 9.888961 0.000000 11 C 2.202635 1.319046 5.642842 11.302050 2.083065 12 C 2.424727 3.598270 3.370558 10.047384 3.463701 13 C 3.299930 4.399372 2.972981 10.018960 4.284464 14 C 4.596134 5.887071 2.477994 10.049374 5.713207 15 C 5.726448 6.913524 3.170734 10.356368 6.764268 16 C 4.676543 6.406693 1.303203 8.889420 5.947619 17 C 5.975384 8.007164 2.305106 7.757364 7.291859 18 C 5.188836 7.325039 1.377267 6.860368 6.489278 19 C 8.204591 10.327957 6.484383 1.161955 9.037714 20 C 5.575134 7.814131 2.460772 5.391484 6.785908 21 C 6.483056 8.741838 3.729971 4.830108 7.650589 22 C 7.210638 9.459008 4.874379 3.508066 8.265082 23 C 7.144403 9.338992 5.086785 2.591488 8.099667 24 C 6.326215 8.471395 4.247752 3.511161 7.281231 25 C 5.490068 7.670111 2.867025 4.833461 6.583569 26 C 4.052579 4.377411 4.430648 11.359818 4.677860 27 C 4.432765 4.465471 5.192092 11.536377 4.800253 28 C 5.526298 5.056433 6.541477 12.852864 5.662837 29 C 6.218783 5.539667 7.211679 13.937244 6.347828 30 C 5.954699 5.464542 6.689221 13.801452 6.255248 31 C 4.940242 4.905891 5.362567 12.578086 5.471468 32 H 2.099149 2.149024 6.299712 9.571851 1.081551 33 H 3.231344 2.146615 6.146485 12.253284 3.143435 34 H 3.187578 4.945551 1.946079 8.173041 4.307443 35 H 5.079535 6.140741 3.321554 10.945197 6.141514 36 H 6.842105 8.897581 3.348333 7.711058 8.143222 37 H 6.846111 9.068572 4.070292 5.634068 8.042556 38 H 8.040035 10.272242 5.833900 3.486968 9.063528 39 H 6.594124 8.614622 4.888423 3.493187 7.423869 40 H 5.084163 7.150337 2.517617 5.649188 6.152643 41 H 4.212675 4.502222 4.937283 10.732074 4.582509 42 H 7.168629 6.268575 8.285431 14.940513 7.177291 43 H 6.750386 6.149126 7.447538 14.710363 7.029469 44 H 3.252660 3.966345 4.092035 10.983495 4.115274 45 H 2.499608 4.181590 2.757107 9.226338 3.733251 46 H 5.616736 6.922447 2.988362 9.630080 6.632281 47 H 6.621222 7.907318 3.466598 10.528594 7.723574 48 H 6.082928 6.931982 4.178290 11.320453 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199301 4.781299 4.814824 3.912039 4.671500 18 C 6.650001 4.379663 4.270398 3.668768 4.344784 19 C 10.340027 8.969276 8.934653 8.918501 9.256061 20 C 7.357547 5.361035 5.284902 4.931625 5.474770 21 C 8.350012 6.404385 6.529779 6.143828 6.764963 22 C 9.225809 7.485372 7.597302 7.341604 7.879000 23 C 9.221997 7.678032 7.633458 7.540950 7.927152 24 C 8.330970 6.832310 6.601566 6.595641 6.864908 25 C 7.356184 5.632206 5.345051 5.233726 5.555867 26 C 3.298955 2.513350 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620879 3.664964 28 C 4.364699 4.718061 3.806380 4.768735 4.660628 29 C 4.694484 5.077068 4.349244 5.121834 5.100189 30 C 4.385031 4.390929 3.847890 4.419905 4.641344 31 C 3.694944 3.108595 2.562015 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565367 4.867868 5.896554 34 H 4.319621 2.641009 1.922198 2.495931 3.092940 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120535 5.739801 5.874168 4.948421 5.670962 37 H 8.597242 6.555437 6.819580 6.309408 7.043496 38 H 10.066305 8.347855 8.559956 8.273909 8.859052 39 H 8.576102 7.290334 6.944125 7.072396 7.207131 40 H 6.800593 5.141325 4.625561 4.606928 4.781896 41 H 3.958455 3.814230 2.720999 3.861319 3.816826 42 H 5.527208 6.124725 5.433032 6.173280 6.065532 43 H 5.046048 5.072061 4.696866 5.094050 5.354548 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304061 1.091687 2.177098 2.725873 4.169095 46 H 6.037638 4.212890 2.775801 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238381 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028176 2.501874 3.717027 1.401720 22 C 5.975388 4.405043 3.772714 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155854 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241450 5.756231 10.303392 6.767301 27 C 4.871779 7.237142 6.558567 10.544732 7.379526 28 C 6.126220 8.528821 7.910996 11.881649 8.759515 29 C 6.573415 8.982520 8.552612 12.926354 9.551939 30 C 5.866607 8.207751 7.960498 12.739924 9.094975 31 C 4.524245 6.845502 6.606868 11.496179 7.764934 32 H 6.725866 7.877729 6.987799 8.814003 7.070908 33 H 5.727962 7.630193 7.210908 11.262546 8.065108 34 H 2.456058 4.205521 3.190599 7.111632 3.797165 35 H 2.118325 4.257904 4.329101 9.800718 5.699422 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740812 2.728039 4.582952 2.161410 38 H 6.864644 5.070212 4.647975 2.671216 3.407150 39 H 6.181644 5.880382 4.631824 2.673887 3.406765 40 H 3.774275 4.029567 2.682800 4.594299 2.149949 41 H 4.890216 7.137726 6.282736 9.783465 6.917243 42 H 7.638274 10.049647 9.629614 13.945277 10.622945 43 H 6.510041 8.764529 8.659180 13.630704 9.868273 44 H 3.390478 5.145680 5.013294 9.889706 6.133424 45 H 2.544597 3.911642 3.527755 8.134151 4.477008 46 H 2.764362 4.799053 4.188163 8.566962 5.082367 47 H 2.690591 4.481890 4.391376 9.420236 5.574248 48 H 3.434104 5.704712 5.401273 10.236035 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038586 9.082108 9.040805 7.933344 6.720664 27 C 8.709876 9.620516 9.380323 8.159986 7.072490 28 C 10.092768 11.004218 10.740709 9.499055 8.435247 29 C 10.848337 11.859499 11.722821 10.536153 9.391065 30 C 10.325758 11.436387 11.462143 10.369950 9.136592 31 C 8.970651 10.104602 10.190680 9.150123 7.885586 32 H 7.840317 8.285824 8.018306 7.258232 6.753796 33 H 9.088052 10.046836 10.095850 9.184283 8.130662 34 H 5.124149 6.015091 5.859973 4.742203 3.554229 35 H 6.800224 8.070051 8.399888 7.542164 6.167029 36 H 2.929716 4.249395 5.271425 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265317 9.061299 8.689753 7.417622 6.431415 42 H 11.926111 12.926449 12.761290 11.554261 10.430797 43 H 11.052172 12.215054 12.324292 11.278360 10.012409 44 H 7.098537 8.256928 8.569988 7.791058 6.554327 45 H 5.418158 6.521659 6.823487 6.103218 4.910212 46 H 6.438660 7.423643 7.301232 6.143040 4.914270 47 H 6.771802 7.924900 8.077503 7.111217 5.801499 48 H 7.828307 8.929709 8.929456 7.816205 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645091 6.483810 7.257118 7.265013 33 H 3.118538 3.594328 4.004610 4.031082 3.601444 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036575 4.993670 5.047799 4.094464 36 H 7.295123 8.312986 9.599295 10.021855 9.202083 37 H 8.338105 9.150159 10.519363 11.160719 10.513815 38 H 10.060611 10.644245 12.029912 12.855606 12.386468 39 H 8.159307 8.201753 9.487589 10.617652 10.592970 40 H 5.900371 6.136348 7.477020 8.482197 8.319621 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084131 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487681 5.711455 6.130628 5.424677 46 H 3.320381 3.653674 4.738867 5.444912 5.226993 47 H 4.006636 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188631 3.929214 4.240285 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937922 4.899523 0.000000 35 H 2.823114 7.116704 4.801456 3.496261 0.000000 36 H 7.842282 8.677242 8.558986 5.246692 5.201356 37 H 9.136135 8.297801 9.273437 5.652396 6.812376 38 H 11.039065 9.039916 10.892901 7.038699 8.940022 39 H 9.449554 7.314003 9.450737 5.027448 8.081440 40 H 7.127327 6.394744 7.532601 2.767161 5.623244 41 H 3.368335 5.285884 4.134764 3.165038 4.518035 42 H 3.389609 8.044758 4.798044 6.928784 6.055451 43 H 2.134963 8.059006 4.132740 6.554556 4.565495 44 H 2.791907 5.150434 2.706494 3.631945 2.574911 45 H 4.098061 4.579262 3.799994 2.544912 3.017903 46 H 4.248065 7.374730 6.209551 2.666750 3.061480 47 H 4.429975 8.567316 6.828814 3.905822 2.517676 48 H 3.069205 7.874694 5.717751 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310185 0.000000 38 H 4.711486 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214715 8.816685 10.106683 7.357378 5.450552 42 H 11.084966 12.244065 13.927722 11.594701 9.501909 43 H 9.709098 11.156523 13.133651 11.554045 9.237556 44 H 6.037512 7.109282 9.066263 8.305776 6.107586 45 H 4.817787 5.517055 7.341610 6.676318 4.594760 46 H 5.810678 6.875704 8.450144 6.369283 4.032606 47 H 5.372565 6.960258 8.855927 7.529299 5.142391 48 H 6.701214 8.108448 9.920198 8.081946 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961567 4.511424 0.000000 45 H 4.563514 7.189300 6.073257 1.774091 0.000000 46 H 3.492825 6.401570 6.062548 4.763050 4.394181 47 H 4.895081 6.879767 5.990997 4.921320 4.816773 48 H 3.550837 5.138576 4.553026 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435994536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000027 0.000015 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3504 3363. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000103 -0.000001179 -0.000000911 2 9 -0.000000076 -0.000000274 -0.000000261 3 9 0.000000989 0.000001390 0.000000627 4 8 0.000000223 0.000000443 0.000000245 5 7 -0.000000586 0.000000294 0.000000518 6 7 -0.000000970 0.000000520 0.000000927 7 7 -0.000001228 0.000000793 0.000001180 8 7 0.000000091 -0.000000402 -0.000000275 9 7 -0.000000109 -0.000000069 0.000000390 10 6 -0.000000791 0.000000730 0.000000973 11 6 -0.000000879 0.000000622 0.000000610 12 6 -0.000000441 0.000000094 0.000000181 13 6 0.000000047 -0.000000253 -0.000000026 14 6 0.000000348 -0.000000265 -0.000000400 15 6 0.000000766 -0.000000257 -0.000000610 16 6 -0.000000038 -0.000000484 -0.000000647 17 6 -0.000000086 -0.000001120 -0.000000811 18 6 0.000000009 -0.000000849 -0.000000175 19 6 -0.000000366 0.000000244 -0.000000183 20 6 -0.000000024 -0.000000532 -0.000000528 21 6 -0.000000517 -0.000000736 -0.000000630 22 6 -0.000000594 -0.000000609 -0.000000201 23 6 0.000000018 -0.000000362 -0.000000110 24 6 0.000000032 0.000000148 -0.000000098 25 6 0.000000009 0.000000002 0.000000012 26 6 0.000000349 0.000000351 -0.000000049 27 6 0.000000518 0.000000751 0.000000376 28 6 0.000000842 0.000000943 0.000000309 29 6 0.000000660 0.000000747 0.000000312 30 6 0.000000331 0.000000327 0.000000148 31 6 0.000000281 0.000000058 -0.000000157 32 1 -0.000001129 0.000000964 0.000001346 33 1 -0.000000645 0.000000398 0.000000815 34 1 0.000000203 0.000000212 0.000000022 35 1 0.000000261 -0.000000593 -0.000000493 36 1 -0.000000411 -0.000001383 -0.000000916 37 1 -0.000000676 -0.000001144 -0.000000523 38 1 -0.000000730 -0.000000849 -0.000000219 39 1 0.000000302 0.000000438 0.000000189 40 1 0.000000394 0.000000109 0.000000029 41 1 0.000000629 0.000000920 0.000000405 42 1 0.000000825 0.000000937 0.000000327 43 1 0.000000318 0.000000137 -0.000000043 44 1 -0.000000613 -0.000000340 0.000000126 45 1 -0.000000635 -0.000000295 0.000000086 46 1 0.000001066 0.000000013 -0.000000463 47 1 0.000001092 -0.000000491 -0.000000896 48 1 0.000001044 -0.000000098 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 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 0.000000282 RMS 0.000000063 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= -1.46D-11 DEPred=-3.04D-11 R= 4.79D-01 Trust test= 4.79D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.14292874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635445D-03 Quartic linear search produced a step of -0.33781. Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R13 2.46270 0.00000 -0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 -0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 -0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 -0.00000 0.00000 -0.00000 1.56385 A2 1.86224 0.00000 -0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 -0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 -0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 -0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 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0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10812 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 -0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 -0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 -0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 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0.00000 -3.12470 D28 0.01283 -0.00000 -0.00000 0.00000 -0.00000 0.01282 D29 3.13881 -0.00000 0.00000 -0.00000 0.00000 3.13881 D30 0.89635 -0.00000 -0.00000 0.00000 -0.00000 0.89635 D31 3.01551 -0.00000 -0.00000 0.00000 -0.00000 3.01551 D32 -1.15455 0.00000 -0.00000 0.00000 0.00000 -1.15455 D33 3.02986 0.00000 0.00000 0.00000 0.00000 3.02986 D34 -1.13417 0.00000 0.00000 0.00000 0.00000 -1.13417 D35 0.97895 0.00000 0.00000 0.00000 0.00000 0.97895 D36 -1.16442 -0.00000 0.00000 0.00000 0.00000 -1.16442 D37 0.95473 0.00000 0.00000 0.00000 0.00000 0.95473 D38 3.06785 0.00000 0.00000 0.00000 0.00000 3.06785 D39 -1.04155 0.00000 -0.00000 0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 -0.00000 0.00000 -0.00000 1.08682 D41 -3.13241 0.00000 -0.00000 0.00000 -0.00000 -3.13241 D42 3.12619 0.00000 -0.00000 0.00000 0.00000 3.12619 D43 -1.02862 -0.00000 -0.00000 0.00000 -0.00000 -1.02862 D44 1.03533 0.00000 -0.00000 0.00000 0.00000 1.03533 D45 1.02089 0.00000 -0.00000 0.00000 -0.00000 1.02089 D46 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0.00425 D101 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 -0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.538139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961290 7.972140 6.683887 2 9 0 -2.022717 10.800287 2.799957 3 9 0 2.363359 9.401672 -0.057876 4 8 0 1.083668 8.433647 4.451399 5 7 0 1.115804 11.188034 5.100698 6 7 0 2.092486 10.915201 5.989034 7 7 0 2.736821 12.567184 4.584381 8 7 0 -0.483743 7.382294 6.488684 9 7 0 3.757609 4.217042 11.984185 10 6 0 3.038570 11.766992 5.638115 11 6 0 1.518615 12.169520 4.271781 12 6 0 -0.113286 10.433298 5.104930 13 6 0 -0.057445 9.194438 4.170707 14 6 0 -1.348432 8.333692 4.370286 15 6 0 -1.349783 7.107167 3.450946 16 6 0 -1.467937 7.888968 5.800948 17 6 0 -2.181501 7.280198 8.044547 18 6 0 -0.860942 7.037299 7.767576 19 6 0 2.977493 4.699685 11.271013 20 6 0 0.126034 6.446913 8.681544 21 6 0 -0.110913 6.377402 10.061342 22 6 0 0.818109 5.803913 10.912877 23 6 0 2.015369 5.291663 10.394972 24 6 0 2.267381 5.364779 9.019363 25 6 0 1.329204 5.937584 8.175651 26 6 0 0.054295 9.652226 2.721912 27 6 0 1.172045 9.309955 1.960957 28 6 0 1.278447 9.746381 0.649446 29 6 0 0.303696 10.525244 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919922 10.436968 2.102815 32 1 0 3.979978 11.816126 6.168294 33 1 0 0.898778 12.558103 3.475566 34 1 0 0.937437 8.020064 5.322184 35 1 0 -2.212720 8.960734 4.132441 36 1 0 -2.731546 7.071923 8.950876 37 1 0 -1.022430 6.792049 10.479766 38 1 0 0.628981 5.756720 11.979929 39 1 0 3.195423 4.970065 8.619773 40 1 0 1.519402 5.989307 7.109473 41 1 0 1.954078 8.706424 2.404511 42 1 0 0.422938 10.848263 -0.982150 43 1 0 -1.610941 11.481369 0.373715 44 1 0 -0.936748 11.089836 4.817265 45 1 0 -0.268735 10.108206 6.135431 46 1 0 -0.459631 6.501014 3.633322 47 1 0 -2.235851 6.493277 3.632624 48 1 0 -1.352889 7.413211 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895329 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786256 0.000000 5 N 5.428734 3.910763 5.599854 2.830065 0.000000 6 N 5.889404 5.207524 6.239332 3.088713 1.348142 7 N 7.615170 5.381384 5.631207 4.453844 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355309 9 N 9.345455 12.692570 13.184672 9.037288 10.146737 10 C 7.175852 5.882711 6.204431 4.042416 2.078711 11 C 6.595892 4.072112 5.207735 3.765394 1.346356 12 C 4.081854 3.015544 5.818298 2.420415 1.442326 13 C 4.030186 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714437 3.809956 5.600358 2.946547 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248517 17 C 1.714133 6.318383 9.529201 4.990239 5.899970 18 C 2.541608 6.339325 8.787723 4.090027 5.314919 19 C 8.186564 11.574897 12.281270 8.002261 9.145346 20 C 3.981020 7.626405 9.492823 4.770565 6.023315 21 C 4.698409 8.714621 10.847434 6.093162 7.018191 22 C 6.072019 9.942510 11.648566 6.981168 7.928354 23 C 6.761971 10.214467 11.237229 6.787207 7.975321 24 C 6.292200 9.307561 9.934887 5.628980 7.112830 25 C 4.977260 7.986197 8.992239 4.490064 6.088358 26 C 5.254873 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681715 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908509 2.342898 3.605784 4.790582 4.731320 31 C 5.588272 1.354314 4.064524 3.680152 3.700753 32 H 7.951306 6.957727 6.870825 4.772579 3.120538 33 H 6.798860 3.475845 4.959160 4.242355 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180708 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227512 10.608648 6.054374 6.824100 37 H 4.422725 8.720436 11.371702 6.593307 7.268501 38 H 6.770982 10.804673 12.696555 8.003214 8.778382 39 H 7.117951 9.751448 9.779217 5.816464 7.441226 40 H 4.918267 7.366414 7.982944 3.637308 5.587918 41 H 6.558435 4.511712 2.591184 2.240931 3.759058 42 H 8.859639 4.504206 2.590779 5.982507 6.131602 43 H 7.345502 2.553446 4.506269 5.759951 5.464938 44 H 4.159696 2.309263 6.124345 3.357273 2.074354 45 H 3.480436 3.831555 6.766400 2.732967 2.038050 46 H 4.210517 4.649891 5.477959 2.605013 5.157842 47 H 3.467493 4.391936 6.575051 3.931239 5.952275 48 H 4.608115 3.475543 4.880061 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400914 6.393863 0.000000 9 N 9.142200 11.203748 7.629444 0.000000 10 C 1.320518 1.357098 5.688210 9.888952 0.000000 11 C 2.202635 1.319046 5.642839 11.302043 2.083065 12 C 2.424727 3.598270 3.370555 10.047379 3.463701 13 C 3.299931 4.399371 2.972981 10.018960 4.284464 14 C 4.596135 5.887069 2.477995 10.049375 5.713207 15 C 5.726449 6.913522 3.170737 10.356372 6.764267 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975395 8.007175 2.305106 7.757365 7.291870 18 C 5.188841 7.325043 1.377267 6.860369 6.489283 19 C 8.204583 10.327948 6.484383 1.161955 9.037705 20 C 5.575136 7.814132 2.460772 5.391484 6.785909 21 C 6.483077 8.741859 3.729973 4.830108 7.650612 22 C 7.210654 9.459024 4.874380 3.508066 8.265099 23 C 7.144398 9.338986 5.086785 2.591488 8.099661 24 C 6.326189 8.471368 4.247750 3.511161 7.281201 25 C 5.490043 7.670085 2.867023 4.833461 6.583542 26 C 4.052581 4.377409 4.430649 11.359818 4.677859 27 C 4.432767 4.465469 5.192092 11.536378 4.800254 28 C 5.526300 5.056431 6.541477 12.852866 5.662837 29 C 6.218785 5.539665 7.211680 13.937245 6.347827 30 C 5.954701 5.464541 6.689222 13.801452 6.255247 31 C 4.940243 4.905889 5.362568 12.578086 5.471468 32 H 2.099149 2.149025 6.299709 9.571840 1.081551 33 H 3.231344 2.146615 6.146483 12.253278 3.143435 34 H 3.187577 4.945547 1.946080 8.173041 4.307440 35 H 5.079535 6.140740 3.321554 10.945197 6.141514 36 H 6.842118 8.897595 3.348333 7.711060 8.143236 37 H 6.846149 9.068611 4.070296 5.634067 8.042597 38 H 8.040062 10.272270 5.833902 3.486967 9.063558 39 H 6.594081 8.614576 4.888420 3.493188 7.423820 40 H 5.084116 7.150291 2.517613 5.649187 6.152593 41 H 4.212678 4.502220 4.937283 10.732075 4.582510 42 H 7.168631 6.268573 8.285431 14.940514 7.177291 43 H 6.750386 6.149124 7.447539 14.710363 7.029469 44 H 3.252660 3.966346 4.092032 10.983489 4.115275 45 H 2.499608 4.181590 2.757103 9.226332 3.733251 46 H 5.616736 6.922444 2.988365 9.630086 6.632279 47 H 6.621222 7.907317 3.466600 10.528599 7.723573 48 H 6.082929 6.931981 4.178293 11.320458 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479451 17 C 7.199312 4.781307 4.814827 3.912039 4.671495 18 C 6.650005 4.379667 4.270401 3.668769 4.344783 19 C 10.340020 8.969271 8.934652 8.918502 9.256065 20 C 7.357548 5.361036 5.284903 4.931625 5.474771 21 C 8.350031 6.404399 6.529788 6.143830 6.764961 22 C 9.225823 7.485382 7.597309 7.341606 7.879000 23 C 9.221993 7.678029 7.633458 7.540951 7.927156 24 C 8.330947 6.832294 6.601557 6.595640 6.864914 25 C 7.356161 5.632189 5.345042 5.233725 5.555874 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692848 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660627 29 C 4.694483 5.077069 4.349244 5.121834 5.100189 30 C 4.385029 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108596 2.562016 3.122310 3.617985 32 H 3.127292 4.449468 5.211947 6.614540 7.613450 33 H 1.081274 2.862498 3.565365 4.867867 5.896552 34 H 4.319618 2.641007 1.922198 2.495931 3.092941 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120547 5.739811 5.874172 4.948421 5.670956 37 H 8.597278 6.555463 6.819596 6.309413 7.043491 38 H 10.066330 8.347872 8.559967 8.273912 8.859050 39 H 8.576064 7.290309 6.944110 7.072394 7.207141 40 H 6.800553 5.141295 4.625543 4.606925 4.781908 41 H 3.958454 3.814231 2.720998 3.861318 3.816824 42 H 5.527207 6.124727 5.433032 6.173280 6.065532 43 H 5.046046 5.072062 4.696866 5.094052 5.354549 44 H 2.737166 1.091734 2.187177 2.822340 4.230730 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028174 2.501874 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760964 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756234 10.303392 6.767303 27 C 4.871779 7.237143 6.558569 10.544732 7.379528 28 C 6.126220 8.528822 7.910998 11.881649 8.759517 29 C 6.573416 8.982522 8.552614 12.926355 9.551941 30 C 5.866608 8.207755 7.960501 12.739923 9.094977 31 C 4.524247 6.845506 6.606871 11.496178 7.764936 32 H 6.725867 7.877741 6.987803 8.813993 7.070909 33 H 5.727963 7.630202 7.210911 11.262539 8.065108 34 H 2.456058 4.205524 3.190601 7.111632 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740808 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774273 4.029571 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783465 6.917244 42 H 7.638275 10.049649 9.629616 13.945278 10.622947 43 H 6.510042 8.764533 8.659182 13.630703 9.868275 44 H 3.390479 5.145688 5.013296 9.889701 6.133424 45 H 2.544599 3.911653 3.527758 8.134145 4.477008 46 H 2.764362 4.799048 4.188163 8.566967 5.082369 47 H 2.690590 4.481881 4.391374 9.420240 5.574248 48 H 3.434104 5.704708 5.401273 10.236040 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038594 9.082116 9.040806 7.933337 6.720657 27 C 8.709884 9.620523 9.380324 8.159979 7.072483 28 C 10.092776 11.004225 10.740710 9.499049 8.435240 29 C 10.848346 11.859506 11.722821 10.536147 9.391059 30 C 10.325766 11.436395 11.462144 10.369944 9.136586 31 C 8.970659 10.104610 10.190680 9.150116 7.885580 32 H 7.840340 8.285843 8.018299 7.258200 6.753766 33 H 9.088069 10.046849 10.095846 9.184262 8.130642 34 H 5.124158 6.015098 5.859973 4.742195 3.554220 35 H 6.800226 8.070053 8.399888 7.542162 6.167026 36 H 2.929712 4.249394 5.271427 5.282831 4.286885 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265325 9.061307 8.689753 7.417615 6.431408 42 H 11.926119 12.926457 12.761291 11.554255 10.430791 43 H 11.052180 12.215061 12.324292 11.278354 10.012403 44 H 7.098548 8.256936 8.569984 7.791042 6.554312 45 H 5.418172 6.521668 6.823483 6.103200 4.910194 46 H 6.438659 7.423643 7.301237 6.143049 4.914279 47 H 6.771795 7.924896 8.077506 7.111228 5.801509 48 H 7.828306 8.929709 8.929459 7.816212 6.535078 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257117 7.265013 33 H 3.118536 3.594326 4.004607 4.031079 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295126 8.312988 9.599297 10.021857 9.202086 37 H 8.338120 9.150174 10.519378 11.160734 10.513830 38 H 10.060622 10.644257 12.029923 12.855618 12.386479 39 H 8.159294 8.201740 9.487577 10.617640 10.592958 40 H 5.900356 6.136332 7.477005 8.482184 8.319608 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653672 4.738865 5.444911 5.226993 47 H 4.006636 4.726722 5.642015 5.964144 5.410571 48 H 2.663786 3.188630 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937919 4.899520 0.000000 35 H 2.823115 7.116704 4.801455 3.496261 0.000000 36 H 7.842286 8.677257 8.558998 5.246695 5.201356 37 H 9.136151 8.297845 9.273470 5.652411 6.812380 38 H 11.039076 9.039950 10.892924 7.038710 8.940025 39 H 9.449542 7.313948 9.450702 5.027434 8.081436 40 H 7.127314 6.394691 7.532565 2.767139 5.623240 41 H 3.368335 5.285885 4.134761 3.165038 4.518033 42 H 3.389608 8.044758 4.798042 6.928784 6.055452 43 H 2.134963 8.059006 4.132737 6.554556 4.565497 44 H 2.791909 5.150434 2.706496 3.631944 2.574911 45 H 4.098063 4.579261 3.799995 2.544909 3.017904 46 H 4.248065 7.374729 6.209548 2.666752 3.061480 47 H 4.429976 8.567315 6.828813 3.905823 2.517677 48 H 3.069206 7.874694 5.717750 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310176 0.000000 38 H 4.711483 2.459584 0.000000 39 H 6.297333 4.956762 4.300709 0.000000 40 H 4.757455 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816699 10.106694 7.357364 5.450535 42 H 11.084968 12.244079 13.927733 11.594689 9.501897 43 H 9.709102 11.156538 13.133662 11.554034 9.237544 44 H 6.037521 7.109306 9.066278 8.305751 6.107559 45 H 4.817799 5.517083 7.341627 6.676290 4.594727 46 H 5.810672 6.875699 8.450142 6.369295 4.032622 47 H 5.372555 6.960245 8.855918 7.529314 5.142411 48 H 6.701208 8.108445 9.920197 8.081955 5.695502 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062548 4.763050 4.394181 47 H 4.895078 6.879768 5.990999 4.921321 4.816773 48 H 3.550836 5.138577 4.553027 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434657265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000009 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1739 1628. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000171 -0.000001168 -0.000000860 2 9 -0.000000045 -0.000000339 -0.000000219 3 9 0.000001025 0.000001383 0.000000602 4 8 0.000000251 0.000000356 0.000000173 5 7 -0.000000761 0.000000257 0.000000633 6 7 -0.000000848 0.000000466 0.000000693 7 7 -0.000000975 0.000000872 0.000001176 8 7 0.000000050 -0.000000403 -0.000000341 9 7 -0.000000285 0.000000123 0.000000164 10 6 -0.000000984 0.000000788 0.000001083 11 6 -0.000000797 0.000000480 0.000000743 12 6 -0.000000494 -0.000000070 0.000000144 13 6 0.000000113 0.000000080 0.000000004 14 6 0.000000339 -0.000000329 -0.000000438 15 6 0.000000882 -0.000000239 -0.000000603 16 6 0.000000162 -0.000000625 -0.000000449 17 6 -0.000000178 -0.000001092 -0.000000745 18 6 -0.000000100 -0.000000657 -0.000000589 19 6 -0.000000120 -0.000000080 0.000000157 20 6 -0.000000190 -0.000000483 -0.000000332 21 6 -0.000000404 -0.000000837 -0.000000345 22 6 -0.000000492 -0.000000590 -0.000000283 23 6 -0.000000286 -0.000000152 -0.000000054 24 6 0.000000117 0.000000059 -0.000000014 25 6 0.000000176 -0.000000064 -0.000000157 26 6 0.000000297 0.000000298 0.000000110 27 6 0.000000578 0.000000740 0.000000311 28 6 0.000000776 0.000000957 0.000000375 29 6 0.000000678 0.000000751 0.000000269 30 6 0.000000396 0.000000315 0.000000049 31 6 0.000000208 0.000000084 0.000000003 32 1 -0.000001147 0.000000993 0.000001318 33 1 -0.000000739 0.000000450 0.000000699 34 1 0.000000198 0.000000199 0.000000071 35 1 0.000000180 -0.000000551 -0.000000535 36 1 -0.000000394 -0.000001399 -0.000000905 37 1 -0.000000662 -0.000001104 -0.000000568 38 1 -0.000000690 -0.000000825 -0.000000344 39 1 0.000000329 0.000000397 0.000000165 40 1 0.000000367 0.000000112 -0.000000089 41 1 0.000000665 0.000000911 0.000000408 42 1 0.000000817 0.000000932 0.000000347 43 1 0.000000304 0.000000136 -0.000000040 44 1 -0.000000615 -0.000000293 0.000000068 45 1 -0.000000629 -0.000000280 0.000000057 46 1 0.000001028 0.000000029 -0.000000476 47 1 0.000001028 -0.000000516 -0.000000879 48 1 0.000001044 -0.000000071 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 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 0.000000081 RMS 0.000000018 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= 1.73D-11 DEPred=-1.54D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.56182997D-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= 2.33635441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10812 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00000 0.00000 3.11795 D3 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 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0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 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=-4.014616D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972143 6.683888 2 9 0 -2.022718 10.800285 2.799957 3 9 0 2.363360 9.401674 -0.057876 4 8 0 1.083669 8.433647 4.451400 5 7 0 1.115802 11.188034 5.100698 6 7 0 2.092483 10.915202 5.989036 7 7 0 2.736818 12.567186 4.584385 8 7 0 -0.483743 7.382292 6.488683 9 7 0 3.757609 4.217039 11.984184 10 6 0 3.038567 11.766994 5.638119 11 6 0 1.518614 12.169520 4.271782 12 6 0 -0.113287 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333691 4.370285 15 6 0 -1.349782 7.107167 3.450946 16 6 0 -1.467937 7.888967 5.800947 17 6 0 -2.181499 7.280201 8.044548 18 6 0 -0.860941 7.037300 7.767576 19 6 0 2.977493 4.699682 11.271012 20 6 0 0.126035 6.446914 8.681543 21 6 0 -0.110910 6.377406 10.061342 22 6 0 0.818111 5.803917 10.912877 23 6 0 2.015369 5.291662 10.394971 24 6 0 2.267379 5.364774 9.019361 25 6 0 1.329202 5.937579 8.175650 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278448 9.746382 0.649447 29 6 0 0.303697 10.525243 0.045849 30 6 0 -0.815979 10.874530 0.793109 31 6 0 -0.919922 10.436967 2.102815 32 1 0 3.979974 11.816130 6.168299 33 1 0 0.898777 12.558103 3.475566 34 1 0 0.937437 8.020064 5.322184 35 1 0 -2.212720 8.960733 4.132440 36 1 0 -2.731544 7.071928 8.950878 37 1 0 -1.022425 6.792057 10.479767 38 1 0 0.628986 5.756727 11.979930 39 1 0 3.195419 4.970056 8.619771 40 1 0 1.519398 5.989300 7.109471 41 1 0 1.954080 8.706425 2.404512 42 1 0 0.422939 10.848262 -0.982150 43 1 0 -1.610941 11.481367 0.373715 44 1 0 -0.936749 11.089835 4.817263 45 1 0 -0.268738 10.108207 6.135430 46 1 0 -0.459630 6.501014 3.633321 47 1 0 -2.235850 6.493275 3.632624 48 1 0 -1.352889 7.413211 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895326 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428730 3.910763 5.599855 2.830066 0.000000 6 N 5.889400 5.207524 6.239333 3.088713 1.348142 7 N 7.615167 5.381385 5.631209 4.453845 2.190054 8 N 2.554263 5.259070 7.418985 2.777166 4.355309 9 N 9.345455 12.692570 13.184671 9.037288 10.146737 10 C 7.175848 5.882711 6.204434 4.042417 2.078711 11 C 6.595889 4.072113 5.207736 3.765394 1.346356 12 C 4.081851 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714439 3.809954 5.600358 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318381 9.529200 4.990238 5.899966 18 C 2.541608 6.339323 8.787723 4.090026 5.314917 19 C 8.186564 11.574897 12.281269 8.002260 9.145347 20 C 3.981020 7.626404 9.492822 4.770564 6.023314 21 C 4.698409 8.714619 10.847432 6.093160 7.018187 22 C 6.072019 9.942508 11.648564 6.981166 7.928351 23 C 6.761971 10.214466 11.237228 6.787207 7.975321 24 C 6.292200 9.307561 9.934888 5.628980 7.112834 25 C 4.977260 7.986197 8.992240 4.490064 6.088361 26 C 5.254872 2.374472 3.622399 2.352801 3.023926 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681715 29 C 7.825728 3.615655 2.348484 4.938827 5.162394 30 C 6.908508 2.342898 3.605784 4.790581 4.731321 31 C 5.588270 1.354314 4.064524 3.680152 3.700754 32 H 7.951302 6.957728 6.870829 4.772580 3.120538 33 H 6.798858 3.475846 4.959160 4.242355 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180709 35 H 2.836821 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227510 10.608647 6.054372 6.824095 37 H 4.422725 8.720433 11.371700 6.593304 7.268494 38 H 6.770982 10.804671 12.696553 8.003212 8.778377 39 H 7.117951 9.751449 9.779218 5.816466 7.441232 40 H 4.918266 7.366415 7.982946 3.637311 5.587924 41 H 6.558435 4.511712 2.591184 2.240931 3.759058 42 H 8.859638 4.504206 2.590779 5.982507 6.131602 43 H 7.345501 2.553446 4.506269 5.759951 5.464938 44 H 4.159694 2.309262 6.124344 3.357273 2.074354 45 H 3.480432 3.831553 6.766400 2.732968 2.038050 46 H 4.210520 4.649889 5.477959 2.605013 5.157843 47 H 3.467495 4.391935 6.575052 3.931239 5.952275 48 H 4.608116 3.475541 4.880063 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400914 6.393864 0.000000 9 N 9.142200 11.203749 7.629444 0.000000 10 C 1.320518 1.357098 5.688211 9.888953 0.000000 11 C 2.202635 1.319046 5.642839 11.302044 2.083065 12 C 2.424727 3.598270 3.370556 10.047380 3.463701 13 C 3.299931 4.399372 2.972981 10.018959 4.284465 14 C 4.596134 5.887070 2.477994 10.049374 5.713207 15 C 5.726450 6.913523 3.170736 10.356372 6.764268 16 C 4.676544 6.406694 1.303203 8.889420 5.947620 17 C 5.975390 8.007171 2.305106 7.757364 7.291866 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204584 10.327949 6.484383 1.161955 9.037705 20 C 5.575134 7.814130 2.460772 5.391484 6.785907 21 C 6.483072 8.741853 3.729972 4.830108 7.650606 22 C 7.210650 9.459020 4.874380 3.508066 8.265094 23 C 7.144398 9.338986 5.086785 2.591488 8.099661 24 C 6.326193 8.471371 4.247750 3.511162 7.281206 25 C 5.490046 7.670089 2.867023 4.833461 6.583546 26 C 4.052581 4.377411 4.430649 11.359817 4.677861 27 C 4.432768 4.465471 5.192092 11.536377 4.800255 28 C 5.526301 5.056434 6.541477 12.852865 5.662839 29 C 6.218785 5.539667 7.211679 13.937244 6.347830 30 C 5.954701 5.464543 6.689221 13.801451 6.255249 31 C 4.940243 4.905891 5.362568 12.578086 5.471469 32 H 2.099149 2.149025 6.299709 9.571841 1.081551 33 H 3.231344 2.146615 6.146483 12.253278 3.143435 34 H 3.187577 4.945548 1.946080 8.173041 4.307441 35 H 5.079535 6.140740 3.321554 10.945197 6.141514 36 H 6.842112 8.897590 3.348333 7.711060 8.143230 37 H 6.846141 9.068603 4.070295 5.634067 8.042587 38 H 8.040056 10.272264 5.833902 3.486967 9.063551 39 H 6.594088 8.614584 4.888421 3.493188 7.423828 40 H 5.084124 7.150298 2.517614 5.649188 6.152601 41 H 4.212679 4.502222 4.937283 10.732074 4.582511 42 H 7.168632 6.268576 8.285431 14.940513 7.177293 43 H 6.750387 6.149126 7.447539 14.710363 7.029471 44 H 3.252660 3.966346 4.092033 10.983491 4.115275 45 H 2.499608 4.181590 2.757104 9.226334 3.733251 46 H 5.616737 6.922445 2.988365 9.630086 6.632281 47 H 6.621222 7.907318 3.466599 10.528597 7.723574 48 H 6.082930 6.931983 4.178293 11.320458 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965322 2.520203 1.502948 2.479452 17 C 7.199308 4.781305 4.814826 3.912039 4.671496 18 C 6.650003 4.379666 4.270400 3.668768 4.344784 19 C 10.340021 8.969272 8.934652 8.918502 9.256064 20 C 7.357547 5.361035 5.284902 4.931625 5.474771 21 C 8.350026 6.404396 6.529786 6.143830 6.764961 22 C 9.225820 7.485381 7.597307 7.341605 7.879000 23 C 9.221993 7.678030 7.633458 7.540951 7.927155 24 C 8.330950 6.832297 6.601558 6.595639 6.864913 25 C 7.356164 5.632192 5.345043 5.233725 5.555873 26 C 3.298954 2.513350 1.523503 2.534425 2.996706 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364699 4.718062 3.806380 4.768735 4.660627 29 C 4.694484 5.077069 4.349244 5.121834 5.100189 30 C 4.385031 4.390930 3.847890 4.419905 4.641344 31 C 3.694944 3.108595 2.562015 3.122309 3.617984 32 H 3.127292 4.449468 5.211948 6.614540 7.613451 33 H 1.081274 2.862498 3.565365 4.867867 5.896553 34 H 4.319618 2.641008 1.922198 2.495931 3.092942 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120543 5.739808 5.874171 4.948421 5.670958 37 H 8.597271 6.555459 6.819593 6.309412 7.043492 38 H 10.066325 8.347869 8.559965 8.273912 8.859051 39 H 8.576070 7.290313 6.944112 7.072394 7.207139 40 H 6.800559 5.141300 4.625546 4.606925 4.781906 41 H 3.958454 3.814230 2.720999 3.861318 3.816825 42 H 5.527208 6.124726 5.433032 6.173280 6.065531 43 H 5.046048 5.072062 4.696866 5.094051 5.354548 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169095 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028174 2.501874 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303391 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552613 12.926354 9.551940 30 C 5.866607 8.207754 7.960500 12.739923 9.094976 31 C 4.524246 6.845505 6.606870 11.496178 7.764935 32 H 6.725867 7.877735 6.987801 8.813993 7.070907 33 H 5.727963 7.630199 7.210910 11.262540 8.065108 34 H 2.456058 4.205523 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740808 2.728040 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783465 6.917244 42 H 7.638275 10.049648 9.629615 13.945277 10.622946 43 H 6.510042 8.764532 8.659181 13.630703 9.868274 44 H 3.390479 5.145686 5.013296 9.889703 6.133424 45 H 2.544598 3.911649 3.527757 8.134147 4.477008 46 H 2.764362 4.799051 4.188164 8.566967 5.082369 47 H 2.690590 4.481884 4.391374 9.420239 5.574248 48 H 3.434104 5.704709 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038593 9.082114 9.040805 7.933337 6.720657 27 C 8.709882 9.620521 9.380323 8.159980 7.072483 28 C 10.092774 11.004223 10.740709 9.499049 8.435241 29 C 10.848344 11.859504 11.722821 10.536148 9.391059 30 C 10.325764 11.436393 11.462143 10.369944 9.136586 31 C 8.970657 10.104608 10.190679 9.150117 7.885580 32 H 7.840334 8.285837 8.018299 7.258204 6.753770 33 H 9.088065 10.046846 10.095846 9.184264 8.130645 34 H 5.124156 6.015096 5.859972 4.742196 3.554221 35 H 6.800225 8.070053 8.399888 7.542162 6.167026 36 H 2.929712 4.249394 5.271427 5.282830 4.286885 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061305 8.689752 7.417615 6.431408 42 H 11.926117 12.926455 12.761290 11.554255 10.430792 43 H 11.052178 12.215059 12.324291 11.278354 10.012403 44 H 7.098547 8.256935 8.569985 7.791046 6.554314 45 H 5.418170 6.521667 6.823484 6.103204 4.910197 46 H 6.438660 7.423644 7.301237 6.143048 4.914278 47 H 6.771796 7.924896 8.077505 7.111225 5.801507 48 H 7.828307 8.929709 8.929459 7.816211 6.535077 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645094 6.483813 7.257120 7.265015 33 H 3.118536 3.594326 4.004608 4.031080 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312987 9.599296 10.021857 9.202085 37 H 8.338117 9.150171 10.519375 11.160731 10.513827 38 H 10.060619 10.644254 12.029921 12.855615 12.386477 39 H 8.159296 8.201742 9.487578 10.617641 10.592959 40 H 5.900358 6.136334 7.477007 8.482185 8.319609 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320380 3.653672 4.738864 5.444910 5.226991 47 H 4.006636 4.726723 5.642015 5.964145 5.410571 48 H 2.663787 3.188631 3.929215 4.240286 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937920 4.899520 0.000000 35 H 2.823114 7.116704 4.801455 3.496261 0.000000 36 H 7.842284 8.677250 8.558994 5.246694 5.201356 37 H 9.136148 8.297835 9.273464 5.652408 6.812379 38 H 11.039074 9.039941 10.892920 7.038708 8.940025 39 H 9.449543 7.313957 9.450707 5.027436 8.081437 40 H 7.127315 6.394700 7.532570 2.767142 5.623240 41 H 3.368335 5.285887 4.134761 3.165038 4.518034 42 H 3.389608 8.044761 4.798042 6.928784 6.055452 43 H 2.134963 8.059007 4.132739 6.554556 4.565496 44 H 2.791908 5.150434 2.706496 3.631944 2.574910 45 H 4.098062 4.579261 3.799995 2.544910 3.017902 46 H 4.248064 7.374731 6.209548 2.666752 3.061480 47 H 4.429976 8.567316 6.828814 3.905823 2.517677 48 H 3.069205 7.874697 5.717750 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310177 0.000000 38 H 4.711483 2.459584 0.000000 39 H 6.297332 4.956762 4.300709 0.000000 40 H 4.757454 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816696 10.106692 7.357365 5.450537 42 H 11.084967 12.244076 13.927731 11.594690 9.501898 43 H 9.709100 11.156535 13.133659 11.554035 9.237545 44 H 6.037519 7.109303 9.066276 8.305756 6.107564 45 H 4.817794 5.517078 7.341625 6.676296 4.594733 46 H 5.810675 6.875701 8.450143 6.369294 4.032620 47 H 5.372558 6.960247 8.855919 7.529311 5.142407 48 H 6.701210 8.108446 9.920198 8.081954 5.695501 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550838 5.138577 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435255115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1364 253. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 2 cycles NFock= 2 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 -0.000000180 -0.000001161 -0.000000836 2 9 -0.000000048 -0.000000319 -0.000000257 3 9 0.000001031 0.000001376 0.000000598 4 8 0.000000247 0.000000390 0.000000152 5 7 -0.000000668 0.000000213 0.000000594 6 7 -0.000000868 0.000000498 0.000000775 7 7 -0.000000934 0.000000824 0.000001122 8 7 0.000000071 -0.000000359 -0.000000336 9 7 -0.000000299 0.000000132 0.000000164 10 6 -0.000001030 0.000000756 0.000001067 11 6 -0.000000871 0.000000566 0.000000786 12 6 -0.000000490 -0.000000091 0.000000157 13 6 0.000000115 0.000000073 0.000000000 14 6 0.000000326 -0.000000335 -0.000000443 15 6 0.000000877 -0.000000222 -0.000000611 16 6 0.000000209 -0.000000614 -0.000000462 17 6 -0.000000240 -0.000001124 -0.000000738 18 6 -0.000000130 -0.000000644 -0.000000623 19 6 -0.000000262 0.000000017 -0.000000008 20 6 -0.000000245 -0.000000475 -0.000000309 21 6 -0.000000349 -0.000000870 -0.000000187 22 6 -0.000000341 -0.000000689 -0.000000354 23 6 -0.000000298 -0.000000156 0.000000017 24 6 0.000000167 0.000000038 0.000000215 25 6 0.000000262 -0.000000114 -0.000000200 26 6 0.000000324 0.000000277 0.000000102 27 6 0.000000582 0.000000740 0.000000308 28 6 0.000000759 0.000000967 0.000000373 29 6 0.000000684 0.000000741 0.000000272 30 6 0.000000390 0.000000324 0.000000045 31 6 0.000000185 0.000000111 -0.000000010 32 1 -0.000001148 0.000000981 0.000001311 33 1 -0.000000745 0.000000459 0.000000689 34 1 0.000000169 0.000000193 0.000000079 35 1 0.000000184 -0.000000565 -0.000000535 36 1 -0.000000398 -0.000001404 -0.000000922 37 1 -0.000000678 -0.000001116 -0.000000591 38 1 -0.000000708 -0.000000827 -0.000000411 39 1 0.000000301 0.000000436 0.000000152 40 1 0.000000369 0.000000139 -0.000000117 41 1 0.000000663 0.000000905 0.000000406 42 1 0.000000814 0.000000933 0.000000347 43 1 0.000000307 0.000000140 -0.000000042 44 1 -0.000000602 -0.000000296 0.000000081 45 1 -0.000000622 -0.000000273 0.000000076 46 1 0.000001046 0.000000014 -0.000000463 47 1 0.000001028 -0.000000515 -0.000000882 48 1 0.000001043 -0.000000073 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 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 0.000000208 RMS 0.000000038 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 Trust test= 0.00D+00 RLast= 7.98D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.36951894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.005252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961298 7.972127 6.683884 2 9 0 -2.022714 10.800298 2.799962 3 9 0 2.363348 9.401659 -0.057883 4 8 0 1.083664 8.433641 4.451396 5 7 0 1.115814 11.188025 5.100698 6 7 0 2.092493 10.915188 5.989036 7 7 0 2.736843 12.567161 4.584379 8 7 0 -0.483746 7.382300 6.488687 9 7 0 3.757619 4.217069 11.984190 10 6 0 3.038585 11.766970 5.638116 11 6 0 1.518634 12.169506 4.271779 12 6 0 -0.113280 10.433298 5.104931 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348437 8.333697 4.370288 15 6 0 -1.349798 7.107175 3.450945 16 6 0 -1.467941 7.888970 5.800949 17 6 0 -2.181508 7.280184 8.044543 18 6 0 -0.860946 7.037297 7.767576 19 6 0 2.977501 4.699706 11.271017 20 6 0 0.126032 6.446916 8.681544 21 6 0 -0.110932 6.377366 10.061338 22 6 0 0.818092 5.803884 10.912873 23 6 0 2.015374 5.291678 10.394974 24 6 0 2.267404 5.364831 9.019370 25 6 0 1.329223 5.937629 8.175658 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172038 9.309949 1.960954 28 6 0 1.278439 9.746374 0.649442 29 6 0 0.303692 10.525242 0.045848 30 6 0 -0.815980 10.874537 0.793110 31 6 0 -0.919922 10.436973 2.102817 32 1 0 3.979993 11.816099 6.168295 33 1 0 0.898801 12.558092 3.475562 34 1 0 0.937433 8.020061 5.322182 35 1 0 -2.212723 8.960745 4.132447 36 1 0 -2.731555 7.071904 8.950869 37 1 0 -1.022467 6.791978 10.479759 38 1 0 0.628950 5.756662 11.979922 39 1 0 3.195462 4.970151 8.619786 40 1 0 1.519435 5.989380 7.109484 41 1 0 1.954069 8.706413 2.404506 42 1 0 0.422934 10.848261 -0.982151 43 1 0 -1.610939 11.481379 0.373719 44 1 0 -0.936738 11.089841 4.817267 45 1 0 -0.268730 10.108205 6.135431 46 1 0 -0.459647 6.501019 3.633315 47 1 0 -2.235867 6.493287 3.632628 48 1 0 -1.352910 7.413221 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895339 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428750 3.910765 5.599857 2.830063 0.000000 6 N 5.889417 5.207526 6.239340 3.088713 1.348142 7 N 7.615187 5.381387 5.631208 4.453838 2.190054 8 N 2.554263 5.259071 7.418984 2.777164 4.355301 9 N 9.345456 12.692565 13.184669 9.037284 10.146715 10 C 7.175866 5.882713 6.204437 4.042413 2.078711 11 C 6.595910 4.072115 5.207733 3.765388 1.346356 12 C 4.081870 3.015544 5.818299 2.420415 1.442326 13 C 4.030192 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000782 5.875933 2.435505 3.840993 15 C 3.714426 3.809954 5.600356 2.946549 5.045222 16 C 1.736837 4.217764 7.161907 2.937455 4.248518 17 C 1.714132 6.318390 9.529201 4.990241 5.899981 18 C 2.541609 6.339328 8.787723 4.090028 5.314919 19 C 8.186566 11.574893 12.281266 8.002257 9.145326 20 C 3.981021 7.626406 9.492822 4.770565 6.023308 21 C 4.698409 8.714633 10.847444 6.093174 7.018212 22 C 6.072019 9.942518 11.648574 6.981177 7.928366 23 C 6.761972 10.214464 11.237226 6.787204 7.975304 24 C 6.292202 9.307548 9.934874 5.628963 7.112787 25 C 4.977262 7.986185 8.992226 4.490045 6.088315 26 C 5.254878 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641596 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681718 29 C 7.825732 3.615655 2.348484 4.938827 5.162397 30 C 6.908515 2.342898 3.605784 4.790582 4.731323 31 C 5.588279 1.354314 4.064524 3.680152 3.700756 32 H 7.951318 6.957730 6.870834 4.772576 3.120538 33 H 6.798880 3.475849 4.959153 4.242348 2.136643 34 H 4.129967 4.780563 5.734732 0.975039 3.180703 35 H 2.836822 2.279381 6.220426 3.353466 4.120370 36 H 2.449981 7.227520 10.608648 6.054377 6.824113 37 H 4.422723 8.720459 11.371722 6.593330 7.268547 38 H 6.770981 10.804687 12.696570 8.003229 8.778409 39 H 7.117954 9.751427 9.779193 5.816436 7.441161 40 H 4.918271 7.366392 7.982918 3.637270 5.587847 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859642 4.504206 2.590779 5.982507 6.131605 43 H 7.345509 2.553446 4.506269 5.759951 5.464941 44 H 4.159716 2.309264 6.124346 3.357273 2.074355 45 H 3.480453 3.831554 6.766401 2.732967 2.038050 46 H 4.210509 4.649888 5.477951 2.605013 5.157841 47 H 3.467474 4.391938 6.575050 3.931239 5.952275 48 H 4.608104 3.475540 4.880063 3.343436 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400904 6.393854 0.000000 9 N 9.142172 11.203715 7.629445 0.000000 10 C 1.320518 1.357098 5.688200 9.888917 0.000000 11 C 2.202635 1.319046 5.642831 11.302017 2.083065 12 C 2.424727 3.598270 3.370551 10.047367 3.463701 13 C 3.299932 4.399369 2.972979 10.018955 4.284464 14 C 4.596134 5.887068 2.477996 10.049376 5.713205 15 C 5.726451 6.913520 3.170743 10.356384 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975404 8.007186 2.305106 7.757366 7.291879 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204558 10.327918 6.484383 1.161955 9.037672 20 C 5.575126 7.814122 2.460772 5.391485 6.785897 21 C 6.483098 8.741880 3.729976 4.830107 7.650633 22 C 7.210665 9.459036 4.874383 3.508065 8.265110 23 C 7.144376 9.338961 5.086786 2.591488 8.099634 24 C 6.326135 8.471309 4.247748 3.511162 7.281139 25 C 5.489990 7.670031 2.867020 4.833462 6.583484 26 C 4.052585 4.377410 4.430648 11.359814 4.677862 27 C 4.432774 4.465469 5.192091 11.536374 4.800258 28 C 5.526308 5.056433 6.541477 12.852862 5.662842 29 C 6.218791 5.539668 7.211679 13.937241 6.347833 30 C 5.954705 5.464545 6.689221 13.801448 6.255253 31 C 4.940247 4.905892 5.362568 12.578082 5.471472 32 H 2.099149 2.149025 6.299697 9.571799 1.081551 33 H 3.231344 2.146615 6.146476 12.253255 3.143435 34 H 3.187573 4.945538 1.946078 8.173038 4.307433 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842129 8.897610 3.348333 7.711063 8.143248 37 H 6.846198 9.068664 4.070302 5.634066 8.042649 38 H 8.040091 10.272301 5.833906 3.486966 9.063589 39 H 6.594001 8.614488 4.888417 3.493189 7.423727 40 H 5.084032 7.150205 2.517608 5.649187 6.152502 41 H 4.212685 4.502218 4.937282 10.732071 4.582513 42 H 7.168638 6.268577 8.285431 14.940510 7.177297 43 H 6.750391 6.149129 7.447539 14.710359 7.029474 44 H 3.252659 3.966348 4.092029 10.983477 4.115276 45 H 2.499606 4.181590 2.757096 9.226319 3.733250 46 H 5.616737 6.922439 2.988375 9.630103 6.632277 47 H 6.621222 7.907315 3.466604 10.528610 7.723572 48 H 6.082934 6.931982 4.178299 11.320472 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558299 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199324 4.781319 4.814832 3.912039 4.671489 18 C 6.650005 4.379670 4.270402 3.668769 4.344785 19 C 10.339996 8.969259 8.934647 8.918503 9.256076 20 C 7.357541 5.361033 5.284903 4.931626 5.474777 21 C 8.350052 6.404417 6.529800 6.143835 6.764961 22 C 9.225835 7.485394 7.597317 7.341609 7.879003 23 C 9.221973 7.678020 7.633455 7.540952 7.927166 24 C 8.330899 6.832265 6.601542 6.595638 6.864930 25 C 7.356116 5.632160 5.345025 5.233723 5.555889 26 C 3.298952 2.513351 1.523504 2.534425 2.996705 27 C 3.692846 3.577506 2.531399 3.620877 3.664962 28 C 4.364697 4.718064 3.806380 4.768734 4.660625 29 C 4.694484 5.077070 4.349244 5.121834 5.100187 30 C 4.385032 4.390931 3.847891 4.419906 4.641343 31 C 3.694945 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862499 3.565362 4.867866 5.896550 34 H 4.319610 2.641005 1.922197 2.495931 3.092946 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120563 5.739824 5.874177 4.948420 5.670949 37 H 8.597326 6.555502 6.819620 6.309421 7.043487 38 H 10.066358 8.347894 8.559981 8.273917 8.859050 39 H 8.575991 7.290265 6.944085 7.072390 7.207161 40 H 6.800479 5.141245 4.625512 4.606920 4.781931 41 H 3.958450 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065529 43 H 5.046050 5.072063 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725872 4.169095 46 H 6.037630 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539162 4.940818 3.761742 2.452863 2.422912 25 C 4.155851 3.760967 2.484480 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544728 7.379527 28 C 6.126220 8.528824 7.910998 11.881646 8.759516 29 C 6.573417 8.982524 8.552615 12.926351 9.551940 30 C 5.866610 8.207759 7.960502 12.739919 9.094977 31 C 4.524249 6.845511 6.606873 11.496174 7.764936 32 H 6.725865 7.877748 6.987799 8.813954 7.070895 33 H 5.727966 7.630216 7.210913 11.262518 8.065103 34 H 2.456059 4.205527 3.190602 7.111629 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181640 5.880388 4.631825 2.673887 3.406765 40 H 3.774271 4.029577 2.682802 4.594298 2.149950 41 H 4.890214 7.137727 6.282736 9.783462 6.917243 42 H 7.638276 10.049651 9.629617 13.945274 10.622947 43 H 6.510044 8.764538 8.659185 13.630699 9.868275 44 H 3.390484 5.145701 5.013300 9.889690 6.133422 45 H 2.544600 3.911666 3.527761 8.134133 4.477005 46 H 2.764363 4.799046 4.188168 8.566984 5.082378 47 H 2.690587 4.481870 4.391372 9.420251 5.574251 48 H 3.434103 5.704703 5.401275 10.236052 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038606 9.082124 9.040803 7.933322 6.720642 27 C 8.709895 9.620531 9.380321 8.159965 7.072468 28 C 10.092787 11.004234 10.740707 9.499035 8.435226 29 C 10.848357 11.859514 11.722819 10.536134 9.391045 30 C 10.325777 11.436403 11.462141 10.369931 9.136573 31 C 8.970671 10.104618 10.190677 9.150103 7.885566 32 H 7.840361 8.285853 8.018267 7.258130 6.753702 33 H 9.088090 10.046862 10.095829 9.184219 8.130602 34 H 5.124169 6.015106 5.859970 4.742180 3.554201 35 H 6.800229 8.070055 8.399887 7.542158 6.167023 36 H 2.929708 4.249392 5.271431 5.282838 4.286893 37 H 1.085299 2.133443 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061315 8.689750 7.417599 6.431392 42 H 11.926130 12.926465 12.761288 11.554242 10.430779 43 H 11.052191 12.215069 12.324289 11.278342 10.012391 44 H 7.098567 8.256947 8.569975 7.791016 6.554285 45 H 5.418192 6.521681 6.823473 6.103170 4.910162 46 H 6.438663 7.423651 7.301252 6.143071 4.914301 47 H 6.771787 7.924892 8.077515 7.111248 5.801530 48 H 7.828309 8.929714 8.929470 7.816228 6.535093 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645097 6.483818 7.257125 7.265019 33 H 3.118532 3.594319 4.004602 4.031076 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047801 4.094467 36 H 7.295130 8.312990 9.599299 10.021860 9.202091 37 H 8.338143 9.150195 10.519399 11.160756 10.513852 38 H 10.060636 10.644271 12.029938 12.855632 12.386493 39 H 8.159270 8.201715 9.487553 10.617617 10.592936 40 H 5.900328 6.136303 7.476979 8.482159 8.319585 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909793 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031721 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653666 4.738857 5.444904 5.226987 47 H 4.006636 4.726722 5.642014 5.964145 5.410572 48 H 2.663788 3.188633 3.929215 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937912 4.899512 0.000000 35 H 2.823116 7.116702 4.801456 3.496260 0.000000 36 H 7.842291 8.677268 8.559014 5.246698 5.201355 37 H 9.136173 8.297898 9.273517 5.652432 6.812387 38 H 11.039091 9.039981 10.892952 7.038724 8.940029 39 H 9.449519 7.313843 9.450637 5.027409 8.081430 40 H 7.127290 6.394593 7.532499 2.767099 5.623234 41 H 3.368335 5.285889 4.134753 3.165038 4.518033 42 H 3.389608 8.044766 4.798039 6.928784 6.055454 43 H 2.134963 8.059012 4.132740 6.554556 4.565499 44 H 2.791909 5.150434 2.706499 3.631942 2.574910 45 H 4.098062 4.579260 3.799997 2.544906 3.017899 46 H 4.248060 7.374727 6.209541 2.666758 3.061480 47 H 4.429977 8.567313 6.828812 3.905825 2.517679 48 H 3.069204 7.874699 5.717748 3.760578 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310160 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297342 4.956761 4.300709 0.000000 40 H 4.757465 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816719 10.106709 7.357337 5.450504 42 H 11.084970 12.244101 13.927748 11.594666 9.501873 43 H 9.709107 11.156560 13.133676 11.554012 9.237522 44 H 6.037537 7.109345 9.066300 8.305711 6.107515 45 H 4.817813 5.517125 7.341651 6.676245 4.594675 46 H 5.810668 6.875698 8.450146 6.369323 4.032653 47 H 5.372541 6.960227 8.855908 7.529344 5.142445 48 H 6.701201 8.108443 9.920200 8.081975 5.695523 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511427 0.000000 45 H 4.563515 7.189302 6.073258 1.774091 0.000000 46 H 3.492815 6.401561 6.062543 4.763050 4.394182 47 H 4.895077 6.879768 5.991001 4.921322 4.816772 48 H 3.550840 5.138576 4.553024 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435794124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1283 222. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000010 -0.000001121 -0.000000904 2 9 -0.000000035 -0.000000368 -0.000000211 3 9 0.000001060 0.000001378 0.000000577 4 8 0.000000289 0.000000279 0.000000163 5 7 -0.000000686 0.000000515 0.000000430 6 7 -0.000000744 0.000000286 0.000000701 7 7 -0.000001130 0.000000833 0.000001039 8 7 0.000000119 -0.000000431 -0.000000319 9 7 -0.000000084 0.000000063 0.000000272 10 6 -0.000001077 0.000000818 0.000001209 11 6 -0.000000733 0.000000458 0.000000848 12 6 -0.000000529 -0.000000155 0.000000190 13 6 0.000000144 0.000000157 -0.000000002 14 6 0.000000204 -0.000000455 -0.000000380 15 6 0.000000975 -0.000000180 -0.000000558 16 6 -0.000000033 -0.000000486 -0.000000667 17 6 -0.000000248 -0.000001111 -0.000000787 18 6 0.000000010 -0.000000757 -0.000000253 19 6 -0.000000312 -0.000000097 0.000000161 20 6 0.000000087 -0.000000609 -0.000000344 21 6 -0.000000614 -0.000000597 -0.000000855 22 6 -0.000000566 -0.000000575 -0.000000136 23 6 0.000000028 -0.000000235 -0.000000214 24 6 -0.000000008 0.000000168 -0.000000299 25 6 -0.000000081 -0.000000062 0.000000030 26 6 0.000000276 0.000000337 0.000000096 27 6 0.000000602 0.000000746 0.000000281 28 6 0.000000727 0.000000927 0.000000513 29 6 0.000000638 0.000000784 0.000000261 30 6 0.000000411 0.000000288 0.000000072 31 6 0.000000248 0.000000091 0.000000013 32 1 -0.000001138 0.000001002 0.000001320 33 1 -0.000000723 0.000000417 0.000000724 34 1 0.000000193 0.000000226 0.000000053 35 1 0.000000163 -0.000000589 -0.000000544 36 1 -0.000000341 -0.000001429 -0.000000924 37 1 -0.000000646 -0.000001097 -0.000000524 38 1 -0.000000710 -0.000000831 -0.000000144 39 1 0.000000323 0.000000382 0.000000210 40 1 0.000000352 0.000000109 0.000000004 41 1 0.000000654 0.000000930 0.000000390 42 1 0.000000814 0.000000929 0.000000348 43 1 0.000000317 0.000000124 -0.000000036 44 1 -0.000000616 -0.000000265 0.000000014 45 1 -0.000000644 -0.000000261 0.000000113 46 1 0.000000989 0.000000031 -0.000000489 47 1 0.000001034 -0.000000500 -0.000000894 48 1 0.000001053 -0.000000067 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000061 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= -3.64D-12 DEPred=-1.01D-11 R= 3.62D-01 Trust test= 3.62D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.01708747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635434D-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 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 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2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 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-0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 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 0.000038 0.000004 NO Predicted change in Energy=-1.946985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972149 6.683889 2 9 0 -2.022718 10.800280 2.799957 3 9 0 2.363364 9.401680 -0.057873 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115798 11.188038 5.100697 6 7 0 2.092483 10.915208 5.989031 7 7 0 2.736807 12.567198 4.584382 8 7 0 -0.483742 7.382289 6.488683 9 7 0 3.757604 4.217028 11.984182 10 6 0 3.038562 11.767005 5.638114 11 6 0 1.518604 12.169527 4.271782 12 6 0 -0.113289 10.433298 5.104930 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348429 8.333688 4.370284 15 6 0 -1.349775 7.107163 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181497 7.280207 8.044549 18 6 0 -0.860939 7.037301 7.767576 19 6 0 2.977488 4.699672 11.271011 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110903 6.377421 10.061345 22 6 0 0.818117 5.803928 10.912879 23 6 0 2.015366 5.291655 10.394971 24 6 0 2.267369 5.364752 9.019359 25 6 0 1.329194 5.937560 8.175648 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172049 9.309959 1.960959 28 6 0 1.278451 9.746385 0.649448 29 6 0 0.303699 10.525245 0.045850 30 6 0 -0.815979 10.874529 0.793109 31 6 0 -0.919921 10.436965 2.102816 32 1 0 3.979970 11.816144 6.168292 33 1 0 0.898764 12.558109 3.475568 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960728 4.132437 36 1 0 -2.731540 7.071936 8.950880 37 1 0 -1.022411 6.792086 10.479770 38 1 0 0.628997 5.756750 11.979934 39 1 0 3.195403 4.970020 8.619767 40 1 0 1.519384 5.989270 7.109468 41 1 0 1.954084 8.706430 2.404514 42 1 0 0.422940 10.848264 -0.982148 43 1 0 -1.610942 11.481364 0.373715 44 1 0 -0.936753 11.089832 4.817264 45 1 0 -0.268737 10.108206 6.135431 46 1 0 -0.459623 6.501012 3.633324 47 1 0 -2.235843 6.493271 3.632622 48 1 0 -1.352879 7.413207 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895320 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428724 3.910760 5.599852 2.830067 0.000000 6 N 5.889397 5.207522 6.239327 3.088713 1.348142 7 N 7.615160 5.381381 5.631207 4.453850 2.190053 8 N 2.554263 5.259069 7.418986 2.777167 4.355313 9 N 9.345454 12.692570 13.184674 9.037289 10.146748 10 C 7.175844 5.882708 6.204428 4.042419 2.078711 11 C 6.595881 4.072109 5.207736 3.765398 1.346356 12 C 4.081844 3.015543 5.818297 2.420416 1.442326 13 C 4.030182 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000778 5.875934 2.435505 3.840994 15 C 3.714443 3.809954 5.600359 2.946546 5.045222 16 C 1.736837 4.217757 7.161908 2.937455 4.248517 17 C 1.714133 6.318376 9.529201 4.990237 5.899963 18 C 2.541608 6.339321 8.787724 4.090026 5.314918 19 C 8.186564 11.574897 12.281272 8.002262 9.145357 20 C 3.981020 7.626402 9.492824 4.770565 6.023318 21 C 4.698409 8.714613 10.847429 6.093155 7.018181 22 C 6.072019 9.942504 11.648563 6.981163 7.928348 23 C 6.761970 10.214466 11.237231 6.787208 7.975330 24 C 6.292198 9.307565 9.934895 5.628987 7.112853 25 C 4.977259 7.986201 8.992247 4.490072 6.088380 26 C 5.254869 2.374471 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078369 1.340210 4.026917 4.681713 29 C 7.825725 3.615655 2.348484 4.938827 5.162391 30 C 6.908505 2.342898 3.605784 4.790581 4.731317 31 C 5.588266 1.354314 4.064524 3.680152 3.700751 32 H 7.951299 6.957724 6.870821 4.772582 3.120538 33 H 6.798848 3.475841 4.959164 4.242360 2.136643 34 H 4.129962 4.780562 5.734732 0.975039 3.180712 35 H 2.836820 2.279376 6.220424 3.353466 4.120371 36 H 2.449983 7.227506 10.608647 6.054371 6.824091 37 H 4.422725 8.720422 11.371692 6.593295 7.268477 38 H 6.770982 10.804664 12.696548 8.003206 8.778369 39 H 7.117950 9.751457 9.779230 5.816477 7.441261 40 H 4.918264 7.366423 7.982958 3.637327 5.587954 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859636 4.504206 2.590779 5.982507 6.131599 43 H 7.345496 2.553446 4.506269 5.759951 5.464935 44 H 4.159684 2.309262 6.124345 3.357273 2.074354 45 H 3.480426 3.831554 6.766399 2.732967 2.038050 46 H 4.210523 4.649890 5.477962 2.605012 5.157843 47 H 3.467503 4.391933 6.575052 3.931238 5.952275 48 H 4.608121 3.475543 4.880061 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400920 6.393870 0.000000 9 N 9.142215 11.203768 7.629444 0.000000 10 C 1.320517 1.357098 5.688218 9.888972 0.000000 11 C 2.202635 1.319045 5.642844 11.302057 2.083065 12 C 2.424727 3.598270 3.370557 10.047385 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284464 14 C 4.596135 5.887071 2.477994 10.049374 5.713208 15 C 5.726449 6.913524 3.170734 10.356367 6.764268 16 C 4.676546 6.406694 1.303203 8.889420 5.947622 17 C 5.975390 8.007168 2.305106 7.757364 7.291865 18 C 5.188842 7.325044 1.377267 6.860368 6.489285 19 C 8.204598 10.327967 6.484382 1.161955 9.037724 20 C 5.575141 7.814138 2.460772 5.391484 6.785916 21 C 6.483067 8.741848 3.729971 4.830109 7.650602 22 C 7.210649 9.459020 4.874379 3.508066 8.265095 23 C 7.144410 9.339001 5.086785 2.591488 8.099677 24 C 6.326218 8.471400 4.247751 3.511161 7.281236 25 C 5.490071 7.670115 2.867024 4.833461 6.583574 26 C 4.052577 4.377409 4.430649 11.359819 4.677858 27 C 4.432763 4.465470 5.192093 11.536379 4.800251 28 C 5.526295 5.056431 6.541477 12.852867 5.662833 29 C 6.218779 5.539662 7.211679 13.937246 6.347823 30 C 5.954696 5.464537 6.689221 13.801453 6.255243 31 C 4.940239 4.905887 5.362567 12.578087 5.471465 32 H 2.099149 2.149025 6.299717 9.571865 1.081551 33 H 3.231344 2.146615 6.146486 12.253290 3.143435 34 H 3.187580 4.945554 1.946081 8.173042 4.307446 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842112 8.897586 3.348333 7.711058 8.143229 37 H 6.846125 9.068585 4.070293 5.634069 8.042571 38 H 8.040049 10.272256 5.833901 3.486968 9.063544 39 H 6.594124 8.614625 4.888422 3.493187 7.423871 40 H 5.084160 7.150337 2.517616 5.649187 6.152642 41 H 4.212674 4.502223 4.937285 10.732076 4.582509 42 H 7.168626 6.268570 8.285431 14.940516 7.177286 43 H 6.750382 6.149120 7.447538 14.710364 7.029464 44 H 3.252661 3.966344 4.092033 10.983494 4.115274 45 H 2.499609 4.181590 2.757106 9.226337 3.733251 46 H 5.616736 6.922448 2.988361 9.630079 6.632282 47 H 6.621223 7.907318 3.466597 10.528592 7.723575 48 H 6.082927 6.931981 4.178290 11.320452 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199304 4.781300 4.814824 3.912039 4.671499 18 C 6.650004 4.379664 4.270399 3.668768 4.344783 19 C 10.340034 8.969276 8.934654 8.918501 9.256060 20 C 7.357552 5.361036 5.284903 4.931625 5.474769 21 C 8.350020 6.404388 6.529781 6.143828 6.764961 22 C 9.225817 7.485375 7.597304 7.341604 7.878999 23 C 9.222003 7.678033 7.633459 7.540950 7.927151 24 C 8.330973 6.832308 6.601565 6.595640 6.864907 25 C 7.356185 5.632204 5.345050 5.233726 5.555867 26 C 3.298953 2.513350 1.523503 2.534425 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660627 29 C 4.694482 5.077068 4.349244 5.121833 5.100189 30 C 4.385027 4.390929 3.847890 4.419905 4.641344 31 C 3.694941 3.108595 2.562015 3.122308 3.617984 32 H 3.127292 4.449468 5.211947 6.614542 7.613451 33 H 1.081274 2.862498 3.565367 4.867867 5.896553 34 H 4.319623 2.641009 1.922198 2.495931 3.092940 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120537 5.739802 5.874169 4.948421 5.670961 37 H 8.597252 6.555442 6.819584 6.309409 7.043494 38 H 10.066316 8.347859 8.559959 8.273910 8.859051 39 H 8.576103 7.290331 6.944123 7.072395 7.207131 40 H 6.800592 5.141320 4.625559 4.606927 4.781897 41 H 3.958457 3.814230 2.720999 3.861319 3.816825 42 H 5.527205 6.124725 5.433032 6.173279 6.065532 43 H 5.046043 5.072061 4.696865 5.094050 5.354549 44 H 2.737164 1.091734 2.187177 2.822339 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761740 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860922 6.241451 5.756232 10.303393 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528821 7.910997 11.881651 8.759517 29 C 6.573415 8.982519 8.552613 12.926356 9.551940 30 C 5.866606 8.207751 7.960498 12.739925 9.094975 31 C 4.524245 6.845502 6.606868 11.496179 7.764934 32 H 6.725870 7.877737 6.987807 8.814016 7.070918 33 H 5.727961 7.630193 7.210909 11.262551 8.065111 34 H 2.456059 4.205523 3.190600 7.111634 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582953 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774274 4.029567 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282737 9.783468 6.917245 42 H 7.638274 10.049647 9.629614 13.945279 10.622946 43 H 6.510040 8.764528 8.659179 13.630704 9.868273 44 H 3.390476 5.145678 5.013292 9.889706 6.133423 45 H 2.544598 3.911644 3.527755 8.134150 4.477008 46 H 2.764362 4.799052 4.188162 8.566961 5.082366 47 H 2.690591 4.481889 4.391376 9.420234 5.574247 48 H 3.434104 5.704712 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082111 9.040806 7.933343 6.720664 27 C 8.709878 9.620519 9.380325 8.159987 7.072490 28 C 10.092770 11.004221 10.740711 9.499056 8.435248 29 C 10.848339 11.859501 11.722822 10.536154 9.391065 30 C 10.325759 11.436389 11.462144 10.369950 9.136591 31 C 8.970652 10.104604 10.190680 9.150122 7.885585 32 H 7.840332 8.285840 8.018319 7.258239 6.753801 33 H 9.088057 10.046843 10.095855 9.184284 8.130663 34 H 5.124152 6.015094 5.859974 4.742202 3.554229 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061303 8.689755 7.417623 6.431416 42 H 11.926113 12.926452 12.761292 11.554262 10.430798 43 H 11.052173 12.215055 12.324292 11.278359 10.012408 44 H 7.098537 8.256928 8.569987 7.791055 6.554324 45 H 5.418161 6.521661 6.823487 6.103214 4.910209 46 H 6.438659 7.423642 7.301231 6.143040 4.914270 47 H 6.771799 7.924898 8.077501 7.111217 5.801499 48 H 7.828306 8.929708 8.929455 7.816205 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654288 5.645089 6.483806 7.257112 7.265009 33 H 3.118538 3.594330 4.004611 4.031080 3.601440 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094463 36 H 7.295123 8.312987 9.599296 10.021855 9.202082 37 H 8.338108 9.150162 10.519366 11.160722 10.513817 38 H 10.060614 10.644249 12.029916 12.855610 12.386470 39 H 8.159306 8.201753 9.487589 10.617652 10.592969 40 H 5.900369 6.136347 7.477019 8.482196 8.319619 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711454 6.130628 5.424678 46 H 3.320382 3.653675 4.738867 5.444913 5.226994 47 H 4.006636 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188630 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937925 4.899525 0.000000 35 H 2.823113 7.116705 4.801453 3.496262 0.000000 36 H 7.842281 8.677251 8.558986 5.246693 5.201356 37 H 9.136138 8.297820 9.273444 5.652400 6.812376 38 H 11.039068 9.039936 10.892910 7.038703 8.940023 39 H 9.449552 7.314006 9.450737 5.027446 8.081439 40 H 7.127325 6.394744 7.532599 2.767158 5.623243 41 H 3.368335 5.285883 4.134766 3.165039 4.518034 42 H 3.389608 8.044752 4.798043 6.928784 6.055450 43 H 2.134963 8.059001 4.132735 6.554556 4.565494 44 H 2.791908 5.150434 2.706493 3.631944 2.574910 45 H 4.098062 4.579262 3.799994 2.544910 3.017906 46 H 4.248066 7.374732 6.209552 2.666750 3.061480 47 H 4.429975 8.567317 6.828813 3.905822 2.517676 48 H 3.069205 7.874694 5.717750 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310182 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816689 10.106687 7.357378 5.450552 42 H 11.084965 12.244067 13.927725 11.594701 9.501908 43 H 9.709097 11.156525 13.133653 11.554044 9.237554 44 H 6.037511 7.109285 9.066265 8.305772 6.107581 45 H 4.817789 5.517060 7.341614 6.676312 4.594753 46 H 5.810677 6.875702 8.450142 6.369282 4.032607 47 H 5.372564 6.960255 8.855924 7.529299 5.142393 48 H 6.701213 8.108447 9.920197 8.081945 5.695493 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511425 0.000000 45 H 4.563514 7.189300 6.073257 1.774091 0.000000 46 H 3.492825 6.401571 6.062549 4.763049 4.394181 47 H 4.895080 6.879767 5.990997 4.921319 4.816774 48 H 3.550836 5.138576 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435391481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000014 0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3146 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2412 2236. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000185 -0.000001208 -0.000000792 2 9 -0.000000119 -0.000000265 -0.000000245 3 9 0.000000989 0.000001389 0.000000629 4 8 0.000000243 0.000000457 0.000000167 5 7 -0.000000733 -0.000000008 0.000000643 6 7 -0.000000988 0.000000660 0.000000825 7 7 -0.000000873 0.000000796 0.000001246 8 7 0.000000124 -0.000000351 -0.000000438 9 7 -0.000000361 0.000000103 0.000000170 10 6 -0.000000874 0.000000789 0.000000916 11 6 -0.000000880 0.000000615 0.000000793 12 6 -0.000000389 0.000000030 0.000000139 13 6 0.000000014 -0.000000122 0.000000003 14 6 0.000000411 -0.000000248 -0.000000433 15 6 0.000000783 -0.000000251 -0.000000611 16 6 0.000000170 -0.000000659 -0.000000408 17 6 -0.000000279 -0.000001086 -0.000000759 18 6 -0.000000170 -0.000000656 -0.000000596 19 6 -0.000000162 0.000000088 -0.000000027 20 6 -0.000000249 -0.000000466 -0.000000368 21 6 -0.000000359 -0.000000896 -0.000000130 22 6 -0.000000452 -0.000000641 -0.000000332 23 6 -0.000000261 -0.000000236 0.000000074 24 6 0.000000190 0.000000013 0.000000208 25 6 0.000000251 -0.000000057 -0.000000237 26 6 0.000000338 0.000000288 0.000000060 27 6 0.000000559 0.000000738 0.000000345 28 6 0.000000817 0.000000982 0.000000261 29 6 0.000000694 0.000000721 0.000000298 30 6 0.000000360 0.000000333 0.000000079 31 6 0.000000243 0.000000093 -0.000000130 32 1 -0.000001170 0.000000966 0.000001311 33 1 -0.000000755 0.000000477 0.000000670 34 1 0.000000179 0.000000182 0.000000080 35 1 0.000000224 -0.000000563 -0.000000515 36 1 -0.000000421 -0.000001370 -0.000000928 37 1 -0.000000652 -0.000001138 -0.000000567 38 1 -0.000000697 -0.000000835 -0.000000425 39 1 0.000000328 0.000000431 0.000000149 40 1 0.000000396 0.000000127 -0.000000130 41 1 0.000000666 0.000000896 0.000000424 42 1 0.000000822 0.000000933 0.000000345 43 1 0.000000308 0.000000143 -0.000000043 44 1 -0.000000625 -0.000000308 0.000000109 45 1 -0.000000627 -0.000000298 0.000000064 46 1 0.000001076 0.000000009 -0.000000455 47 1 0.000001054 -0.000000513 -0.000000888 48 1 0.000001041 -0.000000086 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000589 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 0.000000055 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -8.64D-12 DEPred=-1.95D-11 R= 4.44D-01 Trust test= 4.44D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.18109360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14375 D1 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00001 -0.00001 3.11795 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 -0.00001 -0.00001 -3.11005 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97791 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 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D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.315120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961298 7.972128 6.683885 2 9 0 -2.022714 10.800298 2.799960 3 9 0 2.363348 9.401657 -0.057882 4 8 0 1.083662 8.433641 4.451396 5 7 0 1.115815 11.188024 5.100699 6 7 0 2.092492 10.915187 5.989039 7 7 0 2.736846 12.567158 4.584380 8 7 0 -0.483747 7.382301 6.488687 9 7 0 3.757621 4.217070 11.984189 10 6 0 3.038586 11.766967 5.638118 11 6 0 1.518637 12.169504 4.271779 12 6 0 -0.113280 10.433298 5.104930 13 6 0 -0.057448 9.194437 4.170706 14 6 0 -1.348439 8.333698 4.370288 15 6 0 -1.349801 7.107176 3.450946 16 6 0 -1.467942 7.888971 5.800949 17 6 0 -2.181508 7.280185 8.044543 18 6 0 -0.860946 7.037297 7.767576 19 6 0 2.977503 4.699708 11.271015 20 6 0 0.126032 6.446916 8.681544 21 6 0 -0.110935 6.377361 10.061337 22 6 0 0.818091 5.803879 10.912872 23 6 0 2.015376 5.291679 10.394974 24 6 0 2.267407 5.364838 9.019370 25 6 0 1.329226 5.937636 8.175659 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172037 9.309947 1.960954 28 6 0 1.278439 9.746373 0.649442 29 6 0 0.303693 10.525241 0.045847 30 6 0 -0.815980 10.874536 0.793109 31 6 0 -0.919922 10.436973 2.102816 32 1 0 3.979993 11.816095 6.168299 33 1 0 0.898806 12.558090 3.475561 34 1 0 0.937432 8.020062 5.322183 35 1 0 -2.212724 8.960746 4.132448 36 1 0 -2.731555 7.071906 8.950870 37 1 0 -1.022472 6.791967 10.479758 38 1 0 0.628947 5.756652 11.979920 39 1 0 3.195468 4.970163 8.619786 40 1 0 1.519440 5.989392 7.109485 41 1 0 1.954068 8.706411 2.404506 42 1 0 0.422935 10.848259 -0.982152 43 1 0 -1.610938 11.481378 0.373717 44 1 0 -0.936738 11.089842 4.817265 45 1 0 -0.268732 10.108207 6.135430 46 1 0 -0.459649 6.501020 3.633314 47 1 0 -2.235870 6.493287 3.632630 48 1 0 -1.352914 7.413222 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895341 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240034 4.786256 0.000000 5 N 5.428750 3.910767 5.599857 2.830063 0.000000 6 N 5.889415 5.207528 6.239342 3.088714 1.348142 7 N 7.615187 5.381390 5.631208 4.453837 2.190054 8 N 2.554263 5.259071 7.418983 2.777164 4.355300 9 N 9.345457 12.692566 13.184666 9.037283 10.146713 10 C 7.175865 5.882716 6.204439 4.042413 2.078711 11 C 6.595911 4.072118 5.207733 3.765387 1.346356 12 C 4.081871 3.015545 5.818299 2.420415 1.442326 13 C 4.030193 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000782 5.875933 2.435505 3.840992 15 C 3.714426 3.809954 5.600357 2.946549 5.045223 16 C 1.736837 4.217765 7.161907 2.937455 4.248518 17 C 1.714132 6.318391 9.529201 4.990241 5.899981 18 C 2.541609 6.339329 8.787723 4.090028 5.314918 19 C 8.186566 11.574893 12.281264 8.002255 9.145323 20 C 3.981021 7.626407 9.492821 4.770564 6.023307 21 C 4.698408 8.714636 10.847444 6.093176 7.018214 22 C 6.072019 9.942521 11.648574 6.981178 7.928368 23 C 6.761972 10.214465 11.237224 6.787203 7.975302 24 C 6.292202 9.307547 9.934869 5.628960 7.112780 25 C 4.977263 7.986183 8.992222 4.490042 6.088309 26 C 5.254878 2.374472 3.622399 2.352801 3.023928 27 C 6.417188 3.623743 2.345918 2.641595 3.659007 28 C 7.585369 4.078370 1.340210 4.026916 4.681719 29 C 7.825733 3.615655 2.348484 4.938826 5.162398 30 C 6.908516 2.342898 3.605784 4.790581 4.731325 31 C 5.588280 1.354314 4.064524 3.680152 3.700757 32 H 7.951317 6.957732 6.870836 4.772576 3.120538 33 H 6.798882 3.475852 4.959150 4.242346 2.136643 34 H 4.129967 4.780563 5.734731 0.975039 3.180702 35 H 2.836822 2.279382 6.220426 3.353466 4.120370 36 H 2.449981 7.227521 10.608648 6.054377 6.824113 37 H 4.422724 8.720465 11.371725 6.593333 7.268554 38 H 6.770981 10.804691 12.696570 8.003231 8.778413 39 H 7.117954 9.751424 9.779186 5.816431 7.441151 40 H 4.918271 7.366388 7.982912 3.637264 5.587836 41 H 6.558436 4.511712 2.591184 2.240930 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131606 43 H 7.345511 2.553445 4.506269 5.759951 5.464942 44 H 4.159719 2.309264 6.124345 3.357273 2.074355 45 H 3.480453 3.831554 6.766401 2.732968 2.038050 46 H 4.210509 4.649887 5.477951 2.605013 5.157841 47 H 3.467473 4.391938 6.575051 3.931240 5.952275 48 H 4.608104 3.475538 4.880065 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400902 6.393852 0.000000 9 N 9.142169 11.203710 7.629445 0.000000 10 C 1.320518 1.357098 5.688197 9.888911 0.000000 11 C 2.202635 1.319046 5.642830 11.302014 2.083065 12 C 2.424727 3.598270 3.370551 10.047367 3.463701 13 C 3.299933 4.399369 2.972979 10.018954 4.284464 14 C 4.596134 5.887068 2.477996 10.049376 5.713205 15 C 5.726452 6.913520 3.170743 10.356385 6.764268 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975401 8.007185 2.305106 7.757366 7.291877 18 C 5.188837 7.325039 1.377267 6.860369 6.489277 19 C 8.204554 10.327912 6.484383 1.161955 9.037666 20 C 5.575123 7.814119 2.460772 5.391485 6.785893 21 C 6.483099 8.741882 3.729977 4.830107 7.650634 22 C 7.210666 9.459036 4.874383 3.508065 8.265110 23 C 7.144372 9.338956 5.086786 2.591488 8.099629 24 C 6.326127 8.471299 4.247748 3.511162 7.281129 25 C 5.489982 7.670022 2.867019 4.833462 6.583474 26 C 4.052587 4.377411 4.430648 11.359813 4.677864 27 C 4.432776 4.465469 5.192091 11.536372 4.800259 28 C 5.526310 5.056433 6.541476 12.852860 5.662844 29 C 6.218793 5.539670 7.211679 13.937239 6.347836 30 C 5.954708 5.464547 6.689222 13.801447 6.255255 31 C 4.940249 4.905895 5.362568 12.578081 5.471474 32 H 2.099149 2.149025 6.299694 9.571792 1.081551 33 H 3.231344 2.146615 6.146476 12.253252 3.143435 34 H 3.187572 4.945536 1.946078 8.173037 4.307432 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842126 8.897609 3.348333 7.711064 8.143246 37 H 6.846204 9.068670 4.070303 5.634065 8.042655 38 H 8.040094 10.272305 5.833906 3.486966 9.063592 39 H 6.593989 8.614473 4.888416 3.493190 7.423712 40 H 5.084019 7.150191 2.517606 5.649187 6.152487 41 H 4.212686 4.502217 4.937281 10.732069 4.582513 42 H 7.168640 6.268579 8.285431 14.940508 7.177300 43 H 6.750393 6.149132 7.447540 14.710358 7.029477 44 H 3.252659 3.966348 4.092030 10.983478 4.115276 45 H 2.499606 4.181590 2.757097 9.226320 3.733250 46 H 5.616738 6.922438 2.988376 9.630104 6.632277 47 H 6.621222 7.907315 3.466604 10.528610 7.723572 48 H 6.082936 6.931983 4.178300 11.320473 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876127 3.915065 2.558299 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199324 4.781320 4.814832 3.912039 4.671489 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.339992 8.969259 8.934646 8.918503 9.256076 20 C 7.357539 5.361034 5.284902 4.931626 5.474777 21 C 8.350054 6.404421 6.529802 6.143835 6.764961 22 C 9.225837 7.485397 7.597319 7.341610 7.879002 23 C 9.221970 7.678020 7.633454 7.540952 7.927166 24 C 8.330891 6.832262 6.601539 6.595637 6.864931 25 C 7.356108 5.632156 5.345022 5.233722 5.555890 26 C 3.298953 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768735 4.660625 29 C 4.694485 5.077070 4.349244 5.121835 5.100187 30 C 4.385034 4.390931 3.847891 4.419907 4.641343 31 C 3.694947 3.108597 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211947 6.614538 7.613451 33 H 1.081274 2.862499 3.565362 4.867867 5.896550 34 H 4.319608 2.641005 1.922197 2.495932 3.092947 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120563 5.739824 5.874177 4.948420 5.670949 37 H 8.597333 6.555509 6.819624 6.309422 7.043486 38 H 10.066363 8.347899 8.559984 8.273918 8.859049 39 H 8.575979 7.290259 6.944081 7.072389 7.207163 40 H 6.800467 5.141237 4.625506 4.606918 4.781934 41 H 3.958449 3.814231 2.720998 3.861317 3.816823 42 H 5.527209 6.124727 5.433033 6.173281 6.065530 43 H 5.046052 5.072063 4.696867 5.094053 5.354547 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037629 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238384 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484480 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544727 7.379526 28 C 6.126220 8.528824 7.910998 11.881644 8.759516 29 C 6.573417 8.982525 8.552616 12.926349 9.551940 30 C 5.866610 8.207760 7.960503 12.739918 9.094977 31 C 4.524249 6.845512 6.606874 11.496174 7.764936 32 H 6.725864 7.877745 6.987795 8.813947 7.070890 33 H 5.727966 7.630217 7.210913 11.262515 8.065102 34 H 2.456059 4.205526 3.190601 7.111628 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603313 2.937508 37 H 4.826294 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880389 4.631825 2.673887 3.406765 40 H 3.774270 4.029578 2.682802 4.594298 2.149950 41 H 4.890213 7.137726 6.282736 9.783459 6.917242 42 H 7.638276 10.049652 9.629617 13.945272 10.622946 43 H 6.510045 8.764539 8.659185 13.630699 9.868275 44 H 3.390485 5.145704 5.013302 9.889691 6.133424 45 H 2.544600 3.911666 3.527762 8.134134 4.477006 46 H 2.764363 4.799046 4.188169 8.566984 5.082379 47 H 2.690586 4.481869 4.391372 9.420250 5.574251 48 H 3.434103 5.704702 5.401275 10.236053 6.523411 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038608 9.082125 9.040802 7.933319 6.720639 27 C 8.709896 9.620532 9.380319 8.159961 7.072464 28 C 10.092788 11.004234 10.740705 9.499031 8.435223 29 C 10.848358 11.859515 11.722817 10.536131 9.391042 30 C 10.325779 11.436404 11.462140 10.369928 9.136570 31 C 8.970673 10.104620 10.190677 9.150101 7.885564 32 H 7.840361 8.285852 8.018261 7.258118 6.753691 33 H 9.088093 10.046864 10.095827 9.184212 8.130596 34 H 5.124171 6.015107 5.859969 4.742177 3.554198 35 H 6.800230 8.070056 8.399887 7.542157 6.167022 36 H 2.929707 4.249391 5.271432 5.282839 4.286894 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265336 9.061315 8.689748 7.417595 6.431388 42 H 11.926131 12.926466 12.761287 11.554238 10.430775 43 H 11.052194 12.215071 12.324289 11.278339 10.012389 44 H 7.098572 8.256952 8.569977 7.791014 6.554283 45 H 5.418197 6.521685 6.823474 6.103167 4.910159 46 H 6.438663 7.423651 7.301253 6.143073 4.914303 47 H 6.771785 7.924890 8.077515 7.111250 5.801531 48 H 7.828308 8.929714 8.929471 7.816229 6.535094 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654295 5.645099 6.483820 7.257128 7.265022 33 H 3.118532 3.594317 4.004600 4.031076 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047802 4.094468 36 H 7.295130 8.312990 9.599299 10.021861 9.202092 37 H 8.338147 9.150198 10.519402 11.160759 10.513856 38 H 10.060639 10.644273 12.029939 12.855634 12.386496 39 H 8.159266 8.201709 9.487547 10.617611 10.592931 40 H 5.900323 6.136297 7.476973 8.482154 8.319580 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907409 4.962245 4.031721 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653665 4.738856 5.444903 5.226986 47 H 4.006636 4.726722 5.642015 5.964146 5.410573 48 H 2.663788 3.188634 3.929217 4.240286 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433458 4.937911 4.899510 0.000000 35 H 2.823117 7.116702 4.801458 3.496260 0.000000 36 H 7.842292 8.677264 8.559016 5.246698 5.201355 37 H 9.136178 8.297903 9.273524 5.652435 6.812389 38 H 11.039094 9.039984 10.892957 7.038725 8.940030 39 H 9.449515 7.313826 9.450626 5.027404 8.081429 40 H 7.127285 6.394577 7.532488 2.767092 5.623232 41 H 3.368335 5.285891 4.134750 3.165037 4.518034 42 H 3.389608 8.044770 4.798039 6.928784 6.055455 43 H 2.134963 8.059015 4.132742 6.554556 4.565500 44 H 2.791909 5.150434 2.706500 3.631942 2.574910 45 H 4.098062 4.579260 3.799997 2.544907 3.017898 46 H 4.248059 7.374727 6.209540 2.666759 3.061480 47 H 4.429978 8.567313 6.828813 3.905825 2.517679 48 H 3.069203 7.874701 5.717748 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310158 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297344 4.956761 4.300709 0.000000 40 H 4.757467 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816722 10.106710 7.357331 5.450497 42 H 11.084971 12.244104 13.927750 11.594661 9.501868 43 H 9.709108 11.156565 13.133679 11.554008 9.237518 44 H 6.037539 7.109353 9.066306 8.305706 6.107509 45 H 4.817813 5.517133 7.341656 6.676241 4.594668 46 H 5.810669 6.875697 8.450145 6.369325 4.032657 47 H 5.372540 6.960224 8.855906 7.529347 5.142449 48 H 6.701200 8.108443 9.920199 8.081977 5.695525 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511426 0.000000 45 H 4.563515 7.189302 6.073257 1.774091 0.000000 46 H 3.492815 6.401560 6.062542 4.763050 4.394182 47 H 4.895078 6.879769 5.991002 4.921323 4.816771 48 H 3.550842 5.138576 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435981642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000017 -0.000014 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2422 2215. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2813 2691. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000062 -0.000001094 -0.000000911 2 9 0.000000037 -0.000000408 -0.000000223 3 9 0.000001092 0.000001366 0.000000554 4 8 0.000000283 0.000000270 0.000000155 5 7 -0.000000697 0.000000686 0.000000455 6 7 -0.000000623 0.000000151 0.000000695 7 7 -0.000001216 0.000000934 0.000000998 8 7 0.000000082 -0.000000440 -0.000000223 9 7 -0.000000127 0.000000106 0.000000220 10 6 -0.000001166 0.000000750 0.000001293 11 6 -0.000000696 0.000000383 0.000000712 12 6 -0.000000639 -0.000000220 0.000000195 13 6 0.000000216 0.000000282 -0.000000007 14 6 0.000000228 -0.000000462 -0.000000404 15 6 0.000001013 -0.000000185 -0.000000587 16 6 0.000000028 -0.000000502 -0.000000599 17 6 -0.000000151 -0.000001144 -0.000000799 18 6 -0.000000047 -0.000000697 -0.000000389 19 6 -0.000000301 -0.000000140 0.000000185 20 6 -0.000000041 -0.000000547 -0.000000336 21 6 -0.000000483 -0.000000684 -0.000000644 22 6 -0.000000445 -0.000000612 -0.000000210 23 6 -0.000000170 -0.000000121 -0.000000198 24 6 0.000000024 0.000000131 -0.000000165 25 6 0.000000043 -0.000000130 -0.000000014 26 6 0.000000262 0.000000320 0.000000124 27 6 0.000000622 0.000000745 0.000000261 28 6 0.000000687 0.000000937 0.000000547 29 6 0.000000658 0.000000782 0.000000234 30 6 0.000000425 0.000000296 0.000000038 31 6 0.000000154 0.000000106 0.000000116 32 1 -0.000001112 0.000001010 0.000001331 33 1 -0.000000702 0.000000401 0.000000753 34 1 0.000000178 0.000000210 0.000000076 35 1 0.000000133 -0.000000571 -0.000000563 36 1 -0.000000354 -0.000001442 -0.000000909 37 1 -0.000000671 -0.000001078 -0.000000549 38 1 -0.000000700 -0.000000819 -0.000000252 39 1 0.000000303 0.000000388 0.000000197 40 1 0.000000344 0.000000114 -0.000000042 41 1 0.000000654 0.000000928 0.000000380 42 1 0.000000810 0.000000930 0.000000347 43 1 0.000000311 0.000000126 -0.000000038 44 1 -0.000000603 -0.000000274 0.000000019 45 1 -0.000000626 -0.000000244 0.000000097 46 1 0.000000986 0.000000031 -0.000000485 47 1 0.000001005 -0.000000510 -0.000000885 48 1 0.000001053 -0.000000059 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000061 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.36D-11 DEPred=-2.32D-11 R= 5.89D-01 Trust test= 5.89D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.72410678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.941988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961283 7.972152 6.683890 2 9 0 -2.022718 10.800278 2.799957 3 9 0 2.363366 9.401683 -0.057873 4 8 0 1.083673 8.433649 4.451402 5 7 0 1.115796 11.188040 5.100696 6 7 0 2.092483 10.915211 5.989028 7 7 0 2.736801 12.567205 4.584380 8 7 0 -0.483741 7.382288 6.488683 9 7 0 3.757600 4.217021 11.984183 10 6 0 3.038559 11.767012 5.638111 11 6 0 1.518598 12.169531 4.271781 12 6 0 -0.113289 10.433297 5.104930 13 6 0 -0.057442 9.194437 4.170708 14 6 0 -1.348427 8.333687 4.370284 15 6 0 -1.349771 7.107162 3.450946 16 6 0 -1.467933 7.888966 5.800947 17 6 0 -2.181495 7.280209 8.044550 18 6 0 -0.860938 7.037301 7.767577 19 6 0 2.977485 4.699667 11.271012 20 6 0 0.126036 6.446912 8.681544 21 6 0 -0.110899 6.377427 10.061346 22 6 0 0.818119 5.803933 10.912880 23 6 0 2.015364 5.291651 10.394971 24 6 0 2.267364 5.364741 9.019358 25 6 0 1.329190 5.937551 8.175647 26 6 0 0.054299 9.652226 2.721914 27 6 0 1.172050 9.309960 1.960960 28 6 0 1.278452 9.746387 0.649449 29 6 0 0.303699 10.525245 0.045851 30 6 0 -0.815979 10.874528 0.793110 31 6 0 -0.919921 10.436964 2.102816 32 1 0 3.979968 11.816152 6.168288 33 1 0 0.898757 12.558112 3.475568 34 1 0 0.937441 8.020064 5.322186 35 1 0 -2.212717 8.960726 4.132436 36 1 0 -2.731539 7.071939 8.950881 37 1 0 -1.022404 6.792100 10.479772 38 1 0 0.629002 5.756761 11.979935 39 1 0 3.195395 4.970002 8.619766 40 1 0 1.519378 5.989255 7.109466 41 1 0 1.954086 8.706432 2.404514 42 1 0 0.422940 10.848265 -0.982148 43 1 0 -1.610943 11.481363 0.373715 44 1 0 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6.318374 9.529201 4.990237 5.899962 18 C 2.541608 6.339319 8.787724 4.090026 5.314919 19 C 8.186563 11.574898 12.281275 8.002264 9.145364 20 C 3.981020 7.626402 9.492825 4.770566 6.023321 21 C 4.698409 8.714610 10.847428 6.093154 7.018179 22 C 6.072019 9.942502 11.648563 6.981162 7.928348 23 C 6.761969 10.214466 11.237233 6.787210 7.975336 24 C 6.292198 9.307568 9.934900 5.628991 7.112864 25 C 4.977258 7.986204 8.992251 4.490077 6.088391 26 C 5.254868 2.374471 3.622399 2.352801 3.023923 27 C 6.417183 3.623743 2.345918 2.641597 3.659002 28 C 7.585363 4.078369 1.340210 4.026918 4.681711 29 C 7.825724 3.615655 2.348484 4.938827 5.162389 30 C 6.908503 2.342898 3.605784 4.790582 4.731315 31 C 5.588264 1.354314 4.064524 3.680152 3.700749 32 H 7.951299 6.957722 6.870818 4.772583 3.120538 33 H 6.798843 3.475837 4.959166 4.242362 2.136643 34 H 4.129962 4.780562 5.734733 0.975039 3.180714 35 H 2.836820 2.279375 6.220423 3.353466 4.120371 36 H 2.449983 7.227503 10.608648 6.054371 6.824090 37 H 4.422725 8.720417 11.371689 6.593291 7.268470 38 H 6.770983 10.804660 12.696547 8.003204 8.778366 39 H 7.117949 9.751461 9.779237 5.816483 7.441276 40 H 4.918264 7.366427 7.982965 3.637335 5.587970 41 H 6.558436 4.511712 2.591184 2.240933 3.759057 42 H 8.859635 4.504206 2.590779 5.982508 6.131597 43 H 7.345494 2.553446 4.506269 5.759951 5.464933 44 H 4.159678 2.309261 6.124345 3.357273 2.074354 45 H 3.480423 3.831554 6.766399 2.732967 2.038050 46 H 4.210525 4.649891 5.477964 2.605012 5.157844 47 H 3.467507 4.391933 6.575051 3.931238 5.952275 48 H 4.608122 3.475543 4.880061 3.343427 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400924 6.393874 0.000000 9 N 9.142224 11.203780 7.629444 0.000000 10 C 1.320517 1.357098 5.688222 9.888984 0.000000 11 C 2.202635 1.319045 5.642846 11.302066 2.083065 12 C 2.424727 3.598270 3.370558 10.047387 3.463701 13 C 3.299929 4.399373 2.972982 10.018963 4.284464 14 C 4.596136 5.887071 2.477994 10.049373 5.713209 15 C 5.726449 6.913524 3.170733 10.356364 6.764269 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975391 8.007168 2.305106 7.757363 7.291866 18 C 5.188845 7.325046 1.377267 6.860368 6.489288 19 C 8.204607 10.327978 6.484382 1.161955 9.037736 20 C 5.575146 7.814143 2.460771 5.391484 6.785922 21 C 6.483067 8.741848 3.729970 4.830108 7.650602 22 C 7.210651 9.459022 4.874378 3.508066 8.265098 23 C 7.144418 9.339011 5.086785 2.591488 8.099688 24 C 6.326231 8.471416 4.247751 3.511161 7.281253 25 C 5.490084 7.670129 2.867025 4.833461 6.583589 26 C 4.052575 4.377408 4.430649 11.359821 4.677856 27 C 4.432760 4.465470 5.192094 11.536381 4.800250 28 C 5.526292 5.056430 6.541478 12.852870 5.662831 29 C 6.218776 5.539660 7.211680 13.937249 6.347820 30 C 5.954694 5.464534 6.689221 13.801455 6.255240 31 C 4.940237 4.905884 5.362567 12.578088 5.471462 32 H 2.099149 2.149025 6.299722 9.571880 1.081551 33 H 3.231344 2.146615 6.146487 12.253298 3.143435 34 H 3.187582 4.945558 1.946081 8.173044 4.307449 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842112 8.897585 3.348333 7.711057 8.143229 37 H 6.846119 9.068578 4.070291 5.634069 8.042565 38 H 8.040047 10.272254 5.833900 3.486968 9.063543 39 H 6.594142 8.614647 4.888423 3.493187 7.423894 40 H 5.084179 7.150357 2.517617 5.649187 6.152664 41 H 4.212672 4.502225 4.937286 10.732079 4.582508 42 H 7.168623 6.268568 8.285432 14.940518 7.177283 43 H 6.750380 6.149116 7.447538 14.710366 7.029461 44 H 3.252661 3.966344 4.092032 10.983496 4.115274 45 H 2.499609 4.181589 2.757107 9.226339 3.733251 46 H 5.616736 6.922450 2.988360 9.630075 6.632283 47 H 6.621223 7.907319 3.466596 10.528589 7.723576 48 H 6.082926 6.931981 4.178289 11.320450 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199302 4.781297 4.814823 3.912039 4.671500 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340042 8.969279 8.934655 8.918501 9.256058 20 C 7.357555 5.361037 5.284903 4.931625 5.474768 21 C 8.350018 6.404385 6.529779 6.143827 6.764961 22 C 9.225818 7.485374 7.597303 7.341603 7.878998 23 C 9.222010 7.678035 7.633460 7.540950 7.927149 24 C 8.330985 6.832314 6.601568 6.595640 6.864904 25 C 7.356197 5.632210 5.345053 5.233726 5.555864 26 C 3.298952 2.513350 1.523503 2.534425 2.996707 27 C 3.692849 3.577504 2.531400 3.620878 3.664964 28 C 4.364698 4.718061 3.806380 4.768735 4.660628 29 C 4.694480 5.077068 4.349244 5.121833 5.100190 30 C 4.385024 4.390929 3.847890 4.419904 4.641345 31 C 3.694939 3.108594 2.562015 3.122308 3.617985 32 H 3.127292 4.449468 5.211947 6.614543 7.613452 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319626 2.641009 1.922198 2.495931 3.092938 35 H 4.923268 2.742592 2.168247 1.093959 2.155181 36 H 8.120535 5.739800 5.874168 4.948421 5.670962 37 H 8.597245 6.555435 6.819579 6.309407 7.043495 38 H 10.066313 8.347855 8.559957 8.273909 8.859051 39 H 8.576120 7.290340 6.944128 7.072396 7.207127 40 H 6.800608 5.141330 4.625565 4.606928 4.781893 41 H 3.958458 3.814230 2.720999 3.861319 3.816826 42 H 5.527203 6.124725 5.433032 6.173279 6.065532 43 H 5.046040 5.072061 4.696865 5.094049 5.354549 44 H 2.737164 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177099 2.725875 4.169096 46 H 6.037640 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862118 4.238381 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609412 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719882 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268912 1.429535 2.800004 24 C 5.539163 4.940811 3.761740 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718940 1.401057 26 C 3.860922 6.241450 5.756232 10.303395 6.767302 27 C 4.871780 7.237142 6.558569 10.544737 7.379529 28 C 6.126220 8.528821 7.910997 11.881654 8.759518 29 C 6.573415 8.982519 8.552613 12.926358 9.551941 30 C 5.866605 8.207750 7.960498 12.739926 9.094975 31 C 4.524244 6.845501 6.606868 11.496181 7.764934 32 H 6.725872 7.877738 6.987812 8.814030 7.070926 33 H 5.727960 7.630190 7.210909 11.262558 8.065113 34 H 2.456059 4.205522 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603305 2.937504 37 H 4.826284 2.740811 2.728039 4.582953 2.161410 38 H 6.864644 5.070212 4.647975 2.671216 3.407150 39 H 6.181644 5.880380 4.631824 2.673887 3.406765 40 H 3.774275 4.029566 2.682800 4.594298 2.149949 41 H 4.890217 7.137727 6.282738 9.783470 6.917247 42 H 7.638274 10.049646 9.629614 13.945282 10.622947 43 H 6.510039 8.764527 8.659179 13.630706 9.868273 44 H 3.390474 5.145674 5.013290 9.889708 6.133422 45 H 2.544598 3.911642 3.527755 8.134152 4.477009 46 H 2.764362 4.799053 4.188161 8.566958 5.082364 47 H 2.690592 4.481891 4.391376 9.420232 5.574246 48 H 3.434104 5.704712 5.401272 10.236032 6.523401 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038586 9.082110 9.040808 7.933347 6.720667 27 C 8.709877 9.620518 9.380327 8.159991 7.072494 28 C 10.092769 11.004220 10.740713 9.499060 8.435252 29 C 10.848338 11.859500 11.722824 10.536158 9.391068 30 C 10.325757 11.436388 11.462145 10.369953 9.136595 31 C 8.970650 10.104603 10.190681 9.150125 7.885588 32 H 7.840333 8.285845 8.018331 7.258259 6.753819 33 H 9.088055 10.046842 10.095861 9.184295 8.130673 34 H 5.124150 6.015093 5.859975 4.742206 3.554233 35 H 6.800223 8.070051 8.399888 7.542164 6.167029 36 H 2.929715 4.249394 5.271424 5.282826 4.286880 37 H 1.085300 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061303 8.689758 7.417628 6.431421 42 H 11.926111 12.926451 12.761293 11.554266 10.430801 43 H 11.052170 12.215054 12.324293 11.278362 10.012411 44 H 7.098533 8.256925 8.569988 7.791060 6.554328 45 H 5.418157 6.521659 6.823488 6.103220 4.910215 46 H 6.438658 7.423641 7.301228 6.143036 4.914266 47 H 6.771801 7.924898 8.077499 7.111213 5.801494 48 H 7.828306 8.929707 8.929453 7.816202 6.535069 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654286 5.645087 6.483803 7.257109 7.265005 33 H 3.118538 3.594331 4.004612 4.031080 3.601438 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758098 4.036573 4.993668 5.047797 4.094462 36 H 7.295122 8.312987 9.599295 10.021854 9.202081 37 H 8.338104 9.150159 10.519363 11.160718 10.513813 38 H 10.060611 10.644247 12.029914 12.855608 12.386468 39 H 8.159312 8.201760 9.487596 10.617658 10.592974 40 H 5.900375 6.136354 7.477025 8.482202 8.319624 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962245 4.031720 45 H 3.458956 4.487680 5.711454 6.130628 5.424678 46 H 3.320383 3.653676 4.738869 5.444915 5.226995 47 H 4.006635 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188629 3.929213 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514532 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937929 4.899527 0.000000 35 H 2.823112 7.116705 4.801451 3.496262 0.000000 36 H 7.842280 8.677252 8.558983 5.246693 5.201356 37 H 9.136133 8.297814 9.273436 5.652397 6.812375 38 H 11.039065 9.039936 10.892906 7.038701 8.940023 39 H 9.449557 7.314033 9.450753 5.027452 8.081440 40 H 7.127331 6.394767 7.532613 2.767166 5.623244 41 H 3.368335 5.285882 4.134769 3.165039 4.518034 42 H 3.389609 8.044749 4.798042 6.928784 6.055449 43 H 2.134963 8.058997 4.132731 6.554556 4.565493 44 H 2.791908 5.150434 2.706493 3.631944 2.574909 45 H 4.098062 4.579262 3.799994 2.544910 3.017907 46 H 4.248067 7.374733 6.209553 2.666748 3.061480 47 H 4.429975 8.567318 6.828812 3.905821 2.517676 48 H 3.069206 7.874693 5.717750 3.760566 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310185 0.000000 38 H 4.711486 2.459585 0.000000 39 H 6.297326 4.956762 4.300709 0.000000 40 H 4.757447 4.296996 4.956641 2.475665 0.000000 41 H 8.214717 8.816686 10.106686 7.357385 5.450559 42 H 11.084965 12.244064 13.927723 11.594707 9.501914 43 H 9.709095 11.156520 13.133650 11.554049 9.237559 44 H 6.037506 7.109276 9.066260 8.305779 6.107589 45 H 4.817787 5.517052 7.341610 6.676320 4.594763 46 H 5.810678 6.875702 8.450142 6.369277 4.032601 47 H 5.372566 6.960258 8.855925 7.529293 5.142386 48 H 6.701214 8.108447 9.920197 8.081942 5.695489 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961570 4.511425 0.000000 45 H 4.563513 7.189300 6.073257 1.774091 0.000000 46 H 3.492826 6.401572 6.062550 4.763049 4.394181 47 H 4.895080 6.879767 5.990997 4.921318 4.816775 48 H 3.550835 5.138577 4.553028 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434689671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000018 0.000016 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2968 2788. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000166 -0.000001232 -0.000000782 2 9 -0.000000171 -0.000000233 -0.000000244 3 9 0.000000960 0.000001397 0.000000651 4 8 0.000000256 0.000000472 0.000000163 5 7 -0.000000730 -0.000000223 0.000000611 6 7 -0.000001101 0.000000842 0.000000836 7 7 -0.000000714 0.000000680 0.000001254 8 7 0.000000125 -0.000000326 -0.000000526 9 7 -0.000000355 0.000000089 0.000000187 10 6 -0.000000814 0.000000837 0.000000851 11 6 -0.000000963 0.000000725 0.000000966 12 6 -0.000000300 0.000000064 0.000000112 13 6 -0.000000052 -0.000000190 0.000000020 14 6 0.000000394 -0.000000219 -0.000000437 15 6 0.000000753 -0.000000260 -0.000000593 16 6 0.000000176 -0.000000672 -0.000000438 17 6 -0.000000343 -0.000001072 -0.000000728 18 6 -0.000000150 -0.000000681 -0.000000546 19 6 -0.000000162 0.000000113 -0.000000054 20 6 -0.000000203 -0.000000493 -0.000000358 21 6 -0.000000418 -0.000000865 -0.000000190 22 6 -0.000000506 -0.000000628 -0.000000317 23 6 -0.000000158 -0.000000299 0.000000086 24 6 0.000000186 0.000000026 0.000000175 25 6 0.000000215 -0.000000025 -0.000000240 26 6 0.000000358 0.000000277 0.000000057 27 6 0.000000538 0.000000737 0.000000367 28 6 0.000000843 0.000000983 0.000000218 29 6 0.000000683 0.000000715 0.000000325 30 6 0.000000357 0.000000328 0.000000093 31 6 0.000000304 0.000000088 -0.000000200 32 1 -0.000001193 0.000000960 0.000001296 33 1 -0.000000783 0.000000503 0.000000634 34 1 0.000000193 0.000000187 0.000000062 35 1 0.000000237 -0.000000581 -0.000000498 36 1 -0.000000415 -0.000001359 -0.000000939 37 1 -0.000000644 -0.000001148 -0.000000569 38 1 -0.000000710 -0.000000838 -0.000000371 39 1 0.000000336 0.000000433 0.000000145 40 1 0.000000398 0.000000127 -0.000000104 41 1 0.000000671 0.000000893 0.000000436 42 1 0.000000823 0.000000933 0.000000350 43 1 0.000000309 0.000000143 -0.000000042 44 1 -0.000000622 -0.000000303 0.000000115 45 1 -0.000000636 -0.000000314 0.000000061 46 1 0.000001081 0.000000007 -0.000000455 47 1 0.000001070 -0.000000508 -0.000000892 48 1 0.000001041 -0.000000090 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 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 0.000000283 RMS 0.000000070 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= 6.82D-12 DEPred=-2.94D-11 R=-2.32D-01 Trust test=-2.32D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-9.27628877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635445D-03 Quartic linear search produced a step of -0.56620. Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 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0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 -0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 -0.00000 0.00000 -0.00000 1.56385 A2 1.86224 0.00000 -0.00000 0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 -0.00000 0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 0.00000 -0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 -0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 -0.00000 -0.00000 0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 -0.00000 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D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.861585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961292 7.972138 6.683887 2 9 0 -2.022716 10.800289 2.799958 3 9 0 2.363356 9.401668 -0.057878 4 8 0 1.083667 8.433644 4.451399 5 7 0 1.115807 11.188031 5.100698 6 7 0 2.092487 10.915198 5.989035 7 7 0 2.736827 12.567178 4.584381 8 7 0 -0.483744 7.382295 6.488685 9 7 0 3.757612 4.217049 11.984185 10 6 0 3.038574 11.766986 5.638117 11 6 0 1.518621 12.169515 4.271780 12 6 0 -0.113285 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348434 8.333693 4.370286 15 6 0 -1.349788 7.107170 3.450946 16 6 0 -1.467938 7.888969 5.800948 17 6 0 -2.181502 7.280196 8.044547 18 6 0 -0.860943 7.037299 7.767576 19 6 0 2.977496 4.699690 11.271013 20 6 0 0.126034 6.446915 8.681544 21 6 0 -0.110919 6.377390 10.061341 22 6 0 0.818103 5.803903 10.912875 23 6 0 2.015371 5.291667 10.394972 24 6 0 2.267388 5.364796 9.019365 25 6 0 1.329210 5.937599 8.175654 26 6 0 0.054295 9.652225 2.721912 27 6 0 1.172043 9.309953 1.960957 28 6 0 1.278445 9.746379 0.649445 29 6 0 0.303696 10.525243 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436969 2.102816 32 1 0 3.979981 11.816119 6.168296 33 1 0 0.898785 12.558099 3.475564 34 1 0 0.937436 8.020063 5.322184 35 1 0 -2.212721 8.960737 4.132443 36 1 0 -2.731548 7.071921 8.950875 37 1 0 -1.022442 6.792025 10.479764 38 1 0 0.628971 5.756699 11.979927 39 1 0 3.195436 4.970093 8.619777 40 1 0 1.519413 5.989333 7.109476 41 1 0 1.954076 8.706420 2.404510 42 1 0 0.422937 10.848261 -0.982150 43 1 0 -1.610940 11.481371 0.373716 44 1 0 -0.936745 11.089837 4.817264 45 1 0 -0.268735 10.108206 6.135431 46 1 0 -0.459636 6.501016 3.633319 47 1 0 -2.235856 6.493279 3.632626 48 1 0 -1.352897 7.413214 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895330 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643133 4.240033 4.786256 0.000000 5 N 5.428737 3.910764 5.599855 2.830065 0.000000 6 N 5.889406 5.207525 6.239335 3.088714 1.348142 7 N 7.615173 5.381386 5.631208 4.453843 2.190054 8 N 2.554263 5.259070 7.418985 2.777165 4.355307 9 N 9.345455 12.692568 13.184670 9.037286 10.146730 10 C 7.175855 5.882712 6.204434 4.042416 2.078711 11 C 6.595896 4.072113 5.207734 3.765392 1.346356 12 C 4.081857 3.015544 5.818298 2.420415 1.442326 13 C 4.030187 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714434 3.809954 5.600358 2.946548 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248518 17 C 1.714133 6.318384 9.529201 4.990239 5.899972 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574895 12.281268 8.002259 9.145340 20 C 3.981020 7.626404 9.492822 4.770564 6.023313 21 C 4.698409 8.714625 10.847437 6.093166 7.018198 22 C 6.072019 9.942512 11.648569 6.981171 7.928359 23 C 6.761971 10.214465 11.237227 6.787206 7.975316 24 C 6.292200 9.307556 9.934882 5.628973 7.112816 25 C 4.977261 7.986192 8.992234 4.490056 6.088344 26 C 5.254874 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585366 4.078370 1.340210 4.026917 4.681716 29 C 7.825729 3.615655 2.348484 4.938827 5.162394 30 C 6.908510 2.342898 3.605784 4.790581 4.731321 31 C 5.588273 1.354314 4.064524 3.680152 3.700754 32 H 7.951308 6.957728 6.870829 4.772579 3.120538 33 H 6.798865 3.475847 4.959157 4.242353 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180707 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449982 7.227513 10.608648 6.054374 6.824102 37 H 4.422724 8.720444 11.371709 6.593315 7.268517 38 H 6.770982 10.804678 12.696560 8.003219 8.778392 39 H 7.117952 9.751440 9.779208 5.816453 7.441204 40 H 4.918268 7.366405 7.982935 3.637295 5.587893 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345503 2.553446 4.506269 5.759951 5.464938 44 H 4.159701 2.309263 6.124344 3.357273 2.074354 45 H 3.480439 3.831554 6.766400 2.732968 2.038050 46 H 4.210516 4.649888 5.477956 2.605013 5.157842 47 H 3.467488 4.391936 6.575052 3.931239 5.952275 48 H 4.608112 3.475540 4.880064 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400911 6.393861 0.000000 9 N 9.142192 11.203739 7.629444 0.000000 10 C 1.320518 1.357098 5.688207 9.888942 0.000000 11 C 2.202635 1.319046 5.642837 11.302035 2.083065 12 C 2.424727 3.598270 3.370554 10.047376 3.463701 13 C 3.299931 4.399371 2.972980 10.018958 4.284464 14 C 4.596135 5.887069 2.477995 10.049375 5.713207 15 C 5.726451 6.913522 3.170739 10.356376 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975395 8.007177 2.305106 7.757365 7.291871 18 C 5.188839 7.325041 1.377267 6.860369 6.489281 19 C 8.204576 10.327939 6.484383 1.161955 9.037695 20 C 5.575132 7.814128 2.460772 5.391485 6.785904 21 C 6.483084 8.741866 3.729974 4.830108 7.650619 22 C 7.210658 9.459029 4.874381 3.508066 8.265103 23 C 7.144391 9.338979 5.086785 2.591488 8.099653 24 C 6.326171 8.471349 4.247749 3.511162 7.281181 25 C 5.490025 7.670067 2.867022 4.833461 6.583523 26 C 4.052582 4.377410 4.430648 11.359816 4.677861 27 C 4.432770 4.465470 5.192092 11.536376 4.800256 28 C 5.526303 5.056432 6.541477 12.852863 5.662839 29 C 6.218787 5.539667 7.211679 13.937243 6.347830 30 C 5.954702 5.464542 6.689221 13.801450 6.255250 31 C 4.940244 4.905891 5.362567 12.578084 5.471470 32 H 2.099149 2.149025 6.299705 9.571828 1.081551 33 H 3.231344 2.146615 6.146481 12.253271 3.143435 34 H 3.187576 4.945545 1.946079 8.173040 4.307439 35 H 5.079535 6.140740 3.321553 10.945197 6.141513 36 H 6.842118 8.897597 3.348333 7.711061 8.143237 37 H 6.846166 9.068629 4.070298 5.634067 8.042614 38 H 8.040073 10.272281 5.833904 3.486967 9.063569 39 H 6.594055 8.614547 4.888419 3.493188 7.423790 40 H 5.084088 7.150262 2.517611 5.649187 6.152563 41 H 4.212680 4.502220 4.937283 10.732073 4.582511 42 H 7.168633 6.268575 8.285431 14.940512 7.177293 43 H 6.750388 6.149126 7.447539 14.710361 7.029471 44 H 3.252660 3.966346 4.092032 10.983486 4.115275 45 H 2.499607 4.181590 2.757102 9.226329 3.733250 46 H 5.616737 6.922443 2.988369 9.630092 6.632279 47 H 6.621223 7.907317 3.466601 10.528601 7.723574 48 H 6.082932 6.931983 4.178295 11.320463 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502948 2.479451 17 C 7.199314 4.781310 4.814828 3.912039 4.671494 18 C 6.650004 4.379667 4.270401 3.668769 4.344784 19 C 10.340013 8.969268 8.934650 8.918502 9.256068 20 C 7.357545 5.361035 5.284903 4.931626 5.474773 21 C 8.350038 6.404405 6.529792 6.143832 6.764961 22 C 9.225828 7.485387 7.597312 7.341607 7.879001 23 C 9.221987 7.678027 7.633457 7.540951 7.927159 24 C 8.330931 6.832285 6.601552 6.595639 6.864919 25 C 7.356146 5.632179 5.345035 5.233724 5.555879 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660626 29 C 4.694483 5.077069 4.349244 5.121834 5.100188 30 C 4.385030 4.390930 3.847890 4.419906 4.641343 31 C 3.694944 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319616 2.641007 1.922198 2.495931 3.092943 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120550 5.739813 5.874173 4.948421 5.670955 37 H 8.597294 6.555477 6.819604 6.309416 7.043490 38 H 10.066340 8.347880 8.559972 8.273914 8.859050 39 H 8.576040 7.290294 6.944101 7.072392 7.207147 40 H 6.800528 5.141278 4.625532 4.606922 4.781916 41 H 3.958452 3.814231 2.720998 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065531 43 H 5.046048 5.072062 4.696866 5.094051 5.354548 44 H 2.737166 1.091734 2.187177 2.822341 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169095 46 H 6.037634 4.212890 2.775799 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719885 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429534 2.800005 24 C 5.539162 4.940815 3.761741 2.452864 2.422912 25 C 4.155852 3.760965 2.484479 3.718940 1.401057 26 C 3.860923 6.241454 5.756234 10.303390 6.767302 27 C 4.871779 7.237143 6.558568 10.544730 7.379527 28 C 6.126220 8.528823 7.910997 11.881647 8.759516 29 C 6.573416 8.982522 8.552614 12.926353 9.551940 30 C 5.866608 8.207755 7.960501 12.739922 9.094976 31 C 4.524247 6.845507 6.606871 11.496177 7.764935 32 H 6.725867 7.877740 6.987801 8.813981 7.070904 33 H 5.727964 7.630205 7.210911 11.262533 8.065106 34 H 2.456059 4.205524 3.190601 7.111631 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213720 6.603309 2.937507 37 H 4.826289 2.740806 2.728040 4.582952 2.161410 38 H 6.864647 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880385 4.631824 2.673887 3.406765 40 H 3.774272 4.029573 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783463 6.917244 42 H 7.638275 10.049649 9.629615 13.945276 10.622946 43 H 6.510042 8.764534 8.659182 13.630702 9.868274 44 H 3.390481 5.145691 5.013297 9.889698 6.133424 45 H 2.544599 3.911655 3.527758 8.134142 4.477007 46 H 2.764363 4.799050 4.188166 8.566973 5.082373 47 H 2.690589 4.481879 4.391373 9.420242 5.574249 48 H 3.434104 5.704707 5.401274 10.236044 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038598 9.082118 9.040804 7.933331 6.720651 27 C 8.709888 9.620525 9.380322 8.159973 7.072477 28 C 10.092779 11.004228 10.740708 9.499043 8.435235 29 C 10.848349 11.859508 11.722820 10.536142 9.391053 30 C 10.325770 11.436397 11.462142 10.369938 9.136581 31 C 8.970663 10.104612 10.190679 9.150111 7.885574 32 H 7.840347 8.285847 8.018289 7.258177 6.753745 33 H 9.088076 10.046854 10.095841 9.184247 8.130628 34 H 5.124161 6.015101 5.859972 4.742189 3.554213 35 H 6.800227 8.070054 8.399888 7.542160 6.167025 36 H 2.929710 4.249392 5.271428 5.282833 4.286888 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265328 9.061309 8.689752 7.417609 6.431402 42 H 11.926122 12.926459 12.761289 11.554250 10.430786 43 H 11.052183 12.215063 12.324291 11.278349 10.012398 44 H 7.098555 8.256941 8.569982 7.791034 6.554303 45 H 5.418180 6.521674 6.823480 6.103191 4.910183 46 H 6.438661 7.423647 7.301242 6.143057 4.914287 47 H 6.771792 7.924894 8.077508 7.111233 5.801515 48 H 7.828307 8.929711 8.929463 7.816217 6.535083 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483814 7.257121 7.265016 33 H 3.118535 3.594323 4.004605 4.031078 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094465 36 H 7.295126 8.312988 9.599297 10.021858 9.202087 37 H 8.338128 9.150181 10.519385 11.160741 10.513837 38 H 10.060627 10.644261 12.029928 12.855622 12.386484 39 H 8.159285 8.201731 9.487568 10.617631 10.592949 40 H 5.900345 6.136321 7.476996 8.482175 8.319599 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320378 3.653669 4.738861 5.444908 5.226989 47 H 4.006636 4.726723 5.642015 5.964145 5.410572 48 H 2.663787 3.188633 3.929215 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937918 4.899517 0.000000 35 H 2.823115 7.116703 4.801455 3.496261 0.000000 36 H 7.842286 8.677257 8.559001 5.246695 5.201356 37 H 9.136158 8.297863 9.273486 5.652418 6.812383 38 H 11.039081 9.039961 10.892934 7.038715 8.940027 39 H 9.449533 7.313914 9.450680 5.027424 8.081434 40 H 7.127305 6.394659 7.532542 2.767124 5.623237 41 H 3.368335 5.285887 4.134758 3.165038 4.518034 42 H 3.389608 8.044762 4.798040 6.928784 6.055453 43 H 2.134963 8.059008 4.132738 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799995 2.544909 3.017901 46 H 4.248062 7.374730 6.209545 2.666755 3.061480 47 H 4.429977 8.567315 6.828813 3.905824 2.517678 48 H 3.069204 7.874698 5.717749 3.760574 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310169 0.000000 38 H 4.711480 2.459584 0.000000 39 H 6.297336 4.956762 4.300709 0.000000 40 H 4.757459 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816706 10.106699 7.357354 5.450524 42 H 11.084968 12.244086 13.927738 11.594680 9.501888 43 H 9.709102 11.156545 13.133666 11.554025 9.237535 44 H 6.037525 7.109320 9.066287 8.305738 6.107544 45 H 4.817801 5.517098 7.341636 6.676276 4.594710 46 H 5.810673 6.875700 8.450144 6.369305 4.032633 47 H 5.372552 6.960239 8.855914 7.529323 5.142421 48 H 6.701206 8.108445 9.920198 8.081962 5.695510 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492820 6.401565 6.062545 4.763050 4.394182 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550840 5.138577 4.553025 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435791099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000010 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2858 2398. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000133 -0.000001142 -0.000000847 2 9 -0.000000042 -0.000000334 -0.000000241 3 9 0.000001040 0.000001378 0.000000592 4 8 0.000000258 0.000000368 0.000000164 5 7 -0.000000701 0.000000317 0.000000561 6 7 -0.000000821 0.000000423 0.000000743 7 7 -0.000001024 0.000000874 0.000001121 8 7 0.000000095 -0.000000398 -0.000000319 9 7 -0.000000254 0.000000109 0.000000188 10 6 -0.000001026 0.000000757 0.000001107 11 6 -0.000000802 0.000000496 0.000000767 12 6 -0.000000498 -0.000000086 0.000000174 13 6 0.000000114 0.000000075 0.000000002 14 6 0.000000312 -0.000000354 -0.000000424 15 6 0.000000900 -0.000000218 -0.000000598 16 6 0.000000119 -0.000000587 -0.000000499 17 6 -0.000000216 -0.000001126 -0.000000770 18 6 -0.000000089 -0.000000673 -0.000000507 19 6 -0.000000122 -0.000000089 0.000000173 20 6 -0.000000150 -0.000000511 -0.000000340 21 6 -0.000000432 -0.000000766 -0.000000430 22 6 -0.000000534 -0.000000590 -0.000000249 23 6 -0.000000236 -0.000000168 -0.000000083 24 6 0.000000118 0.000000079 -0.000000068 25 6 0.000000102 -0.000000081 -0.000000137 26 6 0.000000307 0.000000301 0.000000086 27 6 0.000000590 0.000000741 0.000000305 28 6 0.000000757 0.000000956 0.000000404 29 6 0.000000673 0.000000753 0.000000268 30 6 0.000000389 0.000000313 0.000000063 31 6 0.000000195 0.000000104 -0.000000013 32 1 -0.000001141 0.000000990 0.000001319 33 1 -0.000000733 0.000000444 0.000000703 34 1 0.000000176 0.000000197 0.000000072 35 1 0.000000177 -0.000000573 -0.000000540 36 1 -0.000000388 -0.000001405 -0.000000924 37 1 -0.000000650 -0.000001110 -0.000000558 38 1 -0.000000692 -0.000000831 -0.000000307 39 1 0.000000337 0.000000396 0.000000174 40 1 0.000000373 0.000000118 -0.000000075 41 1 0.000000660 0.000000913 0.000000403 42 1 0.000000816 0.000000932 0.000000344 43 1 0.000000310 0.000000135 -0.000000041 44 1 -0.000000615 -0.000000292 0.000000064 45 1 -0.000000627 -0.000000271 0.000000081 46 1 0.000001031 0.000000019 -0.000000467 47 1 0.000001030 -0.000000510 -0.000000888 48 1 0.000001048 -0.000000073 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 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 0.000000133 RMS 0.000000013 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 2.23D-11 DEPred=-2.86D-11 R=-7.79D-01 Trust test=-7.79D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.87488158D-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= 2.33635439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10813 A64 2.08101 0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00000 0.00000 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 0.00000 0.00000 0.00000 0.00000 -1.58682 D15 2.55026 0.00000 0.00000 0.00000 0.00000 2.55026 D16 0.50798 0.00000 0.00000 0.00000 0.00000 0.50799 D17 1.50695 0.00000 0.00000 0.00000 0.00000 1.50695 D18 -0.63916 0.00000 0.00000 0.00000 0.00000 -0.63916 D19 -2.68143 0.00000 0.00000 0.00000 0.00000 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 -0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00000 -0.00000 -3.12470 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01282 D29 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D30 0.89635 0.00000 0.00000 0.00000 0.00000 0.89635 D31 3.01551 0.00000 0.00000 0.00000 0.00000 3.01551 D32 -1.15455 0.00000 0.00000 0.00000 0.00000 -1.15455 D33 3.02986 0.00000 0.00000 0.00000 0.00000 3.02986 D34 -1.13417 0.00000 0.00000 0.00000 0.00000 -1.13417 D35 0.97895 0.00000 0.00000 0.00000 0.00000 0.97895 D36 -1.16443 0.00000 0.00000 0.00000 0.00000 -1.16442 D37 0.95473 0.00000 0.00000 0.00000 0.00000 0.95473 D38 3.06785 0.00000 0.00000 0.00000 0.00000 3.06785 D39 -1.04156 -0.00000 0.00000 0.00000 0.00000 -1.04156 D40 1.08682 0.00000 0.00000 0.00000 0.00000 1.08682 D41 -3.13241 -0.00000 0.00000 0.00000 0.00000 -3.13241 D42 3.12619 0.00000 0.00000 0.00000 0.00000 3.12619 D43 -1.02862 0.00000 0.00000 0.00000 0.00000 -1.02862 D44 1.03533 0.00000 0.00000 0.00000 0.00000 1.03533 D45 1.02089 0.00000 0.00000 0.00000 0.00000 1.02089 D46 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D47 -1.06997 0.00000 0.00000 0.00000 0.00000 -1.06997 D48 -0.02020 -0.00000 0.00000 -0.00000 -0.00000 -0.02020 D49 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D50 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 D51 -1.06029 0.00000 0.00000 -0.00000 -0.00000 -1.06029 D52 -2.11725 -0.00000 0.00000 -0.00000 -0.00000 -2.11725 D53 1.04342 -0.00000 0.00000 -0.00000 -0.00000 1.04342 D54 1.00218 0.00000 0.00000 0.00000 0.00000 1.00218 D55 3.09864 0.00000 0.00000 0.00000 0.00000 3.09864 D56 -1.09100 0.00000 0.00000 0.00000 0.00000 -1.09100 D57 -1.13589 0.00000 0.00000 0.00000 0.00000 -1.13589 D58 0.96057 0.00000 0.00000 0.00000 0.00000 0.96057 D59 3.05411 0.00000 0.00000 0.00000 0.00000 3.05411 D60 3.08133 -0.00000 0.00000 0.00000 0.00000 3.08133 D61 -1.10540 -0.00000 0.00000 0.00000 0.00000 -1.10540 D62 0.98814 -0.00000 0.00000 0.00000 0.00000 0.98814 D63 2.35879 -0.00000 0.00000 -0.00000 -0.00000 2.35878 D64 -0.80880 -0.00000 0.00000 -0.00000 -0.00000 -0.80881 D65 -1.77703 -0.00000 0.00000 -0.00000 -0.00000 -1.77704 D66 1.33856 -0.00000 0.00000 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0.00000 0.00000 -3.14025 D85 0.00627 -0.00000 0.00000 0.00000 0.00000 0.00627 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D90 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D93 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00526 0.00000 0.00000 -0.00000 -0.00000 -0.00526 D96 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D101 -3.12425 0.00000 0.00000 -0.00000 -0.00000 -3.12425 D102 0.01265 0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.726959D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972142 6.683888 2 9 0 -2.022717 10.800286 2.799958 3 9 0 2.363359 9.401672 -0.057877 4 8 0 1.083669 8.433646 4.451399 5 7 0 1.115804 11.188034 5.100697 6 7 0 2.092486 10.915202 5.989033 7 7 0 2.736819 12.567185 4.584381 8 7 0 -0.483743 7.382293 6.488684 9 7 0 3.757609 4.217041 11.984185 10 6 0 3.038570 11.766993 5.638114 11 6 0 1.518614 12.169520 4.271780 12 6 0 -0.113286 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333691 4.370286 15 6 0 -1.349783 7.107167 3.450946 16 6 0 -1.467937 7.888968 5.800948 17 6 0 -2.181500 7.280200 8.044547 18 6 0 -0.860941 7.037300 7.767576 19 6 0 2.977493 4.699683 11.271013 20 6 0 0.126034 6.446914 8.681544 21 6 0 -0.110914 6.377400 10.061342 22 6 0 0.818108 5.803911 10.912877 23 6 0 2.015369 5.291662 10.394972 24 6 0 2.267382 5.364780 9.019363 25 6 0 1.329204 5.937585 8.175652 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172045 9.309955 1.960957 28 6 0 1.278447 9.746381 0.649446 29 6 0 0.303697 10.525243 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436968 2.102816 32 1 0 3.979978 11.816129 6.168293 33 1 0 0.898777 12.558103 3.475566 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960734 4.132441 36 1 0 -2.731545 7.071926 8.950877 37 1 0 -1.022432 6.792046 10.479766 38 1 0 0.628980 5.756717 11.979929 39 1 0 3.195424 4.970067 8.619774 40 1 0 1.519403 5.989310 7.109474 41 1 0 1.954079 8.706423 2.404511 42 1 0 0.422939 10.848263 -0.982150 43 1 0 -1.610940 11.481369 0.373716 44 1 0 -0.936748 11.089835 4.817265 45 1 0 -0.268734 10.108206 6.135431 46 1 0 -0.459631 6.501014 3.633321 47 1 0 -2.235851 6.493276 3.632625 48 1 0 -1.352891 7.413212 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786257 0.000000 5 N 5.428733 3.910762 5.599854 2.830066 0.000000 6 N 5.889404 5.207524 6.239331 3.088713 1.348142 7 N 7.615169 5.381383 5.631207 4.453846 2.190053 8 N 2.554263 5.259070 7.418985 2.777166 4.355309 9 N 9.345455 12.692570 13.184672 9.037288 10.146738 10 C 7.175852 5.882710 6.204431 4.042417 2.078711 11 C 6.595891 4.072111 5.207735 3.765395 1.346356 12 C 4.081853 3.015544 5.818298 2.420415 1.442326 13 C 4.030186 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714437 3.809955 5.600358 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248518 17 C 1.714133 6.318381 9.529201 4.990238 5.899969 18 C 2.541608 6.339324 8.787724 4.090027 5.314919 19 C 8.186565 11.574897 12.281270 8.002261 9.145347 20 C 3.981020 7.626404 9.492823 4.770565 6.023315 21 C 4.698409 8.714621 10.847434 6.093163 7.018193 22 C 6.072019 9.942510 11.648567 6.981169 7.928356 23 C 6.761971 10.214466 11.237229 6.787207 7.975322 24 C 6.292200 9.307560 9.934887 5.628979 7.112830 25 C 4.977260 7.986196 8.992239 4.490063 6.088357 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681714 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908509 2.342898 3.605784 4.790581 4.731319 31 C 5.588271 1.354314 4.064524 3.680152 3.700753 32 H 7.951306 6.957726 6.870825 4.772580 3.120538 33 H 6.798859 3.475844 4.959160 4.242356 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180709 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227511 10.608648 6.054373 6.824099 37 H 4.422724 8.720437 11.371703 6.593308 7.268503 38 H 6.770982 10.804673 12.696556 8.003215 8.778384 39 H 7.117951 9.751447 9.779216 5.816462 7.441225 40 H 4.918267 7.366412 7.982943 3.637306 5.587915 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859639 4.504206 2.590779 5.982507 6.131601 43 H 7.345501 2.553446 4.506269 5.759951 5.464937 44 H 4.159694 2.309263 6.124345 3.357273 2.074354 45 H 3.480435 3.831555 6.766400 2.732967 2.038050 46 H 4.210519 4.649889 5.477958 2.605013 5.157842 47 H 3.467493 4.391935 6.575052 3.931239 5.952275 48 H 4.608115 3.475541 4.880063 3.343431 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400915 6.393864 0.000000 9 N 9.142201 11.203751 7.629444 0.000000 10 C 1.320518 1.357098 5.688212 9.888954 0.000000 11 C 2.202635 1.319045 5.642839 11.302045 2.083065 12 C 2.424727 3.598270 3.370555 10.047379 3.463701 13 C 3.299931 4.399371 2.972981 10.018959 4.284464 14 C 4.596135 5.887070 2.477995 10.049375 5.713207 15 C 5.726450 6.913523 3.170737 10.356373 6.764268 16 C 4.676546 6.406694 1.303203 8.889421 5.947621 17 C 5.975395 8.007175 2.305106 7.757365 7.291870 18 C 5.188842 7.325043 1.377267 6.860369 6.489283 19 C 8.204585 10.327951 6.484383 1.161955 9.037707 20 C 5.575136 7.814133 2.460772 5.391485 6.785910 21 C 6.483079 8.741861 3.729973 4.830108 7.650615 22 C 7.210657 9.459027 4.874380 3.508066 8.265102 23 C 7.144399 9.338988 5.086785 2.591488 8.099663 24 C 6.326189 8.471368 4.247750 3.511162 7.281202 25 C 5.490042 7.670085 2.867023 4.833461 6.583542 26 C 4.052580 4.377409 4.430649 11.359818 4.677859 27 C 4.432767 4.465470 5.192093 11.536378 4.800254 28 C 5.526300 5.056431 6.541477 12.852866 5.662836 29 C 6.218784 5.539664 7.211680 13.937245 6.347827 30 C 5.954700 5.464540 6.689221 13.801452 6.255246 31 C 4.940242 4.905889 5.362568 12.578086 5.471467 32 H 2.099149 2.149025 6.299710 9.571844 1.081551 33 H 3.231344 2.146615 6.146483 12.253279 3.143435 34 H 3.187578 4.945549 1.946080 8.173041 4.307442 35 H 5.079535 6.140739 3.321554 10.945197 6.141513 36 H 6.842117 8.897594 3.348333 7.711060 8.143235 37 H 6.846153 9.068615 4.070296 5.634067 8.042601 38 H 8.040066 10.272274 5.833903 3.486967 9.063562 39 H 6.594080 8.614576 4.888420 3.493188 7.423820 40 H 5.084114 7.150289 2.517613 5.649188 6.152592 41 H 4.212678 4.502221 4.937283 10.732075 4.582510 42 H 7.168630 6.268572 8.285431 14.940514 7.177290 43 H 6.750385 6.149123 7.447539 14.710363 7.029468 44 H 3.252660 3.966346 4.092031 10.983489 4.115275 45 H 2.499608 4.181590 2.757103 9.226331 3.733251 46 H 5.616737 6.922445 2.988367 9.630088 6.632280 47 H 6.621223 7.907317 3.466599 10.528598 7.723574 48 H 6.082930 6.931982 4.178294 11.320460 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199311 4.781306 4.814827 3.912039 4.671495 18 C 6.650005 4.379666 4.270400 3.668768 4.344784 19 C 10.340022 8.969271 8.934652 8.918502 9.256066 20 C 7.357548 5.361035 5.284903 4.931625 5.474772 21 C 8.350032 6.404399 6.529789 6.143830 6.764961 22 C 9.225825 7.485383 7.597309 7.341606 7.879000 23 C 9.221994 7.678029 7.633458 7.540951 7.927156 24 C 8.330947 6.832293 6.601557 6.595639 6.864915 25 C 7.356161 5.632188 5.345041 5.233724 5.555875 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692848 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660627 29 C 4.694482 5.077069 4.349244 5.121834 5.100189 30 C 4.385028 4.390930 3.847890 4.419906 4.641344 31 C 3.694942 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565365 4.867866 5.896552 34 H 4.319619 2.641007 1.922198 2.495931 3.092942 35 H 4.923269 2.742591 2.168246 1.093959 2.155181 36 H 8.120546 5.739809 5.874171 4.948421 5.670957 37 H 8.597280 6.555465 6.819597 6.309413 7.043492 38 H 10.066333 8.347873 8.559968 8.273912 8.859050 39 H 8.576063 7.290307 6.944109 7.072393 7.207142 40 H 6.800551 5.141293 4.625541 4.606924 4.781909 41 H 3.958454 3.814231 2.720999 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065531 43 H 5.046045 5.072062 4.696866 5.094051 5.354548 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037635 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155852 3.760964 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379528 28 C 6.126220 8.528822 7.910998 11.881650 8.759517 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845505 6.606870 11.496178 7.764935 32 H 6.725868 7.877741 6.987805 8.813996 7.070911 33 H 5.727963 7.630201 7.210911 11.262541 8.065108 34 H 2.456058 4.205524 3.190601 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826288 2.740807 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774273 4.029571 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783466 6.917245 42 H 7.638275 10.049648 9.629615 13.945278 10.622947 43 H 6.510042 8.764532 8.659182 13.630703 9.868274 44 H 3.390478 5.145686 5.013295 9.889701 6.133423 45 H 2.544599 3.911652 3.527757 8.134145 4.477007 46 H 2.764363 4.799050 4.188165 8.566969 5.082370 47 H 2.690590 4.481882 4.391374 9.420239 5.574248 48 H 3.434104 5.704708 5.401273 10.236041 6.523405 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038595 9.082116 9.040806 7.933336 6.720656 27 C 8.709885 9.620524 9.380324 8.159979 7.072482 28 C 10.092777 11.004226 10.740710 9.499048 8.435240 29 C 10.848346 11.859506 11.722821 10.536147 9.391058 30 C 10.325766 11.436395 11.462143 10.369943 9.136585 31 C 8.970659 10.104610 10.190680 9.150115 7.885578 32 H 7.840344 8.285847 8.018302 7.258201 6.753766 33 H 9.088070 10.046851 10.095847 9.184261 8.130641 34 H 5.124158 6.015099 5.859973 4.742194 3.554219 35 H 6.800226 8.070053 8.399888 7.542161 6.167026 36 H 2.929712 4.249393 5.271427 5.282831 4.286886 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265326 9.061307 8.689753 7.417614 6.431407 42 H 11.926119 12.926457 12.761291 11.554254 10.430791 43 H 11.052180 12.215061 12.324292 11.278353 10.012402 44 H 7.098548 8.256936 8.569983 7.791041 6.554310 45 H 5.418173 6.521669 6.823482 6.103198 4.910192 46 H 6.438660 7.423645 7.301239 6.143051 4.914281 47 H 6.771794 7.924895 8.077505 7.111227 5.801509 48 H 7.828307 8.929710 8.929460 7.816213 6.535079 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257117 7.265012 33 H 3.118536 3.594326 4.004607 4.031078 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312988 9.599297 10.021857 9.202085 37 H 8.338121 9.150175 10.519379 11.160735 10.513830 38 H 10.060623 10.644257 12.029924 12.855618 12.386479 39 H 8.159293 8.201739 9.487576 10.617639 10.592957 40 H 5.900354 6.136331 7.477004 8.482183 8.319606 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320379 3.653671 4.738863 5.444910 5.226991 47 H 4.006636 4.726723 5.642015 5.964145 5.410571 48 H 2.663787 3.188632 3.929215 4.240286 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937921 4.899520 0.000000 35 H 2.823114 7.116704 4.801454 3.496261 0.000000 36 H 7.842285 8.677256 8.558996 5.246695 5.201356 37 H 9.136151 8.297850 9.273472 5.652412 6.812381 38 H 11.039077 9.039955 10.892926 7.038711 8.940025 39 H 9.449541 7.313948 9.450701 5.027433 8.081436 40 H 7.127312 6.394690 7.532562 2.767136 5.623239 41 H 3.368335 5.285885 4.134762 3.165038 4.518034 42 H 3.389608 8.044757 4.798041 6.928784 6.055452 43 H 2.134963 8.059004 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706496 3.631943 2.574910 45 H 4.098063 4.579261 3.799995 2.544909 3.017903 46 H 4.248063 7.374731 6.209547 2.666753 3.061480 47 H 4.429977 8.567316 6.828813 3.905823 2.517677 48 H 3.069205 7.874696 5.717749 3.760572 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310174 0.000000 38 H 4.711482 2.459584 0.000000 39 H 6.297333 4.956762 4.300709 0.000000 40 H 4.757455 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816700 10.106695 7.357363 5.450534 42 H 11.084967 12.244080 13.927734 11.594688 9.501895 43 H 9.709101 11.156538 13.133662 11.554033 9.237542 44 H 6.037519 7.109307 9.066279 8.305750 6.107557 45 H 4.817797 5.517085 7.341628 6.676288 4.594725 46 H 5.810674 6.875701 8.450144 6.369297 4.032624 47 H 5.372555 6.960244 8.855917 7.529315 5.142411 48 H 6.701208 8.108445 9.920198 8.081956 5.695504 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492821 6.401567 6.062547 4.763049 4.394181 47 H 4.895079 6.879768 5.990999 4.921320 4.816773 48 H 3.550838 5.138577 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434974786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000003 0.000003 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1401. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3608 3442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000001167 -0.000000869 2 9 -0.000000018 -0.000000333 -0.000000251 3 9 0.000001031 0.000001378 0.000000596 4 8 0.000000271 0.000000379 0.000000155 5 7 -0.000000736 0.000000338 0.000000433 6 7 -0.000000792 0.000000448 0.000000887 7 7 -0.000001148 0.000000797 0.000001055 8 7 0.000000115 -0.000000398 -0.000000313 9 7 -0.000000200 0.000000063 0.000000249 10 6 -0.000000953 0.000000759 0.000001097 11 6 -0.000000745 0.000000615 0.000000779 12 6 -0.000000532 -0.000000107 0.000000146 13 6 0.000000091 0.000000036 0.000000011 14 6 0.000000329 -0.000000319 -0.000000418 15 6 0.000000874 -0.000000237 -0.000000601 16 6 0.000000025 -0.000000555 -0.000000559 17 6 -0.000000166 -0.000001121 -0.000000785 18 6 -0.000000092 -0.000000723 -0.000000387 19 6 -0.000000256 0.000000020 0.000000030 20 6 -0.000000128 -0.000000507 -0.000000404 21 6 -0.000000429 -0.000000790 -0.000000454 22 6 -0.000000530 -0.000000605 -0.000000247 23 6 -0.000000165 -0.000000211 -0.000000079 24 6 0.000000096 0.000000100 -0.000000049 25 6 0.000000107 -0.000000066 -0.000000069 26 6 0.000000320 0.000000308 0.000000053 27 6 0.000000570 0.000000740 0.000000327 28 6 0.000000776 0.000000949 0.000000391 29 6 0.000000670 0.000000752 0.000000269 30 6 0.000000377 0.000000314 0.000000088 31 6 0.000000172 0.000000108 -0.000000010 32 1 -0.000001136 0.000000982 0.000001326 33 1 -0.000000701 0.000000416 0.000000757 34 1 0.000000189 0.000000194 0.000000079 35 1 0.000000192 -0.000000575 -0.000000528 36 1 -0.000000395 -0.000001398 -0.000000925 37 1 -0.000000666 -0.000001129 -0.000000549 38 1 -0.000000705 -0.000000846 -0.000000311 39 1 0.000000324 0.000000425 0.000000185 40 1 0.000000386 0.000000127 -0.000000064 41 1 0.000000657 0.000000912 0.000000405 42 1 0.000000819 0.000000933 0.000000341 43 1 0.000000314 0.000000135 -0.000000041 44 1 -0.000000605 -0.000000294 0.000000072 45 1 -0.000000628 -0.000000284 0.000000086 46 1 0.000001036 0.000000021 -0.000000468 47 1 0.000001039 -0.000000507 -0.000000886 48 1 0.000001047 -0.000000075 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 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 0.000000125 RMS 0.000000028 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 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.54138808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 -0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 -0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 -0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10813 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 -0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00000 -0.00000 3.11795 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 0.00000 0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 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-3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.743497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972132 6.683886 2 9 0 -2.022713 10.800297 2.799962 3 9 0 2.363348 9.401658 -0.057883 4 8 0 1.083665 8.433642 4.451397 5 7 0 1.115814 11.188028 5.100696 6 7 0 2.092495 10.915193 5.989033 7 7 0 2.736839 12.567167 4.584374 8 7 0 -0.483745 7.382300 6.488688 9 7 0 3.757615 4.217059 11.984189 10 6 0 3.038584 11.766977 5.638111 11 6 0 1.518631 12.169509 4.271775 12 6 0 -0.113279 10.433299 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348436 8.333698 4.370289 15 6 0 -1.349796 7.107174 3.450947 16 6 0 -1.467939 7.888971 5.800950 17 6 0 -2.181506 7.280189 8.044545 18 6 0 -0.860945 7.037298 7.767577 19 6 0 2.977498 4.699699 11.271016 20 6 0 0.126032 6.446916 8.681545 21 6 0 -0.110934 6.377363 10.061339 22 6 0 0.818090 5.803879 10.912873 23 6 0 2.015372 5.291673 10.394975 24 6 0 2.267403 5.364830 9.019371 25 6 0 1.329223 5.937630 8.175659 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172039 9.309948 1.960954 28 6 0 1.278440 9.746373 0.649442 29 6 0 0.303692 10.525241 0.045848 30 6 0 -0.815980 10.874535 0.793110 31 6 0 -0.919921 10.436972 2.102817 32 1 0 3.979992 11.816108 6.168289 33 1 0 0.898796 12.558093 3.475559 34 1 0 0.937435 8.020062 5.322183 35 1 0 -2.212721 8.960745 4.132447 36 1 0 -2.731553 7.071910 8.950872 37 1 0 -1.022469 6.791974 10.479760 38 1 0 0.628947 5.756654 11.979922 39 1 0 3.195462 4.970150 8.619786 40 1 0 1.519436 5.989383 7.109485 41 1 0 1.954071 8.706413 2.404506 42 1 0 0.422933 10.848259 -0.982152 43 1 0 -1.610939 11.481376 0.373719 44 1 0 -0.936739 11.089840 4.817267 45 1 0 -0.268728 10.108207 6.135431 46 1 0 -0.459645 6.501018 3.633317 47 1 0 -2.235865 6.493286 3.632630 48 1 0 -1.352908 7.413219 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895336 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786257 0.000000 5 N 5.428748 3.910763 5.599856 2.830065 0.000000 6 N 5.889417 5.207525 6.239338 3.088715 1.348142 7 N 7.615185 5.381384 5.631207 4.453841 2.190053 8 N 2.554263 5.259070 7.418985 2.777165 4.355304 9 N 9.345456 12.692566 13.184671 9.037286 10.146724 10 C 7.175866 5.882711 6.204436 4.042415 2.078711 11 C 6.595907 4.072112 5.207733 3.765390 1.346356 12 C 4.081867 3.015544 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840993 15 C 3.714428 3.809954 5.600356 2.946549 5.045223 16 C 1.736837 4.217762 7.161907 2.937456 4.248519 17 C 1.714132 6.318388 9.529201 4.990241 5.899981 18 C 2.541609 6.339327 8.787724 4.090029 5.314922 19 C 8.186566 11.574894 12.281269 8.002258 9.145334 20 C 3.981020 7.626405 9.492823 4.770565 6.023313 21 C 4.698408 8.714633 10.847446 6.093176 7.018218 22 C 6.072019 9.942519 11.648577 6.981179 7.928374 23 C 6.761972 10.214464 11.237228 6.787205 7.975312 24 C 6.292202 9.307548 9.934874 5.628963 7.112792 25 C 4.977262 7.986184 8.992226 4.490045 6.088319 26 C 5.254876 2.374472 3.622399 2.352801 3.023926 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825731 3.615655 2.348484 4.938827 5.162395 30 C 6.908513 2.342898 3.605784 4.790582 4.731321 31 C 5.588277 1.354314 4.064524 3.680152 3.700754 32 H 7.951319 6.957728 6.870832 4.772579 3.120538 33 H 6.798875 3.475845 4.959154 4.242350 2.136643 34 H 4.129967 4.780563 5.734732 0.975039 3.180705 35 H 2.836821 2.279380 6.220425 3.353466 4.120370 36 H 2.449981 7.227518 10.608648 6.054377 6.824113 37 H 4.422723 8.720460 11.371725 6.593332 7.268554 38 H 6.770981 10.804689 12.696573 8.003232 8.778418 39 H 7.117954 9.751426 9.779193 5.816436 7.441165 40 H 4.918270 7.366390 7.982918 3.637269 5.587849 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131603 43 H 7.345507 2.553446 4.506269 5.759951 5.464938 44 H 4.159712 2.309263 6.124346 3.357273 2.074355 45 H 3.480451 3.831554 6.766400 2.732967 2.038050 46 H 4.210510 4.649888 5.477952 2.605013 5.157842 47 H 3.467477 4.391937 6.575050 3.931239 5.952275 48 H 4.608105 3.475540 4.880063 3.343435 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400909 6.393858 0.000000 9 N 9.142184 11.203730 7.629445 0.000000 10 C 1.320518 1.357098 5.688205 9.888932 0.000000 11 C 2.202635 1.319045 5.642834 11.302028 2.083065 12 C 2.424727 3.598270 3.370552 10.047371 3.463701 13 C 3.299932 4.399370 2.972979 10.018957 4.284464 14 C 4.596135 5.887068 2.477995 10.049376 5.713206 15 C 5.726452 6.913521 3.170742 10.356381 6.764268 16 C 4.676547 6.406695 1.303203 8.889421 5.947621 17 C 5.975406 8.007187 2.305105 7.757366 7.291882 18 C 5.188844 7.325045 1.377267 6.860369 6.489285 19 C 8.204569 10.327931 6.484383 1.161955 9.037686 20 C 5.575133 7.814128 2.460772 5.391485 6.785905 21 C 6.483107 8.741889 3.729976 4.830108 7.650643 22 C 7.210676 9.459047 4.874383 3.508066 8.265123 23 C 7.144386 9.338973 5.086785 2.591488 8.099647 24 C 6.326142 8.471318 4.247747 3.511162 7.281149 25 C 5.489996 7.670038 2.867019 4.833462 6.583492 26 C 4.052584 4.377409 4.430648 11.359816 4.677861 27 C 4.432772 4.465469 5.192092 11.536376 4.800257 28 C 5.526306 5.056431 6.541477 12.852864 5.662841 29 C 6.218789 5.539665 7.211680 13.937243 6.347831 30 C 5.954703 5.464541 6.689221 13.801449 6.255250 31 C 4.940245 4.905890 5.362568 12.578083 5.471470 32 H 2.099149 2.149025 6.299703 9.571818 1.081551 33 H 3.231344 2.146614 6.146478 12.253264 3.143435 34 H 3.187575 4.945542 1.946079 8.173039 4.307437 35 H 5.079534 6.140739 3.321553 10.945196 6.141512 36 H 6.842131 8.897610 3.348333 7.711064 8.143250 37 H 6.846208 9.068673 4.070303 5.634066 8.042660 38 H 8.040103 10.272314 5.833906 3.486967 9.063603 39 H 6.594008 8.614497 4.888416 3.493189 7.423736 40 H 5.084035 7.150210 2.517606 5.649187 6.152507 41 H 4.212684 4.502219 4.937283 10.732074 4.582513 42 H 7.168635 6.268574 8.285431 14.940512 7.177294 43 H 6.750388 6.149125 7.447539 14.710361 7.029471 44 H 3.252660 3.966347 4.092029 10.983481 4.115275 45 H 2.499606 4.181590 2.757098 9.226323 3.733250 46 H 5.616739 6.922440 2.988374 9.630099 6.632279 47 H 6.621223 7.907316 3.466603 10.528606 7.723574 48 H 6.082935 6.931982 4.178298 11.320469 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199323 4.781318 4.814831 3.912038 4.671489 18 C 6.650007 4.379670 4.270402 3.668769 4.344784 19 C 10.340006 8.969264 8.934649 8.918503 9.256073 20 C 7.357546 5.361035 5.284903 4.931626 5.474775 21 C 8.350058 6.404420 6.529802 6.143835 6.764959 22 C 9.225844 7.485398 7.597319 7.341610 7.879000 23 C 9.221982 7.678023 7.633456 7.540952 7.927163 24 C 8.330905 6.832267 6.601542 6.595637 6.864928 25 C 7.356120 5.632160 5.345025 5.233722 5.555887 26 C 3.298951 2.513351 1.523504 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620877 3.664962 28 C 4.364696 4.718063 3.806380 4.768734 4.660625 29 C 4.694482 5.077070 4.349244 5.121834 5.100187 30 C 4.385029 4.390930 3.847890 4.419906 4.641343 31 C 3.694943 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211948 6.614540 7.613452 33 H 1.081274 2.862498 3.565362 4.867865 5.896549 34 H 4.319613 2.641005 1.922197 2.495931 3.092945 35 H 4.923268 2.742589 2.168246 1.093959 2.155181 36 H 8.120562 5.739822 5.874176 4.948420 5.670949 37 H 8.597333 6.555506 6.819622 6.309422 7.043486 38 H 10.066368 8.347899 8.559984 8.273918 8.859048 39 H 8.575997 7.290265 6.944085 7.072389 7.207158 40 H 6.800482 5.141244 4.625510 4.606918 4.781929 41 H 3.958451 3.814231 2.720998 3.861317 3.816823 42 H 5.527206 6.124727 5.433032 6.173280 6.065529 43 H 5.046046 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822340 4.230729 45 H 3.304063 1.091687 2.177098 2.725873 4.169096 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719887 3.028171 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940818 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241456 5.756235 10.303389 6.767303 27 C 4.871779 7.237145 6.558570 10.544730 7.379528 28 C 6.126220 8.528824 7.910999 11.881648 8.759517 29 C 6.573416 8.982524 8.552616 12.926353 9.551941 30 C 5.866609 8.207758 7.960502 12.739921 9.094977 31 C 4.524248 6.845510 6.606873 11.496176 7.764936 32 H 6.725868 7.877751 6.987805 8.813972 7.070905 33 H 5.727964 7.630214 7.210914 11.262527 8.065106 34 H 2.456059 4.205527 3.190603 7.111630 3.797167 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603312 2.937508 37 H 4.826293 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029577 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282738 9.783464 6.917245 42 H 7.638275 10.049650 9.629617 13.945276 10.622947 43 H 6.510043 8.764536 8.659184 13.630701 9.868275 44 H 3.390482 5.145698 5.013299 9.889693 6.133423 45 H 2.544601 3.911665 3.527762 8.134137 4.477007 46 H 2.764363 4.799046 4.188167 8.566980 5.082376 47 H 2.690587 4.481870 4.391371 9.420247 5.574249 48 H 3.434103 5.704703 5.401274 10.236050 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038607 9.082126 9.040804 7.933322 6.720642 27 C 8.709897 9.620533 9.380322 8.159965 7.072468 28 C 10.092788 11.004236 10.740709 9.499035 8.435227 29 C 10.848358 11.859516 11.722820 10.536134 9.391045 30 C 10.325778 11.436404 11.462142 10.369931 9.136573 31 C 8.970672 10.104619 10.190678 9.150103 7.885566 32 H 7.840374 8.285868 8.018283 7.258142 6.753712 33 H 9.088095 10.046868 10.095836 9.184224 8.130605 34 H 5.124171 6.015108 5.859972 4.742180 3.554202 35 H 6.800230 8.070056 8.399887 7.542157 6.167022 36 H 2.929706 4.249391 5.271431 5.282838 4.286893 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265337 9.061317 8.689752 7.417600 6.431392 42 H 11.926131 12.926467 12.761289 11.554242 10.430779 43 H 11.052192 12.215070 12.324290 11.278341 10.012390 44 H 7.098569 8.256950 8.569978 7.791017 6.554285 45 H 5.418196 6.521684 6.823476 6.103171 4.910162 46 H 6.438660 7.423648 7.301249 6.143068 4.914298 47 H 6.771784 7.924889 8.077512 7.111245 5.801527 48 H 7.828307 8.929712 8.929468 7.816225 6.535090 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645096 6.483815 7.257122 7.265016 33 H 3.118532 3.594320 4.004602 4.031074 3.601438 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047800 4.094466 36 H 7.295129 8.312990 9.599298 10.021859 9.202089 37 H 8.338145 9.150197 10.519401 11.160757 10.513853 38 H 10.060639 10.644274 12.029941 12.855635 12.386495 39 H 8.159270 8.201715 9.487553 10.617617 10.592935 40 H 5.900327 6.136303 7.476979 8.482159 8.319583 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031721 45 H 3.458956 4.487681 5.711456 6.130629 5.424678 46 H 3.320376 3.653666 4.738858 5.444905 5.226987 47 H 4.006636 4.726722 5.642014 5.964145 5.410572 48 H 2.663787 3.188632 3.929215 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937917 4.899514 0.000000 35 H 2.823115 7.116703 4.801454 3.496261 0.000000 36 H 7.842290 8.677271 8.559012 5.246698 5.201355 37 H 9.136175 8.297911 9.273522 5.652434 6.812389 38 H 11.039093 9.039998 10.892960 7.038726 8.940030 39 H 9.449519 7.313855 9.450641 5.027408 8.081429 40 H 7.127288 6.394600 7.532500 2.767098 5.623232 41 H 3.368335 5.285890 4.134755 3.165038 4.518033 42 H 3.389608 8.044763 4.798038 6.928784 6.055453 43 H 2.134963 8.059008 4.132736 6.554556 4.565498 44 H 2.791909 5.150434 2.706499 3.631942 2.574909 45 H 4.098062 4.579261 3.799996 2.544906 3.017901 46 H 4.248060 7.374730 6.209541 2.666757 3.061480 47 H 4.429977 8.567315 6.828811 3.905825 2.517679 48 H 3.069204 7.874699 5.717746 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310158 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297342 4.956761 4.300709 0.000000 40 H 4.757466 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816722 10.106712 7.357338 5.450503 42 H 11.084969 12.244102 13.927750 11.594666 9.501872 43 H 9.709105 11.156561 13.133678 11.554012 9.237521 44 H 6.037533 7.109348 9.066304 8.305711 6.107513 45 H 4.817812 5.517130 7.341656 6.676246 4.594673 46 H 5.810669 6.875696 8.450143 6.369319 4.032651 47 H 5.372542 6.960225 8.855905 7.529341 5.142444 48 H 6.701201 8.108442 9.920198 8.081972 5.695521 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492816 6.401562 6.062543 4.763049 4.394182 47 H 4.895077 6.879768 5.991000 4.921321 4.816773 48 H 3.550840 5.138576 4.553024 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434948115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2976. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000149 -0.000001126 -0.000000816 2 9 -0.000000141 -0.000000327 -0.000000179 3 9 0.000001023 0.000001387 0.000000608 4 8 0.000000254 0.000000313 0.000000176 5 7 -0.000000657 0.000000127 0.000000815 6 7 -0.000000919 0.000000512 0.000000396 7 7 -0.000000626 0.000000971 0.000001186 8 7 0.000000039 -0.000000341 -0.000000487 9 7 -0.000000403 0.000000255 0.000000012 10 6 -0.000001183 0.000000749 0.000001189 11 6 -0.000000965 0.000000312 0.000000910 12 6 -0.000000386 -0.000000079 0.000000192 13 6 0.000000131 0.000000208 0.000000020 14 6 0.000000261 -0.000000412 -0.000000417 15 6 0.000000957 -0.000000193 -0.000000567 16 6 0.000000323 -0.000000690 -0.000000385 17 6 -0.000000423 -0.000001101 -0.000000692 18 6 -0.000000115 -0.000000550 -0.000000794 19 6 -0.000000050 -0.000000235 0.000000308 20 6 -0.000000180 -0.000000523 -0.000000199 21 6 -0.000000430 -0.000000788 -0.000000222 22 6 -0.000000302 -0.000000674 -0.000000315 23 6 -0.000000343 -0.000000081 -0.000000074 24 6 0.000000148 0.000000022 0.000000147 25 6 0.000000260 -0.000000158 -0.000000274 26 6 0.000000275 0.000000260 0.000000222 27 6 0.000000632 0.000000737 0.000000250 28 6 0.000000716 0.000000985 0.000000394 29 6 0.000000675 0.000000748 0.000000289 30 6 0.000000459 0.000000301 -0.000000031 31 6 0.000000293 0.000000088 -0.000000040 32 1 -0.000001154 0.000001015 0.000001287 33 1 -0.000000834 0.000000527 0.000000545 34 1 0.000000183 0.000000214 0.000000042 35 1 0.000000132 -0.000000575 -0.000000558 36 1 -0.000000369 -0.000001426 -0.000000898 37 1 -0.000000666 -0.000001058 -0.000000588 38 1 -0.000000688 -0.000000796 -0.000000358 39 1 0.000000310 0.000000380 0.000000153 40 1 0.000000330 0.000000121 -0.000000130 41 1 0.000000676 0.000000909 0.000000411 42 1 0.000000807 0.000000924 0.000000375 43 1 0.000000298 0.000000134 -0.000000036 44 1 -0.000000636 -0.000000260 0.000000027 45 1 -0.000000634 -0.000000250 0.000000048 46 1 0.000001007 0.000000023 -0.000000479 47 1 0.000001013 -0.000000515 -0.000000891 48 1 0.000001051 -0.000000064 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001426 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000066 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 2.00D-11 DEPred=-7.74D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.55873824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -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 0.000300 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.989205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972150 6.683889 2 9 0 -2.022721 10.800277 2.799953 3 9 0 2.363369 9.401685 -0.057870 4 8 0 1.083670 8.433649 4.451402 5 7 0 1.115794 11.188037 5.100700 6 7 0 2.092476 10.915207 5.989037 7 7 0 2.736804 12.567198 4.584391 8 7 0 -0.483742 7.382287 6.488680 9 7 0 3.757606 4.217028 11.984180 10 6 0 3.038556 11.767005 5.638123 11 6 0 1.518601 12.169528 4.271787 12 6 0 -0.113293 10.433297 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348430 8.333686 4.370283 15 6 0 -1.349773 7.107162 3.450944 16 6 0 -1.467935 7.888964 5.800945 17 6 0 -2.181495 7.280209 8.044549 18 6 0 -0.860939 7.037301 7.767575 19 6 0 2.977490 4.699672 11.271009 20 6 0 0.126037 6.446913 8.681542 21 6 0 -0.110893 6.377436 10.061345 22 6 0 0.818127 5.803944 10.912879 23 6 0 2.015368 5.291655 10.394968 24 6 0 2.267363 5.364736 9.019354 25 6 0 1.329187 5.937545 8.175643 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172051 9.309961 1.960961 28 6 0 1.278454 9.746388 0.649450 29 6 0 0.303701 10.525246 0.045851 30 6 0 -0.815978 10.874528 0.793108 31 6 0 -0.919921 10.436964 2.102814 32 1 0 3.979963 11.816143 6.168303 33 1 0 0.898763 12.558110 3.475572 34 1 0 0.937439 8.020064 5.322185 35 1 0 -2.212720 8.960725 4.132435 36 1 0 -2.731538 7.071939 8.950881 37 1 0 -1.022395 6.792116 10.479772 38 1 0 0.629013 5.756779 11.979935 39 1 0 3.195390 4.969991 8.619761 40 1 0 1.519371 5.989242 7.109461 41 1 0 1.954086 8.706433 2.404517 42 1 0 0.422944 10.848265 -0.982148 43 1 0 -1.610941 11.481362 0.373712 44 1 0 -0.936756 11.089832 4.817261 45 1 0 -0.268744 10.108206 6.135430 46 1 0 -0.459620 6.501011 3.633323 47 1 0 -2.235841 6.493268 3.632618 48 1 0 -1.352876 7.413206 2.401903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895320 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643129 4.240032 4.786256 0.000000 5 N 5.428719 3.910763 5.599852 2.830066 0.000000 6 N 5.889389 5.207524 6.239328 3.088712 1.348142 7 N 7.615155 5.381385 5.631208 4.453848 2.190054 8 N 2.554264 5.259070 7.418984 2.777166 4.355312 9 N 9.345454 12.692571 13.184670 9.037288 10.146745 10 C 7.175837 5.882711 6.204430 4.042418 2.078711 11 C 6.595877 4.072113 5.207736 3.765397 1.346356 12 C 4.081840 3.015544 5.818297 2.420416 1.442326 13 C 4.030180 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875935 2.435505 3.840993 15 C 3.714446 3.809954 5.600360 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248515 17 C 1.714133 6.318376 9.529200 4.990235 5.899957 18 C 2.541608 6.339321 8.787722 4.090024 5.314913 19 C 8.186564 11.574898 12.281269 8.002261 9.145354 20 C 3.981020 7.626403 9.492821 4.770563 6.023314 21 C 4.698409 8.714609 10.847422 6.093149 7.018165 22 C 6.072020 9.942500 11.648555 6.981157 7.928334 23 C 6.761970 10.214467 11.237227 6.787207 7.975327 24 C 6.292198 9.307570 9.934896 5.628991 7.112861 25 C 4.977258 7.986207 8.992249 4.490077 6.088389 26 C 5.254869 2.374472 3.622399 2.352800 3.023925 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681713 29 C 7.825726 3.615655 2.348484 4.938826 5.162392 30 C 6.908505 2.342898 3.605784 4.790581 4.731320 31 C 5.588266 1.354314 4.064524 3.680151 3.700753 32 H 7.951291 6.957728 6.870823 4.772580 3.120538 33 H 6.798846 3.475847 4.959164 4.242359 2.136643 34 H 4.129961 4.780563 5.734731 0.975039 3.180711 35 H 2.836820 2.279377 6.220425 3.353466 4.120372 36 H 2.449983 7.227506 10.608647 6.054369 6.824084 37 H 4.422726 8.720414 11.371682 6.593284 7.268452 38 H 6.770983 10.804658 12.696538 8.003197 8.778348 39 H 7.117949 9.751465 9.779235 5.816486 7.441277 40 H 4.918263 7.366432 7.982965 3.637340 5.587975 41 H 6.558435 4.511712 2.591184 2.240931 3.759056 42 H 8.859637 4.504206 2.590779 5.982507 6.131601 43 H 7.345497 2.553446 4.506269 5.759951 5.464937 44 H 4.159682 2.309262 6.124343 3.357273 2.074354 45 H 3.480419 3.831554 6.766399 2.732968 2.038050 46 H 4.210526 4.649890 5.477963 2.605013 5.157843 47 H 3.467508 4.391933 6.575053 3.931239 5.952275 48 H 4.608123 3.475541 4.880063 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393868 0.000000 9 N 9.142210 11.203761 7.629444 0.000000 10 C 1.320517 1.357098 5.688214 9.888964 0.000000 11 C 2.202635 1.319046 5.642843 11.302053 2.083065 12 C 2.424727 3.598270 3.370558 10.047385 3.463700 13 C 3.299929 4.399373 2.972981 10.018960 4.284464 14 C 4.596134 5.887071 2.477994 10.049373 5.713207 15 C 5.726448 6.913524 3.170733 10.356366 6.764268 16 C 4.676543 6.406693 1.303203 8.889420 5.947619 17 C 5.975381 8.007161 2.305106 7.757364 7.291855 18 C 5.188835 7.325038 1.377267 6.860368 6.489277 19 C 8.204593 10.327960 6.484383 1.161955 9.037716 20 C 5.575134 7.814131 2.460772 5.391484 6.785908 21 C 6.483047 8.741828 3.729970 4.830108 7.650579 22 C 7.210631 9.459001 4.874378 3.508066 8.265074 23 C 7.144405 9.338994 5.086785 2.591488 8.099669 24 C 6.326226 8.471407 4.247752 3.511161 7.281243 25 C 5.490080 7.670123 2.867026 4.833461 6.583582 26 C 4.052578 4.377411 4.430648 11.359818 4.677859 27 C 4.432763 4.465471 5.192092 11.536376 4.800253 28 C 5.526297 5.056433 6.541476 12.852864 5.662836 29 C 6.218782 5.539667 7.211679 13.937244 6.347827 30 C 5.954699 5.464542 6.689221 13.801452 6.255247 31 C 4.940241 4.905891 5.362567 12.578086 5.471468 32 H 2.099149 2.149024 6.299713 9.571855 1.081551 33 H 3.231344 2.146615 6.146486 12.253287 3.143435 34 H 3.187578 4.945552 1.946079 8.173041 4.307444 35 H 5.079536 6.140741 3.321554 10.945197 6.141514 36 H 6.842101 8.897577 3.348333 7.711057 8.143217 37 H 6.846094 9.068554 4.070290 5.634069 8.042537 38 H 8.040023 10.272228 5.833900 3.486968 9.063514 39 H 6.594143 8.614642 4.888424 3.493187 7.423890 40 H 5.084184 7.150358 2.517619 5.649188 6.152666 41 H 4.212674 4.502222 4.937283 10.732073 4.582508 42 H 7.168628 6.268575 8.285430 14.940513 7.177290 43 H 6.750385 6.149126 7.447538 14.710364 7.029469 44 H 3.252660 3.966344 4.092035 10.983496 4.115274 45 H 2.499609 4.181589 2.757108 9.226340 3.733251 46 H 5.616735 6.922448 2.988360 9.630077 6.632281 47 H 6.621222 7.907319 3.466597 10.528592 7.723574 48 H 6.082927 6.931982 4.178289 11.320451 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789912 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438837 2.965320 2.520202 1.502948 2.479452 17 C 7.199298 4.781296 4.814822 3.912039 4.671501 18 C 6.650000 4.379662 4.270397 3.668768 4.344784 19 C 10.340029 8.969277 8.934653 8.918501 9.256059 20 C 7.357547 5.361035 5.284902 4.931625 5.474770 21 C 8.350003 6.404379 6.529775 6.143826 6.764963 22 C 9.225802 7.485368 7.597299 7.341603 7.879000 23 C 9.221999 7.678033 7.633459 7.540950 7.927151 24 C 8.330980 6.832317 6.601569 6.595641 6.864904 25 C 7.356194 5.632213 5.345055 5.233727 5.555864 26 C 3.298955 2.513350 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620879 3.664965 28 C 4.364700 4.718061 3.806379 4.768735 4.660628 29 C 4.694485 5.077068 4.349244 5.121834 5.100190 30 C 4.385031 4.390929 3.847890 4.419905 4.641344 31 C 3.694945 3.108595 2.562015 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613450 33 H 1.081274 2.862498 3.565368 4.867869 5.896555 34 H 4.319622 2.641010 1.922198 2.495931 3.092939 35 H 4.923271 2.742592 2.168247 1.093959 2.155181 36 H 8.120531 5.739798 5.874167 4.948422 5.670964 37 H 8.597226 6.555425 6.819573 6.309405 7.043498 38 H 10.066293 8.347847 8.559951 8.273907 8.859054 39 H 8.576119 7.290345 6.944131 7.072398 7.207127 40 H 6.800612 5.141339 4.625570 4.606929 4.781891 41 H 3.958456 3.814230 2.720999 3.861320 3.816827 42 H 5.527208 6.124725 5.433032 6.173280 6.065532 43 H 5.046048 5.072062 4.696866 5.094050 5.354548 44 H 2.737164 1.091734 2.187177 2.822340 4.230729 45 H 3.304061 1.091687 2.177098 2.725874 4.169096 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238381 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719882 3.028177 2.501873 3.717027 1.401720 22 C 5.975387 4.405043 3.772714 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539164 4.940811 3.761741 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718940 1.401057 26 C 3.860922 6.241450 5.756231 10.303392 6.767300 27 C 4.871779 7.237141 6.558566 10.544732 7.379526 28 C 6.126220 8.528820 7.910995 11.881649 8.759515 29 C 6.573415 8.982519 8.552612 12.926354 9.551938 30 C 5.866607 8.207751 7.960498 12.739924 9.094975 31 C 4.524245 6.845502 6.606868 11.496179 7.764934 32 H 6.725866 7.877726 6.987798 8.814006 7.070908 33 H 5.727962 7.630190 7.210907 11.262548 8.065108 34 H 2.456058 4.205520 3.190598 7.111633 3.797164 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603305 2.937505 37 H 4.826283 2.740813 2.728039 4.582953 2.161410 38 H 6.864643 5.070213 4.647975 2.671216 3.407150 39 H 6.181644 5.880380 4.631824 2.673887 3.406765 40 H 3.774276 4.029565 2.682800 4.594299 2.149949 41 H 4.890216 7.137725 6.282735 9.783464 6.917243 42 H 7.638274 10.049647 9.629613 13.945277 10.622945 43 H 6.510041 8.764529 8.659179 13.630704 9.868273 44 H 3.390478 5.145677 5.013293 9.889708 6.133424 45 H 2.544597 3.911639 3.527754 8.134153 4.477008 46 H 2.764362 4.799054 4.188162 8.566960 5.082365 47 H 2.690592 4.481893 4.391377 9.420234 5.574248 48 H 3.434104 5.704714 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038582 9.082105 9.040805 7.933347 6.720668 27 C 8.709872 9.620512 9.380322 8.159989 7.072493 28 C 10.092764 11.004214 10.740708 9.499058 8.435250 29 C 10.848333 11.859495 11.722820 10.536156 9.391068 30 C 10.325754 11.436384 11.462143 10.369953 9.136595 31 C 8.970647 10.104599 10.190680 9.150126 7.885589 32 H 7.840306 8.285815 8.018309 7.258246 6.753809 33 H 9.088044 10.046830 10.095852 9.184292 8.130672 34 H 5.124145 6.015088 5.859973 4.742207 3.554234 35 H 6.800223 8.070050 8.399888 7.542165 6.167030 36 H 2.929717 4.249396 5.271424 5.282825 4.286879 37 H 1.085300 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265312 9.061296 8.689752 7.417625 6.431419 42 H 11.926107 12.926446 12.761289 11.554264 10.430800 43 H 11.052168 12.215051 12.324292 11.278363 10.012412 44 H 7.098530 8.256923 8.569989 7.791064 6.554334 45 H 5.418151 6.521654 6.823488 6.103225 4.910221 46 H 6.438661 7.423643 7.301230 6.143036 4.914266 47 H 6.771805 7.924902 8.077501 7.111213 5.801494 48 H 7.828307 8.929709 8.929454 7.816202 6.535069 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654289 5.645090 6.483809 7.257116 7.265013 33 H 3.118539 3.594330 4.004611 4.031083 3.601444 34 H 3.194574 3.607867 4.993089 5.875139 5.633380 35 H 2.758100 4.036575 4.993670 5.047799 4.094464 36 H 7.295122 8.312986 9.599295 10.021855 9.202082 37 H 8.338098 9.150152 10.519356 11.160713 10.513808 38 H 10.060605 10.644240 12.029906 12.855601 12.386463 39 H 8.159313 8.201759 9.487595 10.617658 10.592975 40 H 5.900379 6.136355 7.477026 8.482203 8.319627 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084131 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907407 4.962243 4.031719 45 H 3.458956 4.487681 5.711454 6.130628 5.424677 46 H 3.320382 3.653675 4.738868 5.444913 5.226994 47 H 4.006636 4.726724 5.642016 5.964144 5.410570 48 H 2.663786 3.188631 3.929215 4.240286 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113092 4.158738 0.000000 34 H 4.433457 4.937923 4.899524 0.000000 35 H 2.823114 7.116705 4.801456 3.496262 0.000000 36 H 7.842281 8.677237 8.558982 5.246691 5.201356 37 H 9.136129 8.297782 9.273422 5.652389 6.812373 38 H 11.039061 9.039901 10.892891 7.038695 8.940021 39 H 9.449560 7.314027 9.450752 5.027454 8.081442 40 H 7.127334 6.394768 7.532618 2.767172 5.623246 41 H 3.368335 5.285883 4.134765 3.165038 4.518035 42 H 3.389608 8.044757 4.798045 6.928783 6.055452 43 H 2.134963 8.059006 4.132740 6.554556 4.565495 44 H 2.791907 5.150434 2.706493 3.631946 2.574911 45 H 4.098062 4.579262 3.799994 2.544913 3.017904 46 H 4.248065 7.374730 6.209553 2.666749 3.061480 47 H 4.429975 8.567316 6.828815 3.905821 2.517676 48 H 3.069205 7.874694 5.717752 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310190 0.000000 38 H 4.711488 2.459586 0.000000 39 H 6.297325 4.956762 4.300709 0.000000 40 H 4.757446 4.296996 4.956642 2.475665 0.000000 41 H 8.214715 8.816677 10.106677 7.357384 5.450560 42 H 11.084966 12.244058 13.927717 11.594706 9.501915 43 H 9.709098 11.156516 13.133646 11.554051 9.237562 44 H 6.037509 7.109270 9.066255 8.305786 6.107598 45 H 4.817783 5.517041 7.341602 6.676329 4.594774 46 H 5.810680 6.875705 8.450145 6.369277 4.032599 47 H 5.372569 6.960264 8.855931 7.529292 5.142382 48 H 6.701216 8.108449 9.920199 8.081942 5.695488 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961567 4.511424 0.000000 45 H 4.563514 7.189300 6.073257 1.774091 0.000000 46 H 3.492826 6.401571 6.062548 4.763050 4.394181 47 H 4.895081 6.879768 5.990997 4.921320 4.816774 48 H 3.550837 5.138577 4.553026 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436307032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000031 0.000015 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3146 1663. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000116 -0.000001195 -0.000000860 2 9 -0.000000030 -0.000000292 -0.000000278 3 9 0.000001008 0.000001382 0.000000614 4 8 0.000000238 0.000000462 0.000000216 5 7 -0.000000642 0.000000287 0.000000503 6 7 -0.000000938 0.000000520 0.000000974 7 7 -0.000001235 0.000000769 0.000001196 8 7 0.000000134 -0.000000401 -0.000000297 9 7 -0.000000133 -0.000000063 0.000000378 10 6 -0.000000773 0.000000762 0.000000936 11 6 -0.000000823 0.000000648 0.000000605 12 6 -0.000000467 0.000000072 0.000000156 13 6 0.000000026 -0.000000263 -0.000000038 14 6 0.000000381 -0.000000245 -0.000000423 15 6 0.000000759 -0.000000253 -0.000000626 16 6 -0.000000027 -0.000000494 -0.000000608 17 6 -0.000000103 -0.000001112 -0.000000801 18 6 -0.000000061 -0.000000830 -0.000000192 19 6 -0.000000259 0.000000189 -0.000000106 20 6 -0.000000092 -0.000000513 -0.000000461 21 6 -0.000000478 -0.000000760 -0.000000575 22 6 -0.000000725 -0.000000537 -0.000000216 23 6 -0.000000033 -0.000000349 -0.000000038 24 6 0.000000101 0.000000119 -0.000000148 25 6 -0.000000013 0.000000031 -0.000000048 26 6 0.000000340 0.000000358 -0.000000071 27 6 0.000000517 0.000000751 0.000000383 28 6 0.000000858 0.000000933 0.000000318 29 6 0.000000667 0.000000746 0.000000286 30 6 0.000000296 0.000000336 0.000000182 31 6 0.000000221 0.000000081 -0.000000118 32 1 -0.000001146 0.000000960 0.000001340 33 1 -0.000000647 0.000000400 0.000000820 34 1 0.000000186 0.000000193 0.000000064 35 1 0.000000267 -0.000000579 -0.000000496 36 1 -0.000000404 -0.000001368 -0.000000959 37 1 -0.000000636 -0.000001171 -0.000000540 38 1 -0.000000717 -0.000000858 -0.000000250 39 1 0.000000348 0.000000420 0.000000173 40 1 0.000000412 0.000000108 -0.000000015 41 1 0.000000639 0.000000914 0.000000403 42 1 0.000000828 0.000000941 0.000000312 43 1 0.000000319 0.000000137 -0.000000045 44 1 -0.000000611 -0.000000342 0.000000125 45 1 -0.000000639 -0.000000310 0.000000103 46 1 0.000001078 0.000000007 -0.000000458 47 1 0.000001083 -0.000000497 -0.000000890 48 1 0.000001042 -0.000000097 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 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 0.000000256 RMS 0.000000062 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= 2.64D-11 DEPred=-2.99D-11 R=-8.82D-01 Trust test=-8.82D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-6.81536342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635446D-03 Quartic linear search produced a step of -0.74700. Iteration 1 RMS(Cart)= 0.00003603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R13 2.46270 0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 0.00000 -0.00000 2.77604 R32 2.70143 0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R35 2.61649 0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R39 2.64640 0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.56385 0.00000 -0.00000 0.00000 -0.00000 1.56385 A2 1.86224 0.00000 -0.00000 0.00000 -0.00000 1.86224 A3 1.91396 0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 0.00000 -0.00000 2.01239 A10 2.12075 0.00000 -0.00000 0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 0.00000 -0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 -0.00000 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D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 -0.00000 0.00000 0.00000 -3.12425 D102 0.01265 0.00000 -0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 -0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 -0.00000 0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 -0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 -0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.848205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961293 7.972139 6.683888 2 9 0 -2.022716 10.800289 2.799957 3 9 0 2.363356 9.401665 -0.057877 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115808 11.188028 5.100698 6 7 0 2.092487 10.915194 5.989038 7 7 0 2.736832 12.567172 4.584384 8 7 0 -0.483746 7.382296 6.488685 9 7 0 3.757617 4.217054 11.984184 10 6 0 3.038575 11.766981 5.638120 11 6 0 1.518626 12.169511 4.271781 12 6 0 -0.113284 10.433298 5.104929 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348436 8.333694 4.370287 15 6 0 -1.349794 7.107171 3.450945 16 6 0 -1.467940 7.888969 5.800948 17 6 0 -2.181503 7.280198 8.044548 18 6 0 -0.860944 7.037301 7.767577 19 6 0 2.977499 4.699694 11.271012 20 6 0 0.126034 6.446916 8.681544 21 6 0 -0.110923 6.377380 10.061339 22 6 0 0.818100 5.803894 10.912873 23 6 0 2.015373 5.291670 10.394971 24 6 0 2.267395 5.364810 9.019365 25 6 0 1.329215 5.937612 8.175654 26 6 0 0.054294 9.652224 2.721912 27 6 0 1.172042 9.309951 1.960957 28 6 0 1.278445 9.746376 0.649445 29 6 0 0.303697 10.525241 0.045848 30 6 0 -0.815978 10.874531 0.793108 31 6 0 -0.919921 10.436968 2.102815 32 1 0 3.979982 11.816113 6.168302 33 1 0 0.898793 12.558095 3.475563 34 1 0 0.937433 8.020062 5.322184 35 1 0 -2.212723 8.960740 4.132445 36 1 0 -2.731548 7.071924 8.950877 37 1 0 -1.022451 6.792006 10.479762 38 1 0 0.628965 5.756683 11.979924 39 1 0 3.195446 4.970115 8.619777 40 1 0 1.519421 5.989353 7.109478 41 1 0 1.954075 8.706418 2.404510 42 1 0 0.422939 10.848260 -0.982151 43 1 0 -1.610938 11.481371 0.373715 44 1 0 -0.936744 11.089838 4.817263 45 1 0 -0.268736 10.108207 6.135430 46 1 0 -0.459641 6.501017 3.633315 47 1 0 -2.235862 6.493281 3.632628 48 1 0 -1.352906 7.413217 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895332 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643132 4.240033 4.786256 0.000000 5 N 5.428737 3.910766 5.599855 2.830065 0.000000 6 N 5.889404 5.207527 6.239337 3.088714 1.348142 7 N 7.615174 5.381389 5.631208 4.453842 2.190054 8 N 2.554263 5.259070 7.418984 2.777164 4.355304 9 N 9.345456 12.692567 13.184665 9.037284 10.146724 10 C 7.175853 5.882715 6.204436 4.042416 2.078711 11 C 6.595897 4.072117 5.207732 3.765391 1.346356 12 C 4.081858 3.015544 5.818298 2.420415 1.442326 13 C 4.030188 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714434 3.809952 5.600359 2.946549 5.045223 16 C 1.736837 4.217761 7.161908 2.937455 4.248517 17 C 1.714133 6.318385 9.529200 4.990238 5.899970 18 C 2.541608 6.339325 8.787722 4.090026 5.314916 19 C 8.186566 11.574895 12.281263 8.002256 9.145334 20 C 3.981020 7.626405 9.492820 4.770563 6.023309 21 C 4.698409 8.714629 10.847438 6.093168 7.018202 22 C 6.072019 9.942515 11.648568 6.981172 7.928361 23 C 6.761972 10.214465 11.237223 6.787203 7.975311 24 C 6.292201 9.307552 9.934875 5.628967 7.112803 25 C 4.977261 7.986188 8.992227 4.490049 6.088330 26 C 5.254875 2.374472 3.622399 2.352800 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681716 29 C 7.825731 3.615655 2.348484 4.938826 5.162395 30 C 6.908512 2.342898 3.605784 4.790581 4.731323 31 C 5.588275 1.354314 4.064524 3.680152 3.700756 32 H 7.951305 6.957731 6.870833 4.772579 3.120538 33 H 6.798868 3.475851 4.959153 4.242351 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180705 35 H 2.836821 2.279378 6.220427 3.353466 4.120370 36 H 2.449982 7.227514 10.608647 6.054373 6.824100 37 H 4.422724 8.720452 11.371713 6.593320 7.268528 38 H 6.770982 10.804683 12.696561 8.003222 8.778398 39 H 7.117953 9.751433 9.779197 5.816444 7.441186 40 H 4.918269 7.366398 7.982924 3.637282 5.587873 41 H 6.558436 4.511712 2.591184 2.240931 3.759057 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345505 2.553446 4.506269 5.759951 5.464940 44 H 4.159704 2.309263 6.124343 3.357273 2.074354 45 H 3.480439 3.831553 6.766400 2.732968 2.038050 46 H 4.210517 4.649885 5.477954 2.605013 5.157841 47 H 3.467486 4.391935 6.575054 3.931239 5.952275 48 H 4.608110 3.475536 4.880068 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400908 6.393858 0.000000 9 N 9.142183 11.203727 7.629444 0.000000 10 C 1.320518 1.357098 5.688204 9.888930 0.000000 11 C 2.202635 1.319046 5.642835 11.302027 2.083065 12 C 2.424727 3.598270 3.370554 10.047373 3.463700 13 C 3.299932 4.399371 2.972979 10.018956 4.284465 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726451 6.913523 3.170740 10.356378 6.764269 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975392 8.007174 2.305106 7.757366 7.291867 18 C 5.188835 7.325038 1.377267 6.860369 6.489276 19 C 8.204568 10.327929 6.484383 1.161955 9.037684 20 C 5.575126 7.814123 2.460772 5.391485 6.785898 21 C 6.483086 8.741869 3.729975 4.830108 7.650621 22 C 7.210659 9.459029 4.874382 3.508066 8.265103 23 C 7.144383 9.338969 5.086785 2.591488 8.099643 24 C 6.326155 8.471331 4.247748 3.511162 7.281162 25 C 5.490009 7.670050 2.867020 4.833462 6.583504 26 C 4.052584 4.377412 4.430648 11.359813 4.677863 27 C 4.432771 4.465470 5.192091 11.536372 4.800258 28 C 5.526305 5.056433 6.541476 12.852859 5.662842 29 C 6.218789 5.539669 7.211679 13.937239 6.347833 30 C 5.954705 5.464546 6.689221 13.801447 6.255253 31 C 4.940246 4.905894 5.362567 12.578082 5.471473 32 H 2.099149 2.149025 6.299701 9.571814 1.081551 33 H 3.231344 2.146615 6.146479 12.253264 3.143435 34 H 3.187575 4.945543 1.946078 8.173038 4.307437 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842114 8.897594 3.348333 7.711063 8.143232 37 H 6.846176 9.068640 4.070301 5.634067 8.042624 38 H 8.040078 10.272287 5.833905 3.486967 9.063574 39 H 6.594033 8.614522 4.888417 3.493189 7.423763 40 H 5.084063 7.150237 2.517608 5.649188 6.152536 41 H 4.212682 4.502219 4.937281 10.732068 4.582512 42 H 7.168636 6.268578 8.285431 14.940508 7.177297 43 H 6.750390 6.149131 7.447539 14.710359 7.029475 44 H 3.252659 3.966346 4.092032 10.983485 4.115275 45 H 2.499607 4.181590 2.757101 9.226328 3.733250 46 H 5.616738 6.922442 2.988372 9.630096 6.632280 47 H 6.621222 7.907317 3.466600 10.528603 7.723574 48 H 6.082935 6.931985 4.178297 11.320467 6.979503 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558299 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479452 17 C 7.199313 4.781310 4.814828 3.912039 4.671494 18 C 6.650002 4.379667 4.270400 3.668769 4.344785 19 C 10.340005 8.969266 8.934648 8.918502 9.256071 20 C 7.357541 5.361034 5.284902 4.931626 5.474775 21 C 8.350042 6.404411 6.529795 6.143833 6.764962 22 C 9.225829 7.485390 7.597313 7.341608 7.879001 23 C 9.221980 7.678025 7.633455 7.540951 7.927161 24 C 8.330916 6.832277 6.601546 6.595638 6.864923 25 C 7.356131 5.632171 5.345030 5.233722 5.555882 26 C 3.298954 2.513351 1.523503 2.534426 2.996706 27 C 3.692846 3.577504 2.531399 3.620879 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660627 29 C 4.694484 5.077069 4.349244 5.121834 5.100188 30 C 4.385032 4.390930 3.847890 4.419906 4.641342 31 C 3.694946 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211948 6.614540 7.613453 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319613 2.641007 1.922197 2.495932 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120549 5.739813 5.874172 4.948421 5.670955 37 H 8.597306 6.555488 6.819611 6.309419 7.043490 38 H 10.066346 8.347887 8.559976 8.273916 8.859050 39 H 8.576019 7.290282 6.944093 7.072390 7.207152 40 H 6.800506 5.141263 4.625521 4.606920 4.781921 41 H 3.958450 3.814230 2.720998 3.861319 3.816827 42 H 5.527208 6.124726 5.433032 6.173281 6.065531 43 H 5.046051 5.072062 4.696866 5.094051 5.354546 44 H 2.737167 1.091734 2.187178 2.822341 4.230729 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037632 4.212890 2.775798 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172277 1.093154 48 H 5.862121 4.238383 2.824822 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718941 1.401057 26 C 3.860924 6.241454 5.756233 10.303387 6.767301 27 C 4.871779 7.237143 6.558567 10.544727 7.379525 28 C 6.126220 8.528823 7.910997 11.881644 8.759515 29 C 6.573416 8.982523 8.552614 12.926349 9.551939 30 C 5.866609 8.207756 7.960501 12.739919 9.094975 31 C 4.524248 6.845508 6.606871 11.496175 7.764935 32 H 6.725864 7.877735 6.987795 8.813968 7.070896 33 H 5.727964 7.630206 7.210910 11.262527 8.065104 34 H 2.456058 4.205523 3.190599 7.111629 3.797164 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826292 2.740804 2.728041 4.582952 2.161410 38 H 6.864648 5.070208 4.647976 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774270 4.029575 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282735 9.783459 6.917241 42 H 7.638276 10.049650 9.629615 13.945272 10.622945 43 H 6.510043 8.764535 8.659183 13.630700 9.868274 44 H 3.390482 5.145693 5.013298 9.889698 6.133424 45 H 2.544599 3.911654 3.527758 8.134141 4.477007 46 H 2.764364 4.799052 4.188169 8.566978 5.082377 47 H 2.690588 4.481878 4.391373 9.420244 5.574249 48 H 3.434104 5.704707 5.401275 10.236048 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038601 9.082120 9.040802 7.933325 6.720645 27 C 8.709889 9.620526 9.380319 8.159967 7.072470 28 C 10.092781 11.004228 10.740705 9.499037 8.435229 29 C 10.848351 11.859509 11.722817 10.536136 9.391047 30 C 10.325773 11.436399 11.462140 10.369933 9.136575 31 C 8.970666 10.104614 10.190677 9.150106 7.885569 32 H 7.840348 8.285845 8.018277 7.258156 6.753725 33 H 9.088081 10.046856 10.095835 9.184234 8.130616 34 H 5.124163 6.015101 5.859969 4.742184 3.554206 35 H 6.800228 8.070054 8.399887 7.542159 6.167023 36 H 2.929708 4.249392 5.271430 5.282836 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265329 9.061309 8.689748 7.417601 6.431394 42 H 11.926124 12.926460 12.761286 11.554243 10.430780 43 H 11.052187 12.215066 12.324289 11.278344 10.012393 44 H 7.098562 8.256946 8.569981 7.791028 6.554296 45 H 5.418186 6.521678 6.823480 6.103184 4.910176 46 H 6.438663 7.423649 7.301247 6.143063 4.914293 47 H 6.771789 7.924892 8.077509 7.111237 5.801519 48 H 7.828309 8.929713 8.929466 7.816222 6.535087 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645097 6.483817 7.257125 7.265020 33 H 3.118534 3.594320 4.004602 4.031077 3.601443 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036576 4.993672 5.047801 4.094467 36 H 7.295127 8.312988 9.599297 10.021858 9.202088 37 H 8.338134 9.150186 10.519390 11.160747 10.513844 38 H 10.060630 10.644264 12.029930 12.855625 12.386488 39 H 8.159277 8.201721 9.487558 10.617622 10.592941 40 H 5.900335 6.136311 7.476986 8.482165 8.319590 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320375 3.653667 4.738859 5.444904 5.226985 47 H 4.006637 4.726724 5.642017 5.964147 5.410573 48 H 2.663789 3.188636 3.929219 4.240287 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113091 4.158739 0.000000 34 H 4.433457 4.937916 4.899515 0.000000 35 H 2.823116 7.116703 4.801456 3.496261 0.000000 36 H 7.842287 8.677250 8.559001 5.246694 5.201355 37 H 9.136165 8.297871 9.273498 5.652423 6.812386 38 H 11.039085 9.039964 10.892941 7.038717 8.940028 39 H 9.449525 7.313885 9.450661 5.027416 8.081431 40 H 7.127296 6.394630 7.532522 2.767112 5.623235 41 H 3.368335 5.285889 4.134754 3.165038 4.518035 42 H 3.389608 8.044766 4.798039 6.928784 6.055454 43 H 2.134963 8.059012 4.132741 6.554556 4.565498 44 H 2.791908 5.150434 2.706497 3.631943 2.574909 45 H 4.098062 4.579261 3.799996 2.544909 3.017899 46 H 4.248058 7.374730 6.209542 2.666757 3.061480 47 H 4.429977 8.567315 6.828814 3.905824 2.517679 48 H 3.069203 7.874702 5.717750 3.760578 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310164 0.000000 38 H 4.711478 2.459584 0.000000 39 H 6.297340 4.956762 4.300709 0.000000 40 H 4.757462 4.296997 4.956641 2.475664 0.000000 41 H 8.214715 8.816710 10.106700 7.357343 5.450512 42 H 11.084969 12.244092 13.927741 11.594671 9.501878 43 H 9.709104 11.156552 13.133671 11.554018 9.237527 44 H 6.037526 7.109333 9.066295 8.305728 6.107532 45 H 4.817800 5.517110 7.341644 6.676266 4.594696 46 H 5.810676 6.875701 8.450146 6.369311 4.032641 47 H 5.372551 6.960234 8.855911 7.529329 5.142429 48 H 6.701206 8.108445 9.920200 8.081967 5.695515 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961568 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401561 6.062541 4.763049 4.394182 47 H 4.895081 6.879770 5.991000 4.921322 4.816771 48 H 3.550845 5.138577 4.553022 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437182486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= -0.000004 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000023 -0.000012 0.000016 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 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 -0.000000135 -0.000001106 -0.000000824 2 9 -0.000000037 -0.000000332 -0.000000244 3 9 0.000001053 0.000001371 0.000000585 4 8 0.000000284 0.000000389 0.000000125 5 7 -0.000000730 0.000000318 0.000000453 6 7 -0.000000770 0.000000362 0.000000883 7 7 -0.000001075 0.000000723 0.000001172 8 7 0.000000141 -0.000000408 -0.000000216 9 7 -0.000000196 0.000000076 0.000000237 10 6 -0.000000996 0.000000896 0.000000990 11 6 -0.000000742 0.000000650 0.000000758 12 6 -0.000000541 -0.000000133 0.000000161 13 6 0.000000103 0.000000070 -0.000000015 14 6 0.000000310 -0.000000361 -0.000000442 15 6 0.000000920 -0.000000188 -0.000000593 16 6 0.000000088 -0.000000557 -0.000000549 17 6 -0.000000188 -0.000001173 -0.000000820 18 6 -0.000000102 -0.000000681 -0.000000441 19 6 -0.000000210 -0.000000041 0.000000094 20 6 -0.000000147 -0.000000525 -0.000000321 21 6 -0.000000410 -0.000000701 -0.000000478 22 6 -0.000000528 -0.000000600 -0.000000256 23 6 -0.000000222 -0.000000173 -0.000000072 24 6 0.000000125 0.000000083 -0.000000062 25 6 0.000000041 -0.000000127 -0.000000124 26 6 0.000000278 0.000000313 0.000000084 27 6 0.000000609 0.000000747 0.000000288 28 6 0.000000738 0.000000961 0.000000419 29 6 0.000000676 0.000000750 0.000000268 30 6 0.000000384 0.000000317 0.000000071 31 6 0.000000193 0.000000109 -0.000000028 32 1 -0.000001169 0.000000967 0.000001317 33 1 -0.000000724 0.000000420 0.000000734 34 1 0.000000154 0.000000166 0.000000114 35 1 0.000000163 -0.000000588 -0.000000544 36 1 -0.000000372 -0.000001413 -0.000000953 37 1 -0.000000635 -0.000001111 -0.000000562 38 1 -0.000000695 -0.000000828 -0.000000302 39 1 0.000000333 0.000000395 0.000000171 40 1 0.000000377 0.000000120 -0.000000069 41 1 0.000000659 0.000000908 0.000000399 42 1 0.000000813 0.000000932 0.000000343 43 1 0.000000312 0.000000132 -0.000000040 44 1 -0.000000612 -0.000000289 0.000000056 45 1 -0.000000632 -0.000000267 0.000000125 46 1 0.000001041 0.000000003 -0.000000454 47 1 0.000001024 -0.000000507 -0.000000893 48 1 0.000001054 -0.000000069 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001413 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 0.000000109 RMS 0.000000026 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= -1.09D-11 DEPred=-2.85D-11 R= 3.83D-01 Trust test= 3.83D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.24722196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 -0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 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 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.404054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972145 6.683888 2 9 0 -2.022718 10.800282 2.799956 3 9 0 2.363364 9.401679 -0.057874 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115799 11.188036 5.100698 6 7 0 2.092482 10.915205 5.989034 7 7 0 2.736812 12.567192 4.584383 8 7 0 -0.483742 7.382290 6.488683 9 7 0 3.757607 4.217034 11.984184 10 6 0 3.038563 11.767000 5.638117 11 6 0 1.518607 12.169524 4.271782 12 6 0 -0.113289 10.433297 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348431 8.333689 4.370285 15 6 0 -1.349778 7.107165 3.450945 16 6 0 -1.467935 7.888966 5.800947 17 6 0 -2.181498 7.280203 8.044548 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977491 4.699678 11.271012 20 6 0 0.126035 6.446913 8.681543 21 6 0 -0.110904 6.377417 10.061344 22 6 0 0.818116 5.803927 10.912878 23 6 0 2.015368 5.291658 10.394971 24 6 0 2.267372 5.364759 9.019359 25 6 0 1.329196 5.937565 8.175648 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172048 9.309958 1.960959 28 6 0 1.278450 9.746385 0.649448 29 6 0 0.303699 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979971 11.816137 6.168295 33 1 0 0.898769 12.558106 3.475568 34 1 0 0.937438 8.020063 5.322185 35 1 0 -2.212719 8.960730 4.132439 36 1 0 -2.731542 7.071931 8.950878 37 1 0 -1.022414 6.792079 10.479769 38 1 0 0.628995 5.756747 11.979933 39 1 0 3.195408 4.970030 8.619769 40 1 0 1.519388 5.989277 7.109468 41 1 0 1.954082 8.706428 2.404513 42 1 0 0.422941 10.848265 -0.982148 43 1 0 -1.610941 11.481367 0.373715 44 1 0 -0.936752 11.089833 4.817265 45 1 0 -0.268737 10.108205 6.135431 46 1 0 -0.459625 6.501013 3.633321 47 1 0 -2.235846 6.493272 3.632623 48 1 0 -1.352885 7.413209 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428727 3.910762 5.599853 2.830066 0.000000 6 N 5.889398 5.207523 6.239329 3.088713 1.348142 7 N 7.615163 5.381382 5.631206 4.453847 2.190054 8 N 2.554264 5.259071 7.418985 2.777166 4.355311 9 N 9.345455 12.692571 13.184673 9.037289 10.146743 10 C 7.175846 5.882709 6.204429 4.042418 2.078711 11 C 6.595885 4.072110 5.207735 3.765396 1.346356 12 C 4.081847 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714441 3.809955 5.600359 2.946546 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529201 4.990237 5.899964 18 C 2.541608 6.339323 8.787723 4.090026 5.314917 19 C 8.186564 11.574898 12.281271 8.002262 9.145352 20 C 3.981020 7.626404 9.492823 4.770565 6.023316 21 C 4.698409 8.714616 10.847429 6.093157 7.018181 22 C 6.072019 9.942506 11.648563 6.981164 7.928347 23 C 6.761970 10.214467 11.237230 6.787208 7.975326 24 C 6.292199 9.307566 9.934893 5.628986 7.112846 25 C 4.977259 7.986202 8.992245 4.490070 6.088374 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790582 4.731319 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951300 6.957726 6.870823 4.772580 3.120538 33 H 6.798852 3.475843 4.959161 4.242358 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227509 10.608648 6.054372 6.824093 37 H 4.422725 8.720426 11.371694 6.593297 7.268480 38 H 6.770983 10.804666 12.696549 8.003207 8.778368 39 H 7.117951 9.751456 9.779227 5.816475 7.441252 40 H 4.918265 7.366423 7.982955 3.637323 5.587945 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345499 2.553446 4.506269 5.759951 5.464936 44 H 4.159688 2.309263 6.124345 3.357273 2.074354 45 H 3.480428 3.831555 6.766399 2.732967 2.038050 46 H 4.210522 4.649890 5.477960 2.605012 5.157843 47 H 3.467499 4.391935 6.575053 3.931238 5.952275 48 H 4.608118 3.475542 4.880064 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393867 0.000000 9 N 9.142208 11.203759 7.629444 0.000000 10 C 1.320517 1.357098 5.688214 9.888962 0.000000 11 C 2.202635 1.319046 5.642841 11.302051 2.083065 12 C 2.424727 3.598270 3.370556 10.047382 3.463700 13 C 3.299930 4.399372 2.972981 10.018961 4.284464 14 C 4.596135 5.887070 2.477995 10.049375 5.713207 15 C 5.726450 6.913523 3.170736 10.356370 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975390 8.007170 2.305106 7.757364 7.291865 18 C 5.188840 7.325042 1.377267 6.860369 6.489282 19 C 8.204591 10.327958 6.484383 1.161955 9.037715 20 C 5.575138 7.814134 2.460772 5.391485 6.785911 21 C 6.483066 8.741847 3.729971 4.830108 7.650600 22 C 7.210646 9.459017 4.874379 3.508066 8.265092 23 C 7.144404 9.338994 5.086785 2.591488 8.099669 24 C 6.326209 8.471389 4.247751 3.511162 7.281225 25 C 5.490063 7.670105 2.867024 4.833461 6.583564 26 C 4.052579 4.377409 4.430649 11.359819 4.677859 27 C 4.432765 4.465469 5.192093 11.536379 4.800252 28 C 5.526298 5.056430 6.541478 12.852866 5.662835 29 C 6.218782 5.539663 7.211680 13.937246 6.347825 30 C 5.954699 5.464538 6.689222 13.801453 6.255245 31 C 4.940241 4.905888 5.362568 12.578087 5.471466 32 H 2.099149 2.149024 6.299713 9.571853 1.081551 33 H 3.231344 2.146615 6.146484 12.253285 3.143435 34 H 3.187579 4.945551 1.946080 8.173042 4.307444 35 H 5.079536 6.140740 3.321554 10.945198 6.141513 36 H 6.842112 8.897588 3.348333 7.711059 8.143229 37 H 6.846127 9.068588 4.070293 5.634068 8.042573 38 H 8.040047 10.272254 5.833901 3.486968 9.063542 39 H 6.594112 8.614610 4.888422 3.493188 7.423857 40 H 5.084150 7.150324 2.517616 5.649188 6.152630 41 H 4.212676 4.502221 4.937284 10.732076 4.582509 42 H 7.168628 6.268571 8.285432 14.940515 7.177288 43 H 6.750384 6.149122 7.447539 14.710365 7.029467 44 H 3.252660 3.966345 4.092032 10.983492 4.115275 45 H 2.499608 4.181590 2.757105 9.226335 3.733250 46 H 5.616736 6.922446 2.988364 9.630084 6.632280 47 H 6.621223 7.907318 3.466598 10.528595 7.723574 48 H 6.082930 6.931982 4.178292 11.320457 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199306 4.781302 4.814825 3.912039 4.671498 18 C 6.650003 4.379665 4.270399 3.668768 4.344784 19 C 10.340027 8.969274 8.934653 8.918502 9.256063 20 C 7.357549 5.361035 5.284903 4.931625 5.474771 21 C 8.350020 6.404389 6.529783 6.143828 6.764962 22 C 9.225816 7.485376 7.597305 7.341604 7.879000 23 C 9.221998 7.678031 7.633459 7.540951 7.927154 24 C 8.330964 6.832305 6.601563 6.595641 6.864910 25 C 7.356178 5.632200 5.345048 5.233726 5.555870 26 C 3.298953 2.513350 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620879 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694482 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108595 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867867 5.896553 34 H 4.319621 2.641008 1.922198 2.495931 3.092940 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120540 5.739804 5.874170 4.948421 5.670959 37 H 8.597255 6.555446 6.819586 6.309409 7.043494 38 H 10.066315 8.347860 8.559960 8.273910 8.859052 39 H 8.576092 7.290326 6.944121 7.072396 7.207135 40 H 6.800582 5.141315 4.625556 4.606927 4.781901 41 H 3.958455 3.814230 2.720999 3.861319 3.816825 42 H 5.527205 6.124726 5.433032 6.173280 6.065533 43 H 5.046044 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719883 3.028175 2.501873 3.717028 1.401720 22 C 5.975388 4.405042 3.772714 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718941 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237143 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573416 8.982521 8.552614 12.926356 9.551940 30 C 5.866608 8.207753 7.960499 12.739925 9.094976 31 C 4.524246 6.845504 6.606870 11.496180 7.764935 32 H 6.725868 7.877736 6.987804 8.814005 7.070913 33 H 5.727962 7.630196 7.210909 11.262546 8.065109 34 H 2.456058 4.205522 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826285 2.740810 2.728039 4.582953 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594299 2.149949 41 H 4.890216 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510042 8.764531 8.659181 13.630705 9.868274 44 H 3.390477 5.145681 5.013293 9.889704 6.133423 45 H 2.544598 3.911646 3.527756 8.134148 4.477007 46 H 2.764363 4.799052 4.188164 8.566966 5.082369 47 H 2.690590 4.481886 4.391375 9.420237 5.574247 48 H 3.434104 5.704710 5.401273 10.236038 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038589 9.082111 9.040806 7.933342 6.720663 27 C 8.709879 9.620519 9.380324 8.159985 7.072489 28 C 10.092771 11.004221 10.740710 9.499054 8.435246 29 C 10.848341 11.859502 11.722822 10.536152 9.391064 30 C 10.325761 11.436390 11.462144 10.369949 9.136591 31 C 8.970654 10.104605 10.190681 9.150121 7.885585 32 H 7.840329 8.285835 8.018309 7.258226 6.753790 33 H 9.088058 10.046842 10.095851 9.184277 8.130657 34 H 5.124153 6.015094 5.859974 4.742201 3.554227 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271426 5.282828 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265320 9.061303 8.689754 7.417621 6.431414 42 H 11.926114 12.926453 12.761291 11.554260 10.430796 43 H 11.052175 12.215057 12.324292 11.278359 10.012408 44 H 7.098539 8.256929 8.569985 7.791052 6.554321 45 H 5.418162 6.521661 6.823485 6.103211 4.910205 46 H 6.438661 7.423645 7.301236 6.143045 4.914274 47 H 6.771799 7.924898 8.077503 7.111220 5.801501 48 H 7.828307 8.929710 8.929458 7.816209 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654289 5.645090 6.483808 7.257115 7.265011 33 H 3.118536 3.594327 4.004608 4.031079 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338110 9.150164 10.519368 11.160725 10.513820 38 H 10.060615 10.644250 12.029917 12.855611 12.386472 39 H 8.159304 8.201750 9.487587 10.617649 10.592967 40 H 5.900367 6.136344 7.477016 8.482194 8.319618 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653673 4.738865 5.444911 5.226992 47 H 4.006636 4.726724 5.642016 5.964146 5.410572 48 H 2.663787 3.188632 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937923 4.899522 0.000000 35 H 2.823114 7.116704 4.801454 3.496261 0.000000 36 H 7.842283 8.677250 8.558990 5.246693 5.201356 37 H 9.136141 8.297820 9.273448 5.652402 6.812377 38 H 11.039070 9.039933 10.892910 7.038704 8.940023 39 H 9.449551 7.313989 9.450727 5.027444 8.081439 40 H 7.127324 6.394730 7.532590 2.767154 5.623243 41 H 3.368335 5.285884 4.134763 3.165038 4.518034 42 H 3.389608 8.044755 4.798042 6.928784 6.055452 43 H 2.134963 8.059003 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706495 3.631944 2.574910 45 H 4.098063 4.579261 3.799995 2.544910 3.017904 46 H 4.248064 7.374730 6.209549 2.666751 3.061480 47 H 4.429977 8.567316 6.828813 3.905821 2.517677 48 H 3.069205 7.874695 5.717750 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310182 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816690 10.106688 7.357375 5.450548 42 H 11.084967 12.244070 13.927727 11.594698 9.501906 43 H 9.709100 11.156528 13.133655 11.554042 9.237553 44 H 6.037514 7.109288 9.066267 8.305767 6.107576 45 H 4.817791 5.517064 7.341615 6.676307 4.594748 46 H 5.810677 6.875704 8.450145 6.369288 4.032613 47 H 5.372560 6.960253 8.855923 7.529303 5.142397 48 H 6.701211 8.108447 9.920199 8.081951 5.695497 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062548 4.763049 4.394181 47 H 4.895080 6.879769 5.990999 4.921320 4.816773 48 H 3.550838 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434714712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000015 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3140 1527. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000097 -0.000001176 -0.000000858 2 9 -0.000000066 -0.000000308 -0.000000225 3 9 0.000000998 0.000001388 0.000000620 4 8 0.000000250 0.000000396 0.000000229 5 7 -0.000000702 0.000000251 0.000000632 6 7 -0.000000953 0.000000549 0.000000682 7 7 -0.000001013 0.000000912 0.000001177 8 7 0.000000057 -0.000000347 -0.000000461 9 7 -0.000000224 0.000000044 0.000000253 10 6 -0.000000862 0.000000710 0.000001090 11 6 -0.000000902 0.000000421 0.000000725 12 6 -0.000000420 0.000000060 0.000000165 13 6 0.000000053 -0.000000068 0.000000002 14 6 0.000000338 -0.000000238 -0.000000399 15 6 0.000000831 -0.000000268 -0.000000600 16 6 0.000000087 -0.000000621 -0.000000537 17 6 -0.000000226 -0.000001115 -0.000000751 18 6 -0.000000060 -0.000000725 -0.000000378 19 6 -0.000000305 0.000000117 -0.000000063 20 6 -0.000000088 -0.000000521 -0.000000434 21 6 -0.000000456 -0.000000788 -0.000000435 22 6 -0.000000518 -0.000000616 -0.000000247 23 6 -0.000000060 -0.000000297 -0.000000028 24 6 0.000000080 0.000000094 0.000000005 25 6 0.000000107 -0.000000043 -0.000000087 26 6 0.000000333 0.000000312 0.000000031 27 6 0.000000518 0.000000748 0.000000377 28 6 0.000000823 0.000000947 0.000000321 29 6 0.000000672 0.000000745 0.000000286 30 6 0.000000358 0.000000318 0.000000102 31 6 0.000000265 0.000000058 -0.000000061 32 1 -0.000001126 0.000000991 0.000001332 33 1 -0.000000706 0.000000449 0.000000722 34 1 0.000000219 0.000000210 0.000000016 35 1 0.000000213 -0.000000596 -0.000000513 36 1 -0.000000415 -0.000001388 -0.000000907 37 1 -0.000000670 -0.000001129 -0.000000540 38 1 -0.000000715 -0.000000842 -0.000000306 39 1 0.000000311 0.000000431 0.000000178 40 1 0.000000388 0.000000121 -0.000000045 41 1 0.000000653 0.000000917 0.000000409 42 1 0.000000823 0.000000935 0.000000337 43 1 0.000000310 0.000000139 -0.000000042 44 1 -0.000000609 -0.000000315 0.000000090 45 1 -0.000000636 -0.000000293 0.000000035 46 1 0.000001036 0.000000025 -0.000000469 47 1 0.000001057 -0.000000504 -0.000000893 48 1 0.000001049 -0.000000086 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 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 0.000000133 RMS 0.000000032 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= -5.64D-11 DEPred=-8.40D-12 R= 6.71D+00 Trust test= 6.71D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.09481112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.087950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972135 6.683886 2 9 0 -2.022715 10.800293 2.799959 3 9 0 2.363352 9.401662 -0.057881 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115811 11.188028 5.100698 6 7 0 2.092489 10.915193 5.989037 7 7 0 2.736837 12.567168 4.584382 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757616 4.217058 11.984187 10 6 0 3.038579 11.766978 5.638119 11 6 0 1.518630 12.169509 4.271779 12 6 0 -0.113282 10.433299 5.104929 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349794 7.107173 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181505 7.280192 8.044545 18 6 0 -0.860944 7.037299 7.767577 19 6 0 2.977499 4.699698 11.271014 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110927 6.377374 10.061339 22 6 0 0.818096 5.803889 10.912873 23 6 0 2.015373 5.291672 10.394973 24 6 0 2.267398 5.364818 9.019367 25 6 0 1.329218 5.937618 8.175656 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278442 9.746375 0.649443 29 6 0 0.303694 10.525241 0.045847 30 6 0 -0.815980 10.874533 0.793109 31 6 0 -0.919922 10.436970 2.102815 32 1 0 3.979986 11.816109 6.168300 33 1 0 0.898797 12.558094 3.475561 34 1 0 0.937434 8.020063 5.322183 35 1 0 -2.212722 8.960742 4.132446 36 1 0 -2.731551 7.071915 8.950874 37 1 0 -1.022458 6.791994 10.479761 38 1 0 0.628958 5.756673 11.979923 39 1 0 3.195452 4.970129 8.619781 40 1 0 1.519427 5.989364 7.109481 41 1 0 1.954072 8.706416 2.404508 42 1 0 0.422935 10.848259 -0.982152 43 1 0 -1.610939 11.481374 0.373716 44 1 0 -0.936741 11.089840 4.817264 45 1 0 -0.268734 10.108207 6.135430 46 1 0 -0.459642 6.501018 3.633317 47 1 0 -2.235863 6.493283 3.632629 48 1 0 -1.352906 7.413218 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428743 3.910765 5.599857 2.830064 0.000000 6 N 5.889409 5.207526 6.239340 3.088714 1.348142 7 N 7.615179 5.381389 5.631209 4.453840 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355304 9 N 9.345456 12.692567 13.184669 9.037285 10.146723 10 C 7.175859 5.882714 6.204438 4.042415 2.078711 11 C 6.595903 4.072116 5.207733 3.765389 1.346356 12 C 4.081863 3.015544 5.818298 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840993 15 C 3.714430 3.809953 5.600357 2.946549 5.045223 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318387 9.529201 4.990240 5.899976 18 C 2.541609 6.339326 8.787723 4.090027 5.314918 19 C 8.186566 11.574894 12.281266 8.002257 9.145333 20 C 3.981020 7.626405 9.492822 4.770564 6.023310 21 C 4.698408 8.714630 10.847441 6.093171 7.018207 22 C 6.072019 9.942517 11.648572 6.981175 7.928365 23 C 6.761972 10.214465 11.237226 6.787204 7.975310 24 C 6.292201 9.307551 9.934875 5.628966 7.112798 25 C 4.977262 7.986187 8.992228 4.490049 6.088326 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348484 4.938827 5.162396 30 C 6.908513 2.342898 3.605784 4.790582 4.731323 31 C 5.588276 1.354314 4.064524 3.680152 3.700756 32 H 7.951311 6.957731 6.870835 4.772578 3.120538 33 H 6.798873 3.475850 4.959152 4.242349 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180704 35 H 2.836821 2.279379 6.220426 3.353466 4.120370 36 H 2.449981 7.227517 10.608648 6.054375 6.824107 37 H 4.422724 8.720455 11.371718 6.593325 7.268537 38 H 6.770981 10.804685 12.696566 8.003226 8.778404 39 H 7.117953 9.751431 9.779197 5.816442 7.441177 40 H 4.918269 7.366396 7.982923 3.637278 5.587864 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131605 43 H 7.345506 2.553446 4.506269 5.759951 5.464941 44 H 4.159709 2.309263 6.124344 3.357273 2.074355 45 H 3.480445 3.831553 6.766400 2.732968 2.038050 46 H 4.210513 4.649887 5.477953 2.605013 5.157841 47 H 3.467481 4.391936 6.575051 3.931239 5.952275 48 H 4.608108 3.475539 4.880065 3.343436 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393856 0.000000 9 N 9.142182 11.203725 7.629445 0.000000 10 C 1.320518 1.357098 5.688202 9.888928 0.000000 11 C 2.202635 1.319046 5.642833 11.302026 2.083065 12 C 2.424727 3.598270 3.370553 10.047373 3.463701 13 C 3.299932 4.399370 2.972979 10.018956 4.284465 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726451 6.913522 3.170741 10.356380 6.764268 16 C 4.676543 6.406693 1.303203 8.889421 5.947619 17 C 5.975397 8.007180 2.305106 7.757366 7.291873 18 C 5.188838 7.325040 1.377267 6.860369 6.489278 19 C 8.204566 10.327926 6.484383 1.161955 9.037682 20 C 5.575127 7.814124 2.460772 5.391485 6.785899 21 C 6.483092 8.741875 3.729975 4.830108 7.650627 22 C 7.210663 9.459034 4.874382 3.508066 8.265108 23 C 7.144383 9.338968 5.086785 2.591488 8.099642 24 C 6.326149 8.471324 4.247748 3.511162 7.281155 25 C 5.490003 7.670044 2.867020 4.833462 6.583498 26 C 4.052585 4.377411 4.430648 11.359815 4.677864 27 C 4.432773 4.465471 5.192091 11.536374 4.800259 28 C 5.526307 5.056434 6.541477 12.852862 5.662844 29 C 6.218791 5.539670 7.211679 13.937242 6.347835 30 C 5.954706 5.464546 6.689221 13.801449 6.255254 31 C 4.940247 4.905894 5.362568 12.578083 5.471473 32 H 2.099149 2.149025 6.299700 9.571811 1.081551 33 H 3.231344 2.146615 6.146479 12.253262 3.143435 34 H 3.187574 4.945541 1.946079 8.173039 4.307435 35 H 5.079533 6.140740 3.321553 10.945196 6.141513 36 H 6.842121 8.897602 3.348333 7.711063 8.143240 37 H 6.846186 9.068651 4.070301 5.634066 8.042635 38 H 8.040085 10.272295 5.833905 3.486967 9.063582 39 H 6.594022 8.614510 4.888417 3.493189 7.423750 40 H 5.084052 7.150225 2.517608 5.649188 6.152524 41 H 4.212684 4.502219 4.937282 10.732071 4.582514 42 H 7.168638 6.268579 8.285431 14.940511 7.177298 43 H 6.750391 6.149131 7.447539 14.710360 7.029475 44 H 3.252659 3.966347 4.092032 10.983484 4.115275 45 H 2.499606 4.181590 2.757100 9.226326 3.733250 46 H 5.616737 6.922441 2.988372 9.630098 6.632278 47 H 6.621222 7.907316 3.466602 10.528605 7.723573 48 H 6.082935 6.931984 4.178297 11.320468 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199318 4.781315 4.814830 3.912039 4.671491 18 C 6.650004 4.379669 4.270401 3.668769 4.344785 19 C 10.340004 8.969265 8.934649 8.918503 9.256072 20 C 7.357542 5.361035 5.284903 4.931626 5.474775 21 C 8.350047 6.404415 6.529797 6.143833 6.764960 22 C 9.225833 7.485393 7.597316 7.341609 7.879001 23 C 9.221979 7.678024 7.633456 7.540952 7.927162 24 C 8.330911 6.832274 6.601545 6.595638 6.864925 25 C 7.356126 5.632168 5.345029 5.233722 5.555884 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718063 3.806380 4.768735 4.660626 29 C 4.694485 5.077069 4.349244 5.121834 5.100187 30 C 4.385033 4.390930 3.847890 4.419906 4.641343 31 C 3.694946 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862498 3.565363 4.867867 5.896550 34 H 4.319612 2.641006 1.922197 2.495932 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120556 5.739818 5.874175 4.948421 5.670952 37 H 8.597316 6.555495 6.819615 6.309419 7.043488 38 H 10.066353 8.347891 8.559979 8.273916 8.859049 39 H 8.576009 7.290276 6.944091 7.072390 7.207154 40 H 6.800496 5.141257 4.625518 4.606920 4.781924 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527208 6.124727 5.433032 6.173280 6.065530 43 H 5.046051 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718941 1.401057 26 C 3.860924 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960502 12.739920 9.094976 31 C 4.524248 6.845509 6.606872 11.496176 7.764936 32 H 6.725865 7.877741 6.987798 8.813965 7.070897 33 H 5.727965 7.630211 7.210912 11.262525 8.065105 34 H 2.456059 4.205525 3.190601 7.111629 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937507 37 H 4.826292 2.740803 2.728041 4.582951 2.161411 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774270 4.029575 2.682802 4.594298 2.149949 41 H 4.890214 7.137726 6.282736 9.783462 6.917243 42 H 7.638275 10.049650 9.629616 13.945274 10.622946 43 H 6.510043 8.764536 8.659184 13.630700 9.868275 44 H 3.390483 5.145697 5.013300 9.889696 6.133425 45 H 2.544599 3.911660 3.527760 8.134140 4.477007 46 H 2.764363 4.799048 4.188167 8.566978 5.082376 47 H 2.690587 4.481874 4.391372 9.420245 5.574249 48 H 3.434103 5.704705 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040803 7.933325 6.720645 27 C 8.709892 9.620529 9.380321 8.159967 7.072470 28 C 10.092784 11.004231 10.740707 9.499037 8.435229 29 C 10.848354 11.859512 11.722819 10.536136 9.391047 30 C 10.325775 11.436401 11.462141 10.369933 9.136575 31 C 8.970668 10.104616 10.190678 9.150105 7.885569 32 H 7.840355 8.285850 8.018276 7.258147 6.753717 33 H 9.088086 10.046860 10.095834 9.184229 8.130612 34 H 5.124166 6.015104 5.859971 4.742183 3.554205 35 H 6.800229 8.070055 8.399887 7.542158 6.167023 36 H 2.929708 4.249392 5.271430 5.282837 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265332 9.061313 8.689750 7.417602 6.431394 42 H 11.926127 12.926463 12.761288 11.554244 10.430781 43 H 11.052189 12.215068 12.324290 11.278344 10.012393 44 H 7.098565 8.256948 8.569980 7.791024 6.554293 45 H 5.418190 6.521681 6.823479 6.103180 4.910172 46 H 6.438661 7.423648 7.301247 6.143064 4.914294 47 H 6.771787 7.924891 8.077510 7.111241 5.801522 48 H 7.828308 8.929712 8.929467 7.816223 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654295 5.645099 6.483819 7.257127 7.265021 33 H 3.118533 3.594319 4.004602 4.031076 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338138 9.150190 10.519394 11.160751 10.513847 38 H 10.060634 10.644268 12.029935 12.855629 12.386491 39 H 8.159275 8.201720 9.487557 10.617621 10.592940 40 H 5.900333 6.136309 7.476984 8.482164 8.319589 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487682 5.711455 6.130629 5.424678 46 H 3.320376 3.653667 4.738858 5.444905 5.226987 47 H 4.006636 4.726723 5.642015 5.964145 5.410572 48 H 2.663788 3.188633 3.929216 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113091 4.158739 0.000000 34 H 4.433457 4.937915 4.899513 0.000000 35 H 2.823115 7.116703 4.801457 3.496261 0.000000 36 H 7.842289 8.677259 8.559008 5.246697 5.201355 37 H 9.136169 8.297884 9.273507 5.652427 6.812387 38 H 11.039088 9.039973 10.892947 7.038721 8.940028 39 H 9.449524 7.313870 9.450652 5.027414 8.081431 40 H 7.127294 6.394617 7.532513 2.767107 5.623234 41 H 3.368335 5.285891 4.134753 3.165038 4.518034 42 H 3.389608 8.044768 4.798039 6.928784 6.055453 43 H 2.134963 8.059013 4.132741 6.554556 4.565498 44 H 2.791908 5.150434 2.706499 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544909 3.017899 46 H 4.248060 7.374729 6.209542 2.666756 3.061480 47 H 4.429977 8.567314 6.828813 3.905824 2.517679 48 H 3.069203 7.874700 5.717749 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310163 0.000000 38 H 4.711478 2.459583 0.000000 39 H 6.297340 4.956762 4.300709 0.000000 40 H 4.757463 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816715 10.106705 7.357342 5.450510 42 H 11.084969 12.244096 13.927745 11.594670 9.501877 43 H 9.709105 11.156555 13.133673 11.554016 9.237526 44 H 6.037532 7.109339 9.066299 8.305722 6.107526 45 H 4.817807 5.517117 7.341648 6.676259 4.594689 46 H 5.810671 6.875698 8.450144 6.369314 4.032645 47 H 5.372546 6.960230 8.855909 7.529334 5.142435 48 H 6.701203 8.108444 9.920199 8.081969 5.695517 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492817 6.401562 6.062542 4.763050 4.394182 47 H 4.895078 6.879769 5.991000 4.921322 4.816772 48 H 3.550841 5.138576 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435752408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000017 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3189 452. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000076 -0.000001143 -0.000000823 2 9 -0.000000046 -0.000000359 -0.000000237 3 9 0.000001045 0.000001380 0.000000591 4 8 0.000000307 0.000000350 0.000000047 5 7 -0.000000901 0.000000387 0.000000324 6 7 -0.000000565 0.000000216 0.000001030 7 7 -0.000001176 0.000000612 0.000001132 8 7 0.000000241 -0.000000458 -0.000000301 9 7 -0.000000219 0.000000142 0.000000178 10 6 -0.000001116 0.000001029 0.000000937 11 6 -0.000000439 0.000000792 0.000000827 12 6 -0.000000611 -0.000000320 0.000000127 13 6 0.000000131 0.000000194 0.000000017 14 6 0.000000319 -0.000000429 -0.000000428 15 6 0.000000951 -0.000000186 -0.000000584 16 6 -0.000000020 -0.000000506 -0.000000569 17 6 -0.000000262 -0.000001101 -0.000000807 18 6 -0.000000221 -0.000000645 -0.000000445 19 6 -0.000000401 -0.000000029 0.000000003 20 6 -0.000000168 -0.000000501 -0.000000288 21 6 -0.000000399 -0.000000784 -0.000000311 22 6 -0.000000256 -0.000000687 -0.000000329 23 6 -0.000000236 -0.000000133 -0.000000032 24 6 0.000000111 0.000000032 0.000000186 25 6 0.000000227 -0.000000173 -0.000000129 26 6 0.000000281 0.000000299 0.000000168 27 6 0.000000674 0.000000730 0.000000216 28 6 0.000000706 0.000000973 0.000000441 29 6 0.000000670 0.000000755 0.000000274 30 6 0.000000445 0.000000297 0.000000007 31 6 0.000000132 0.000000166 0.000000010 32 1 -0.000001205 0.000000959 0.000001307 33 1 -0.000000773 0.000000410 0.000000715 34 1 0.000000134 0.000000175 0.000000156 35 1 0.000000143 -0.000000562 -0.000000553 36 1 -0.000000343 -0.000001418 -0.000000942 37 1 -0.000000659 -0.000001063 -0.000000580 38 1 -0.000000695 -0.000000791 -0.000000382 39 1 0.000000279 0.000000395 0.000000158 40 1 0.000000344 0.000000117 -0.000000158 41 1 0.000000682 0.000000902 0.000000413 42 1 0.000000808 0.000000924 0.000000370 43 1 0.000000313 0.000000125 -0.000000034 44 1 -0.000000623 -0.000000244 0.000000025 45 1 -0.000000626 -0.000000270 0.000000187 46 1 0.000001029 0.000000009 -0.000000471 47 1 0.000001009 -0.000000508 -0.000000881 48 1 0.000001053 -0.000000059 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001418 RMS 0.000000589 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 0.000000061 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 1.36D-12 DEPred=-1.09D-11 R=-1.25D-01 Trust test=-1.25D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.73888108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 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3.13881 D30 0.89635 0.00000 0.00000 0.00001 0.00001 0.89636 D31 3.01551 0.00000 0.00000 0.00001 0.00001 3.01552 D32 -1.15456 0.00000 0.00000 0.00001 0.00001 -1.15455 D33 3.02986 0.00000 0.00000 0.00001 0.00001 3.02987 D34 -1.13417 -0.00000 0.00000 0.00001 0.00001 -1.13416 D35 0.97895 0.00000 0.00000 0.00001 0.00001 0.97896 D36 -1.16443 0.00000 0.00000 0.00001 0.00001 -1.16442 D37 0.95473 -0.00000 0.00000 0.00001 0.00001 0.95474 D38 3.06785 0.00000 0.00000 0.00001 0.00001 3.06786 D39 -1.04156 -0.00000 0.00000 0.00001 0.00001 -1.04155 D40 1.08682 0.00000 0.00000 0.00001 0.00001 1.08682 D41 -3.13242 -0.00000 0.00000 0.00001 0.00001 -3.13241 D42 3.12619 -0.00000 0.00000 0.00001 0.00001 3.12620 D43 -1.02862 0.00000 0.00000 0.00001 0.00001 -1.02862 D44 1.03533 -0.00000 0.00000 0.00000 0.00000 1.03534 D45 1.02089 0.00000 0.00000 0.00001 0.00001 1.02089 D46 -3.13392 0.00000 0.00000 0.00001 0.00001 -3.13392 D47 -1.06997 -0.00000 0.00000 0.00001 0.00001 -1.06996 D48 -0.02019 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.516829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961280 7.972158 6.683891 2 9 0 -2.022721 10.800272 2.799953 3 9 0 2.363375 9.401692 -0.057867 4 8 0 1.083674 8.433651 4.451403 5 7 0 1.115789 11.188044 5.100697 6 7 0 2.092477 10.915218 5.989029 7 7 0 2.736788 12.567215 4.584381 8 7 0 -0.483740 7.382283 6.488681 9 7 0 3.757597 4.217010 11.984180 10 6 0 3.038550 11.767022 5.638111 11 6 0 1.518586 12.169538 4.271783 12 6 0 -0.113294 10.433296 5.104931 13 6 0 -0.057442 9.194437 4.170708 14 6 0 -1.348425 8.333683 4.370283 15 6 0 -1.349764 7.107157 3.450945 16 6 0 -1.467932 7.888963 5.800945 17 6 0 -2.181492 7.280216 8.044552 18 6 0 -0.860937 7.037302 7.767577 19 6 0 2.977483 4.699657 11.271009 20 6 0 0.126037 6.446910 8.681543 21 6 0 -0.110886 6.377450 10.061348 22 6 0 0.818132 5.803954 10.912882 23 6 0 2.015363 5.291644 10.394969 24 6 0 2.267351 5.364709 9.019353 25 6 0 1.329178 5.937523 8.175642 26 6 0 0.054300 9.652226 2.721914 27 6 0 1.172055 9.309964 1.960963 28 6 0 1.278458 9.746392 0.649452 29 6 0 0.303704 10.525248 0.045852 30 6 0 -0.815977 10.874527 0.793109 31 6 0 -0.919920 10.436962 2.102814 32 1 0 3.979959 11.816165 6.168287 33 1 0 0.898742 12.558118 3.475572 34 1 0 0.937442 8.020064 5.322186 35 1 0 -2.212717 8.960719 4.132433 36 1 0 -2.731534 7.071950 8.950885 37 1 0 -1.022380 6.792146 10.479776 38 1 0 0.629024 5.756801 11.979940 39 1 0 3.195371 4.969949 8.619758 40 1 0 1.519356 5.989208 7.109458 41 1 0 1.954091 8.706438 2.404519 42 1 0 0.422947 10.848268 -0.982146 43 1 0 -1.610941 11.481359 0.373713 44 1 0 -0.936762 11.089826 4.817266 45 1 0 -0.268739 10.108204 6.135432 46 1 0 -0.459611 6.501008 3.633328 47 1 0 -2.235831 6.493262 3.632619 48 1 0 -1.352865 7.413200 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895314 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643127 4.240033 4.786257 0.000000 5 N 5.428712 3.910759 5.599848 2.830069 0.000000 6 N 5.889388 5.207521 6.239318 3.088713 1.348142 7 N 7.615148 5.381376 5.631203 4.453855 2.190054 8 N 2.554264 5.259071 7.418986 2.777168 4.355320 9 N 9.345453 12.692575 13.184676 9.037292 10.146763 10 C 7.175835 5.882704 6.204419 4.042422 2.078711 11 C 6.595867 4.072104 5.207736 3.765404 1.346356 12 C 4.081831 3.015545 5.818297 2.420416 1.442327 13 C 4.030177 2.884441 4.876900 1.399904 2.493155 14 C 2.843376 3.000779 5.875935 2.435505 3.840994 15 C 3.714451 3.809956 5.600362 2.946544 5.045222 16 C 1.736837 4.217756 7.161909 2.937455 4.248517 17 C 1.714133 6.318372 9.529201 4.990235 5.899954 18 C 2.541608 6.339320 8.787724 4.090025 5.314918 19 C 8.186563 11.574901 12.281274 8.002265 9.145372 20 C 3.981019 7.626403 9.492824 4.770566 6.023323 21 C 4.698410 8.714605 10.847420 6.093146 7.018163 22 C 6.072020 9.942498 11.648555 6.981156 7.928337 23 C 6.761969 10.214469 11.237232 6.787211 7.975342 24 C 6.292197 9.307577 9.934906 5.629001 7.112888 25 C 4.977257 7.986213 8.992258 4.490088 6.088415 26 C 5.254866 2.374472 3.622399 2.352800 3.023922 27 C 6.417183 3.623743 2.345918 2.641596 3.659000 28 C 7.585363 4.078370 1.340210 4.026917 4.681709 29 C 7.825724 3.615655 2.348484 4.938827 5.162386 30 C 6.908502 2.342898 3.605784 4.790581 4.731314 31 C 5.588262 1.354314 4.064524 3.680152 3.700748 32 H 7.951291 6.957721 6.870809 4.772584 3.120538 33 H 6.798832 3.475835 4.959169 4.242366 2.136643 34 H 4.129960 4.780563 5.734731 0.975039 3.180717 35 H 2.836819 2.279376 6.220424 3.353466 4.120371 36 H 2.449983 7.227501 10.608648 6.054369 6.824080 37 H 4.422726 8.720404 11.371675 6.593276 7.268438 38 H 6.770984 10.804653 12.696535 8.003193 8.778344 39 H 7.117948 9.751476 9.779250 5.816500 7.441314 40 H 4.918261 7.366443 7.982980 3.637359 5.588012 41 H 6.558435 4.511712 2.591184 2.240932 3.759055 42 H 8.859635 4.504206 2.590779 5.982507 6.131595 43 H 7.345493 2.553446 4.506269 5.759951 5.464931 44 H 4.159666 2.309264 6.124346 3.357273 2.074354 45 H 3.480413 3.831558 6.766398 2.732966 2.038051 46 H 4.210531 4.649892 5.477968 2.605011 5.157844 47 H 3.467517 4.391934 6.575054 3.931238 5.952275 48 H 4.608128 3.475545 4.880063 3.343425 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400929 6.393878 0.000000 9 N 9.142235 11.203794 7.629443 0.000000 10 C 1.320518 1.357098 5.688227 9.888999 0.000000 11 C 2.202635 1.319045 5.642850 11.302077 2.083065 12 C 2.424727 3.598270 3.370560 10.047392 3.463701 13 C 3.299929 4.399373 2.972983 10.018964 4.284464 14 C 4.596137 5.887071 2.477994 10.049373 5.713209 15 C 5.726449 6.913525 3.170730 10.356359 6.764269 16 C 4.676548 6.406695 1.303203 8.889420 5.947624 17 C 5.975385 8.007160 2.305106 7.757362 7.291859 18 C 5.188846 7.325046 1.377267 6.860368 6.489289 19 C 8.204618 10.327991 6.484382 1.161955 9.037750 20 C 5.575150 7.814147 2.460771 5.391484 6.785927 21 C 6.483050 8.741831 3.729968 4.830108 7.650586 22 C 7.210639 9.459010 4.874377 3.508066 8.265086 23 C 7.144427 9.339021 5.086784 2.591488 8.099699 24 C 6.326262 8.471448 4.247753 3.511161 7.281288 25 C 5.490115 7.670159 2.867027 4.833461 6.583622 26 C 4.052574 4.377407 4.430650 11.359822 4.677854 27 C 4.432757 4.465467 5.192094 11.536381 4.800246 28 C 5.526288 5.056425 6.541478 12.852869 5.662825 29 C 6.218773 5.539655 7.211680 13.937249 6.347814 30 C 5.954691 5.464530 6.689222 13.801456 6.255236 31 C 4.940236 4.905881 5.362569 12.578090 5.471459 32 H 2.099149 2.149024 6.299728 9.571897 1.081551 33 H 3.231344 2.146615 6.146491 12.253307 3.143435 34 H 3.187586 4.945562 1.946082 8.173045 4.307454 35 H 5.079538 6.140739 3.321555 10.945198 6.141515 36 H 6.842104 8.897575 3.348333 7.711056 8.143220 37 H 6.846085 9.068542 4.070288 5.634069 8.042529 38 H 8.040024 10.272229 5.833898 3.486968 9.063518 39 H 6.594190 8.614697 4.888425 3.493186 7.423949 40 H 5.084231 7.150408 2.517621 5.649187 6.152719 41 H 4.212668 4.502223 4.937285 10.732078 4.582504 42 H 7.168618 6.268562 8.285432 14.940518 7.177276 43 H 6.750378 6.149111 7.447539 14.710368 7.029457 44 H 3.252661 3.966344 4.092033 10.983500 4.115274 45 H 2.499610 4.181590 2.757110 9.226343 3.733251 46 H 5.616736 6.922452 2.988355 9.630068 6.632284 47 H 6.621224 7.907319 3.466593 10.528584 7.723576 48 H 6.082925 6.931980 4.178286 11.320444 6.979494 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368281 1.552632 0.000000 14 C 4.789911 2.544334 1.564406 0.000000 15 C 5.876131 3.915064 2.558298 1.532824 0.000000 16 C 5.438837 2.965318 2.520201 1.502948 2.479452 17 C 7.199294 4.781289 4.814820 3.912039 4.671504 18 C 6.650004 4.379661 4.270398 3.668767 4.344783 19 C 10.340052 8.969283 8.934657 8.918500 9.256053 20 C 7.357557 5.361036 5.284903 4.931624 5.474766 21 C 8.350002 6.404371 6.529771 6.143824 6.764962 22 C 9.225806 7.485363 7.597297 7.341601 7.878998 23 C 9.222018 7.678038 7.633462 7.540949 7.927145 24 C 8.331012 6.832330 6.601578 6.595642 6.864896 25 C 7.356223 5.632226 5.345063 5.233728 5.555856 26 C 3.298953 2.513350 1.523503 2.534426 2.996708 27 C 3.692850 3.577503 2.531399 3.620879 3.664966 28 C 4.364697 4.718061 3.806380 4.768736 4.660630 29 C 4.694478 5.077068 4.349244 5.121834 5.100192 30 C 4.385022 4.390929 3.847890 4.419906 4.641347 31 C 3.694937 3.108595 2.562015 3.122309 3.617986 32 H 3.127292 4.449468 5.211947 6.614543 7.613452 33 H 1.081274 2.862498 3.565369 4.867866 5.896555 34 H 4.319631 2.641010 1.922198 2.495930 3.092936 35 H 4.923267 2.742593 2.168247 1.093959 2.155181 36 H 8.120525 5.739790 5.874164 4.948422 5.670967 37 H 8.597211 6.555408 6.819564 6.309402 7.043499 38 H 10.066290 8.347838 8.559946 8.273906 8.859053 39 H 8.576163 7.290366 6.944144 7.072399 7.207117 40 H 6.800653 5.141361 4.625585 4.606931 4.781880 41 H 3.958460 3.814229 2.720999 3.861320 3.816827 42 H 5.527201 6.124725 5.433032 6.173280 6.065535 43 H 5.046037 5.072062 4.696866 5.094051 5.354551 44 H 2.737163 1.091734 2.187177 2.822337 4.230728 45 H 3.304061 1.091687 2.177099 2.725876 4.169097 46 H 6.037642 4.212890 2.775801 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238381 2.824817 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609412 5.698428 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719881 3.028178 2.501873 3.717027 1.401720 22 C 5.975387 4.405043 3.772713 2.451637 2.423069 23 C 6.323327 5.205042 4.268912 1.429535 2.800004 24 C 5.539164 4.940810 3.761740 2.452864 2.422912 25 C 4.155855 3.760959 2.484479 3.718940 1.401057 26 C 3.860922 6.241448 5.756231 10.303396 6.767302 27 C 4.871780 7.237141 6.558568 10.544736 7.379528 28 C 6.126221 8.528820 7.910997 11.881653 8.759517 29 C 6.573415 8.982518 8.552613 12.926359 9.551940 30 C 5.866606 8.207749 7.960498 12.739928 9.094976 31 C 4.524245 6.845499 6.606868 11.496183 7.764935 32 H 6.725873 7.877733 6.987813 8.814047 7.070931 33 H 5.727959 7.630181 7.210907 11.262567 8.065114 34 H 2.456058 4.205520 3.190599 7.111636 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213719 6.603303 2.937504 37 H 4.826281 2.740816 2.728039 4.582953 2.161409 38 H 6.864642 5.070214 4.647975 2.671216 3.407150 39 H 6.181645 5.880378 4.631824 2.673886 3.406765 40 H 3.774277 4.029563 2.682800 4.594299 2.149949 41 H 4.890217 7.137726 6.282737 9.783470 6.917246 42 H 7.638274 10.049646 9.629614 13.945282 10.622947 43 H 6.510040 8.764526 8.659179 13.630708 9.868273 44 H 3.390471 5.145664 5.013286 9.889711 6.133421 45 H 2.544597 3.911633 3.527751 8.134155 4.477008 46 H 2.764362 4.799056 4.188160 8.566951 5.082361 47 H 2.690593 4.481898 4.391377 9.420226 5.574245 48 H 3.434104 5.704716 5.401271 10.236027 6.523399 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038578 9.082103 9.040809 7.933355 6.720676 27 C 8.709869 9.620511 9.380327 8.159998 7.072503 28 C 10.092761 11.004213 10.740712 9.499067 8.435259 29 C 10.848331 11.859494 11.722824 10.536165 9.391076 30 C 10.325751 11.436382 11.462146 10.369961 9.136603 31 C 8.970643 10.104597 10.190683 9.150134 7.885597 32 H 7.840316 8.285833 8.018345 7.258297 6.753855 33 H 9.088039 10.046831 10.095867 9.184319 8.130696 34 H 5.124142 6.015087 5.859976 4.742216 3.554244 35 H 6.800221 8.070050 8.399889 7.542167 6.167032 36 H 2.929719 4.249396 5.271423 5.282822 4.286876 37 H 1.085300 2.133445 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265310 9.061295 8.689757 7.417635 6.431429 42 H 11.926104 12.926445 12.761293 11.554272 10.430808 43 H 11.052164 12.215049 12.324294 11.278371 10.012419 44 H 7.098518 8.256915 8.569990 7.791074 6.554343 45 H 5.418142 6.521647 6.823490 6.103236 4.910232 46 H 6.438659 7.423639 7.301222 6.143025 4.914255 47 H 6.771807 7.924902 8.077494 7.111201 5.801482 48 H 7.828306 8.929706 8.929448 7.816195 6.535062 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654283 5.645081 6.483795 7.257101 7.265000 33 H 3.118539 3.594335 4.004614 4.031080 3.601437 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094463 36 H 7.295120 8.312985 9.599295 10.021853 9.202080 37 H 8.338089 9.150144 10.519349 11.160705 10.513799 38 H 10.060601 10.644236 12.029902 12.855597 12.386458 39 H 8.159326 8.201774 9.487609 10.617671 10.592988 40 H 5.900393 6.136371 7.477041 8.482217 8.319639 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084131 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962247 4.031722 45 H 3.458956 4.487680 5.711454 6.130628 5.424679 46 H 3.320385 3.653679 4.738872 5.444918 5.226998 47 H 4.006636 4.726725 5.642017 5.964146 5.410572 48 H 2.663787 3.188631 3.929216 4.240289 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.514529 0.000000 33 H 3.113085 4.158738 0.000000 34 H 4.433457 4.937933 4.899532 0.000000 35 H 2.823113 7.116706 4.801450 3.496261 0.000000 36 H 7.842278 8.677244 8.558972 5.246691 5.201356 37 H 9.136120 8.297777 9.273404 5.652382 6.812370 38 H 11.039056 9.039910 10.892885 7.038691 8.940020 39 H 9.449572 7.314093 9.450791 5.027467 8.081444 40 H 7.127347 6.394826 7.532653 2.767191 5.623249 41 H 3.368335 5.285876 4.134773 3.165038 4.518034 42 H 3.389608 8.044740 4.798043 6.928783 6.055450 43 H 2.134963 8.058992 4.132729 6.554556 4.565494 44 H 2.791910 5.150434 2.706492 3.631945 2.574909 45 H 4.098064 4.579263 3.799993 2.544911 3.017910 46 H 4.248069 7.374733 6.209556 2.666745 3.061481 47 H 4.429976 8.567319 6.828813 3.905819 2.517676 48 H 3.069208 7.874691 5.717751 3.760563 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310196 0.000000 38 H 4.711490 2.459586 0.000000 39 H 6.297321 4.956762 4.300709 0.000000 40 H 4.757441 4.296996 4.956642 2.475665 0.000000 41 H 8.214715 8.816671 10.106674 7.357399 5.450577 42 H 11.084964 12.244050 13.927713 11.594720 9.501928 43 H 9.709094 11.156507 13.133641 11.554062 9.237573 44 H 6.037495 7.109249 9.066242 8.305803 6.107616 45 H 4.817776 5.517023 7.341591 6.676346 4.594795 46 H 5.810682 6.875706 8.450142 6.369263 4.032584 47 H 5.372575 6.960270 8.855933 7.529276 5.142365 48 H 6.701219 8.108449 9.920197 8.081932 5.695478 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492828 6.401576 6.062553 4.763049 4.394180 47 H 4.895082 6.879770 5.990999 4.921318 4.816776 48 H 3.550836 5.138580 4.553030 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312748 0.0724248 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433883642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000027 0.000018 -0.000024 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2743 2594. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3108 757. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000161 -0.000001196 -0.000000849 2 9 -0.000000088 -0.000000275 -0.000000214 3 9 0.000000978 0.000001387 0.000000634 4 8 0.000000243 0.000000418 0.000000316 5 7 -0.000000613 0.000000060 0.000000872 6 7 -0.000001175 0.000000777 0.000000486 7 7 -0.000000793 0.000001035 0.000001275 8 7 0.000000006 -0.000000291 -0.000000499 9 7 -0.000000266 0.000000011 0.000000265 10 6 -0.000000780 0.000000577 0.000001108 11 6 -0.000001163 0.000000245 0.000000683 12 6 -0.000000288 0.000000256 0.000000180 13 6 -0.000000003 -0.000000220 -0.000000004 14 6 0.000000376 -0.000000182 -0.000000422 15 6 0.000000759 -0.000000289 -0.000000619 16 6 0.000000191 -0.000000681 -0.000000409 17 6 -0.000000223 -0.000001104 -0.000000750 18 6 -0.000000021 -0.000000744 -0.000000463 19 6 -0.000000203 0.000000177 -0.000000073 20 6 -0.000000094 -0.000000518 -0.000000461 21 6 -0.000000470 -0.000000813 -0.000000371 22 6 -0.000000621 -0.000000583 -0.000000256 23 6 -0.000000025 -0.000000366 0.000000012 24 6 0.000000098 0.000000097 -0.000000007 25 6 0.000000112 0.000000011 -0.000000156 26 6 0.000000325 0.000000313 -0.000000036 27 6 0.000000484 0.000000749 0.000000421 28 6 0.000000865 0.000000954 0.000000257 29 6 0.000000676 0.000000728 0.000000304 30 6 0.000000323 0.000000333 0.000000139 31 6 0.000000322 0.000000028 -0.000000142 32 1 -0.000001099 0.000000997 0.000001340 33 1 -0.000000724 0.000000502 0.000000666 34 1 0.000000233 0.000000213 -0.000000010 35 1 0.000000248 -0.000000577 -0.000000505 36 1 -0.000000448 -0.000001366 -0.000000906 37 1 -0.000000662 -0.000001167 -0.000000548 38 1 -0.000000732 -0.000000854 -0.000000293 39 1 0.000000326 0.000000447 0.000000162 40 1 0.000000396 0.000000122 0.000000006 41 1 0.000000630 0.000000922 0.000000405 42 1 0.000000827 0.000000941 0.000000320 43 1 0.000000309 0.000000146 -0.000000047 44 1 -0.000000623 -0.000000340 0.000000127 45 1 -0.000000631 -0.000000309 -0.000000049 46 1 0.000001055 0.000000029 -0.000000461 47 1 0.000001081 -0.000000502 -0.000000894 48 1 0.000001041 -0.000000096 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 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 0.000000369 RMS 0.000000071 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= 1.82D-12 DEPred=-3.52D-11 R=-5.17D-02 Trust test=-5.17D-02 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.09546742D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43177 0.56823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 0.00000 -0.00000 0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R39 2.64640 0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 -0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 0.00000 -0.00000 2.04629 R47 2.61923 0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 0.00000 -0.00000 1.56385 A2 1.86224 0.00000 -0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 -0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 -0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 0.00000 1.91248 A26 1.92535 -0.00000 -0.00000 0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 -0.00000 -0.00000 1.91143 A31 1.90451 0.00000 -0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 -0.00000 0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A41 2.16197 -0.00000 0.00000 -0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 -0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 -0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 -0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 -0.00000 0.00000 2.09732 A53 2.07679 -0.00000 -0.00000 0.00000 -0.00000 2.07678 A54 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 -0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 0.00000 -0.00000 0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A58 2.09724 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 -0.00000 0.00000 2.10812 A64 2.08101 0.00000 0.00000 -0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 -0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 -0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 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D115 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.085077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972144 6.683888 2 9 0 -2.022718 10.800284 2.799956 3 9 0 2.363362 9.401675 -0.057875 4 8 0 1.083669 8.433647 4.451400 5 7 0 1.115801 11.188035 5.100698 6 7 0 2.092483 10.915204 5.989035 7 7 0 2.736817 12.567187 4.584383 8 7 0 -0.483743 7.382292 6.488683 9 7 0 3.757608 4.217038 11.984183 10 6 0 3.038566 11.766996 5.638117 11 6 0 1.518612 12.169521 4.271781 12 6 0 -0.113288 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333690 4.370285 15 6 0 -1.349781 7.107166 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181499 7.280203 8.044548 18 6 0 -0.860941 7.037300 7.767576 19 6 0 2.977493 4.699681 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110909 6.377408 10.061343 22 6 0 0.818112 5.803918 10.912877 23 6 0 2.015369 5.291660 10.394971 24 6 0 2.267378 5.364771 9.019361 25 6 0 1.329201 5.937577 8.175650 26 6 0 0.054296 9.652225 2.721912 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278449 9.746382 0.649447 29 6 0 0.303698 10.525244 0.045849 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979974 11.816132 6.168296 33 1 0 0.898775 12.558103 3.475566 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960732 4.132440 36 1 0 -2.731543 7.071930 8.950879 37 1 0 -1.022423 6.792061 10.479768 38 1 0 0.628987 5.756730 11.979930 39 1 0 3.195417 4.970051 8.619770 40 1 0 1.519396 5.989296 7.109471 41 1 0 1.954080 8.706426 2.404513 42 1 0 0.422941 10.848263 -0.982149 43 1 0 -1.610940 11.481367 0.373714 44 1 0 -0.936750 11.089834 4.817264 45 1 0 -0.268737 10.108206 6.135431 46 1 0 -0.459629 6.501014 3.633321 47 1 0 -2.235849 6.493274 3.632624 48 1 0 -1.352889 7.413210 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895326 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786256 0.000000 5 N 5.428729 3.910763 5.599853 2.830066 0.000000 6 N 5.889399 5.207524 6.239332 3.088714 1.348142 7 N 7.615165 5.381384 5.631207 4.453846 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355310 9 N 9.345455 12.692570 13.184671 9.037288 10.146739 10 C 7.175848 5.882711 6.204431 4.042417 2.078711 11 C 6.595888 4.072112 5.207734 3.765395 1.346356 12 C 4.081849 3.015544 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714439 3.809955 5.600359 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318381 9.529201 4.990238 5.899966 18 C 2.541608 6.339324 8.787723 4.090026 5.314917 19 C 8.186564 11.574897 12.281269 8.002260 9.145348 20 C 3.981020 7.626405 9.492822 4.770565 6.023315 21 C 4.698409 8.714619 10.847432 6.093160 7.018187 22 C 6.072019 9.942509 11.648564 6.981166 7.928351 23 C 6.761971 10.214467 11.237228 6.787207 7.975323 24 C 6.292200 9.307562 9.934888 5.628981 7.112837 25 C 4.977260 7.986198 8.992241 4.490066 6.088364 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681714 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908508 2.342898 3.605784 4.790582 4.731320 31 C 5.588270 1.354314 4.064524 3.680152 3.700753 32 H 7.951301 6.957727 6.870825 4.772580 3.120538 33 H 6.798856 3.475845 4.959159 4.242356 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180709 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227510 10.608648 6.054372 6.824094 37 H 4.422725 8.720433 11.371699 6.593303 7.268493 38 H 6.770982 10.804671 12.696552 8.003211 8.778377 39 H 7.117951 9.751451 9.779219 5.816467 7.441236 40 H 4.918266 7.366417 7.982947 3.637313 5.587928 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131601 43 H 7.345501 2.553446 4.506269 5.759951 5.464937 44 H 4.159691 2.309263 6.124345 3.357273 2.074354 45 H 3.480430 3.831555 6.766399 2.732967 2.038050 46 H 4.210521 4.649889 5.477959 2.605013 5.157842 47 H 3.467496 4.391936 6.575053 3.931239 5.952275 48 H 4.608117 3.475541 4.880064 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393865 0.000000 9 N 9.142203 11.203752 7.629444 0.000000 10 C 1.320518 1.357098 5.688212 9.888956 0.000000 11 C 2.202635 1.319045 5.642840 11.302046 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463701 13 C 3.299931 4.399372 2.972981 10.018960 4.284465 14 C 4.596135 5.887070 2.477995 10.049374 5.713207 15 C 5.726450 6.913523 3.170736 10.356371 6.764269 16 C 4.676545 6.406694 1.303203 8.889420 5.947620 17 C 5.975391 8.007171 2.305106 7.757364 7.291866 18 C 5.188840 7.325041 1.377267 6.860368 6.489282 19 C 8.204587 10.327952 6.484382 1.161955 9.037708 20 C 5.575136 7.814132 2.460772 5.391484 6.785909 21 C 6.483072 8.741854 3.729972 4.830108 7.650607 22 C 7.210651 9.459021 4.874380 3.508066 8.265096 23 C 7.144400 9.338989 5.086785 2.591488 8.099664 24 C 6.326197 8.471376 4.247750 3.511161 7.281211 25 C 5.490051 7.670093 2.867023 4.833461 6.583550 26 C 4.052581 4.377410 4.430649 11.359818 4.677860 27 C 4.432767 4.465469 5.192092 11.536377 4.800254 28 C 5.526300 5.056431 6.541477 12.852865 5.662837 29 C 6.218784 5.539665 7.211680 13.937244 6.347827 30 C 5.954700 5.464540 6.689222 13.801452 6.255247 31 C 4.940243 4.905890 5.362568 12.578086 5.471468 32 H 2.099149 2.149024 6.299711 9.571845 1.081551 33 H 3.231344 2.146615 6.146484 12.253280 3.143435 34 H 3.187579 4.945549 1.946080 8.173041 4.307443 35 H 5.079535 6.140740 3.321554 10.945197 6.141513 36 H 6.842112 8.897589 3.348333 7.711060 8.143230 37 H 6.846140 9.068602 4.070295 5.634067 8.042587 38 H 8.040056 10.272264 5.833902 3.486967 9.063552 39 H 6.594094 8.614589 4.888421 3.493188 7.423835 40 H 5.084129 7.150303 2.517614 5.649187 6.152607 41 H 4.212678 4.502221 4.937283 10.732074 4.582510 42 H 7.168630 6.268572 8.285431 14.940514 7.177290 43 H 6.750386 6.149124 7.447539 14.710363 7.029469 44 H 3.252660 3.966346 4.092033 10.983491 4.115275 45 H 2.499608 4.181590 2.757104 9.226333 3.733251 46 H 5.616737 6.922445 2.988365 9.630085 6.632280 47 H 6.621223 7.907318 3.466598 10.528595 7.723574 48 H 6.082931 6.931983 4.178293 11.320458 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965322 2.520203 1.502948 2.479452 17 C 7.199307 4.781304 4.814826 3.912039 4.671497 18 C 6.650003 4.379666 4.270400 3.668768 4.344784 19 C 10.340023 8.969272 8.934652 8.918501 9.256064 20 C 7.357548 5.361035 5.284903 4.931625 5.474771 21 C 8.350026 6.404395 6.529786 6.143830 6.764961 22 C 9.225820 7.485380 7.597307 7.341605 7.879000 23 C 9.221995 7.678030 7.633458 7.540951 7.927155 24 C 8.330953 6.832298 6.601559 6.595640 6.864912 25 C 7.356167 5.632193 5.345044 5.233725 5.555872 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694482 5.077069 4.349244 5.121834 5.100190 30 C 4.385029 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211948 6.614541 7.613452 33 H 1.081274 2.862498 3.565365 4.867867 5.896552 34 H 4.319619 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742590 2.168246 1.093959 2.155181 36 H 8.120542 5.739806 5.874170 4.948421 5.670958 37 H 8.597269 6.555457 6.819593 6.309412 7.043493 38 H 10.066324 8.347868 8.559964 8.273911 8.859051 39 H 8.576075 7.290315 6.944114 7.072394 7.207138 40 H 6.800564 5.141303 4.625547 4.606925 4.781905 41 H 3.958454 3.814230 2.720998 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065533 43 H 5.046046 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169095 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501874 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429534 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303391 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552614 12.926354 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845505 6.606870 11.496178 7.764936 32 H 6.725867 7.877736 6.987802 8.813997 7.070910 33 H 5.727962 7.630198 7.210910 11.262542 8.065108 34 H 2.456058 4.205523 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783465 6.917244 42 H 7.638275 10.049648 9.629615 13.945277 10.622946 43 H 6.510042 8.764532 8.659182 13.630703 9.868274 44 H 3.390478 5.145683 5.013295 9.889702 6.133423 45 H 2.544598 3.911648 3.527757 8.134146 4.477008 46 H 2.764363 4.799052 4.188164 8.566967 5.082369 47 H 2.690590 4.481884 4.391374 9.420237 5.574247 48 H 3.434104 5.704710 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038592 9.082114 9.040805 7.933338 6.720659 27 C 8.709882 9.620521 9.380323 8.159980 7.072484 28 C 10.092774 11.004223 10.740709 9.499050 8.435242 29 C 10.848344 11.859504 11.722821 10.536148 9.391060 30 C 10.325764 11.436393 11.462143 10.369945 9.136587 31 C 8.970657 10.104608 10.190680 9.150118 7.885581 32 H 7.840335 8.285839 8.018303 7.258210 6.753775 33 H 9.088065 10.046847 10.095848 9.184267 8.130647 34 H 5.124156 6.015096 5.859973 4.742197 3.554222 35 H 6.800226 8.070053 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271427 5.282830 4.286885 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061305 8.689753 7.417616 6.431409 42 H 11.926117 12.926455 12.761290 11.554256 10.430793 43 H 11.052178 12.215059 12.324292 11.278355 10.012404 44 H 7.098545 8.256934 8.569985 7.791046 6.554315 45 H 5.418169 6.521666 6.823484 6.103204 4.910198 46 H 6.438660 7.423644 7.301237 6.143047 4.914277 47 H 6.771796 7.924896 8.077503 7.111223 5.801505 48 H 7.828307 8.929709 8.929459 7.816211 6.535077 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257117 7.265013 33 H 3.118536 3.594325 4.004607 4.031078 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047800 4.094465 36 H 7.295125 8.312987 9.599297 10.021857 9.202085 37 H 8.338117 9.150170 10.519374 11.160731 10.513827 38 H 10.060619 10.644254 12.029920 12.855615 12.386476 39 H 8.159297 8.201743 9.487579 10.617642 10.592960 40 H 5.900359 6.136336 7.477009 8.482187 8.319611 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907409 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320379 3.653672 4.738864 5.444911 5.226992 47 H 4.006636 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188633 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937922 4.899521 0.000000 35 H 2.823114 7.116704 4.801454 3.496261 0.000000 36 H 7.842284 8.677250 8.558993 5.246694 5.201356 37 H 9.136147 8.297834 9.273462 5.652407 6.812379 38 H 11.039074 9.039942 10.892919 7.038707 8.940025 39 H 9.449544 7.313965 9.450711 5.027437 8.081437 40 H 7.127317 6.394706 7.532574 2.767144 5.623241 41 H 3.368335 5.285886 4.134761 3.165038 4.518034 42 H 3.389608 8.044758 4.798041 6.928784 6.055452 43 H 2.134963 8.059005 4.132737 6.554556 4.565496 44 H 2.791909 5.150434 2.706496 3.631944 2.574910 45 H 4.098063 4.579261 3.799995 2.544910 3.017903 46 H 4.248064 7.374731 6.209548 2.666752 3.061480 47 H 4.429977 8.567316 6.828813 3.905822 2.517678 48 H 3.069205 7.874697 5.717750 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310178 0.000000 38 H 4.711483 2.459584 0.000000 39 H 6.297332 4.956762 4.300709 0.000000 40 H 4.757454 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816695 10.106691 7.357367 5.450539 42 H 11.084967 12.244076 13.927730 11.594691 9.501899 43 H 9.709100 11.156535 13.133659 11.554036 9.237547 44 H 6.037516 7.109300 9.066274 8.305758 6.107566 45 H 4.817793 5.517076 7.341623 6.676297 4.594735 46 H 5.810676 6.875702 8.450144 6.369292 4.032618 47 H 5.372558 6.960248 8.855919 7.529308 5.142404 48 H 6.701210 8.108446 9.920198 8.081953 5.695500 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763049 4.394181 47 H 4.895080 6.879770 5.991000 4.921320 4.816773 48 H 3.550839 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434991548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3094. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3094. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 756. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000133 -0.000001137 -0.000000890 2 9 -0.000000021 -0.000000339 -0.000000248 3 9 0.000001047 0.000001376 0.000000587 4 8 0.000000253 0.000000374 0.000000162 5 7 -0.000000675 0.000000421 0.000000470 6 7 -0.000000794 0.000000395 0.000000815 7 7 -0.000001147 0.000000887 0.000001022 8 7 0.000000062 -0.000000410 -0.000000273 9 7 -0.000000216 0.000000078 0.000000223 10 6 -0.000001010 0.000000700 0.000001169 11 6 -0.000000799 0.000000518 0.000000748 12 6 -0.000000544 -0.000000113 0.000000165 13 6 0.000000107 0.000000090 -0.000000010 14 6 0.000000322 -0.000000339 -0.000000414 15 6 0.000000901 -0.000000234 -0.000000606 16 6 0.000000078 -0.000000571 -0.000000533 17 6 -0.000000112 -0.000001131 -0.000000781 18 6 -0.000000064 -0.000000708 -0.000000439 19 6 -0.000000196 -0.000000036 0.000000109 20 6 -0.000000148 -0.000000491 -0.000000429 21 6 -0.000000427 -0.000000770 -0.000000452 22 6 -0.000000492 -0.000000601 -0.000000243 23 6 -0.000000209 -0.000000181 -0.000000103 24 6 0.000000076 0.000000088 -0.000000057 25 6 0.000000104 -0.000000085 -0.000000084 26 6 0.000000316 0.000000299 0.000000071 27 6 0.000000559 0.000000749 0.000000332 28 6 0.000000758 0.000000951 0.000000409 29 6 0.000000673 0.000000753 0.000000263 30 6 0.000000376 0.000000315 0.000000079 31 6 0.000000204 0.000000087 0.000000009 32 1 -0.000001112 0.000000992 0.000001335 33 1 -0.000000691 0.000000419 0.000000764 34 1 0.000000185 0.000000194 0.000000070 35 1 0.000000187 -0.000000576 -0.000000533 36 1 -0.000000405 -0.000001404 -0.000000906 37 1 -0.000000669 -0.000001104 -0.000000550 38 1 -0.000000703 -0.000000826 -0.000000307 39 1 0.000000317 0.000000404 0.000000176 40 1 0.000000369 0.000000113 -0.000000058 41 1 0.000000657 0.000000916 0.000000398 42 1 0.000000817 0.000000934 0.000000340 43 1 0.000000311 0.000000134 -0.000000044 44 1 -0.000000592 -0.000000301 0.000000079 45 1 -0.000000619 -0.000000268 0.000000067 46 1 0.000001023 0.000000024 -0.000000471 47 1 0.000001029 -0.000000512 -0.000000886 48 1 0.000001046 -0.000000075 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 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 0.000000130 RMS 0.000000022 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 3.77D-11 DEPred=-4.09D-11 R=-9.24D-01 Trust test=-9.24D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.58693293D-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= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 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 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.455306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961284 7.972151 6.683890 2 9 0 -2.022718 10.800280 2.799955 3 9 0 2.363366 9.401680 -0.057872 4 8 0 1.083672 8.433649 4.451401 5 7 0 1.115797 11.188039 5.100697 6 7 0 2.092482 10.915211 5.989031 7 7 0 2.736805 12.567200 4.584380 8 7 0 -0.483741 7.382289 6.488683 9 7 0 3.757602 4.217024 11.984183 10 6 0 3.038560 11.767008 5.638112 11 6 0 1.518601 12.169529 4.271781 12 6 0 -0.113289 10.433298 5.104930 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348429 8.333688 4.370285 15 6 0 -1.349774 7.107163 3.450947 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280209 8.044550 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977488 4.699670 11.271011 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110902 6.377421 10.061345 22 6 0 0.818118 5.803928 10.912879 23 6 0 2.015366 5.291653 10.394971 24 6 0 2.267368 5.364749 9.019358 25 6 0 1.329193 5.937558 8.175648 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172049 9.309959 1.960960 28 6 0 1.278452 9.746385 0.649449 29 6 0 0.303700 10.525245 0.045850 30 6 0 -0.815978 10.874529 0.793109 31 6 0 -0.919921 10.436965 2.102815 32 1 0 3.979969 11.816148 6.168290 33 1 0 0.898761 12.558110 3.475567 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960728 4.132438 36 1 0 -2.731540 7.071939 8.950881 37 1 0 -1.022409 6.792088 10.479771 38 1 0 0.628998 5.756751 11.979934 39 1 0 3.195401 4.970015 8.619767 40 1 0 1.519383 5.989266 7.109467 41 1 0 1.954084 8.706430 2.404514 42 1 0 0.422942 10.848264 -0.982148 43 1 0 -1.610941 11.481364 0.373714 44 1 0 -0.936754 11.089831 4.817266 45 1 0 -0.268736 10.108205 6.135432 46 1 0 -0.459621 6.501012 3.633324 47 1 0 -2.235842 6.493270 3.632624 48 1 0 -1.352880 7.413206 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895321 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786257 0.000000 5 N 5.428723 3.910760 5.599852 2.830068 0.000000 6 N 5.889396 5.207522 6.239326 3.088714 1.348142 7 N 7.615159 5.381379 5.631206 4.453850 2.190053 8 N 2.554263 5.259071 7.418986 2.777167 4.355315 9 N 9.345454 12.692573 13.184675 9.037291 10.146752 10 C 7.175844 5.882707 6.204427 4.042420 2.078711 11 C 6.595880 4.072107 5.207736 3.765399 1.346356 12 C 4.081842 3.015544 5.818298 2.420415 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714444 3.809956 5.600360 2.946546 5.045223 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318377 9.529201 4.990237 5.899962 18 C 2.541608 6.339322 8.787724 4.090027 5.314919 19 C 8.186564 11.574899 12.281272 8.002263 9.145360 20 C 3.981020 7.626404 9.492823 4.770566 6.023320 21 C 4.698409 8.714615 10.847428 6.093156 7.018182 22 C 6.072019 9.942505 11.648562 6.981163 7.928350 23 C 6.761970 10.214468 11.237231 6.787209 7.975333 24 C 6.292199 9.307568 9.934895 5.628989 7.112857 25 C 4.977259 7.986204 8.992247 4.490074 6.088384 26 C 5.254869 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825726 3.615655 2.348484 4.938827 5.162390 30 C 6.908505 2.342898 3.605784 4.790581 4.731317 31 C 5.588267 1.354314 4.064524 3.680152 3.700750 32 H 7.951299 6.957723 6.870819 4.772582 3.120538 33 H 6.798846 3.475839 4.959165 4.242360 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180713 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449982 7.227506 10.608647 6.054371 6.824090 37 H 4.422725 8.720424 11.371692 6.593295 7.268477 38 H 6.770983 10.804665 12.696547 8.003206 8.778369 39 H 7.117950 9.751460 9.779231 5.816479 7.441265 40 H 4.918265 7.366426 7.982959 3.637329 5.587959 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131598 43 H 7.345497 2.553446 4.506269 5.759951 5.464934 44 H 4.159680 2.309264 6.124347 3.357273 2.074354 45 H 3.480425 3.831556 6.766399 2.732966 2.038050 46 H 4.210525 4.649891 5.477962 2.605012 5.157844 47 H 3.467504 4.391936 6.575053 3.931238 5.952275 48 H 4.608121 3.475543 4.880063 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400923 6.393872 0.000000 9 N 9.142220 11.203774 7.629444 0.000000 10 C 1.320518 1.357098 5.688220 9.888979 0.000000 11 C 2.202635 1.319045 5.642845 11.302062 2.083065 12 C 2.424727 3.598270 3.370558 10.047386 3.463701 13 C 3.299931 4.399373 2.972982 10.018962 4.284465 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913524 3.170733 10.356366 6.764269 16 C 4.676547 6.406695 1.303203 8.889420 5.947623 17 C 5.975390 8.007168 2.305106 7.757364 7.291865 18 C 5.188844 7.325045 1.377267 6.860368 6.489287 19 C 8.204603 10.327972 6.484382 1.161955 9.037729 20 C 5.575144 7.814141 2.460771 5.391484 6.785919 21 C 6.483069 8.741850 3.729971 4.830108 7.650605 22 C 7.210652 9.459023 4.874379 3.508066 8.265099 23 C 7.144414 9.339006 5.086785 2.591488 8.099682 24 C 6.326223 8.471406 4.247751 3.511161 7.281242 25 C 5.490076 7.670120 2.867024 4.833461 6.583579 26 C 4.052578 4.377408 4.430650 11.359821 4.677857 27 C 4.432763 4.465469 5.192093 11.536380 4.800251 28 C 5.526295 5.056429 6.541478 12.852868 5.662832 29 C 6.218779 5.539660 7.211680 13.937248 6.347821 30 C 5.954696 5.464535 6.689222 13.801455 6.255242 31 C 4.940239 4.905885 5.362568 12.578089 5.471464 32 H 2.099149 2.149025 6.299720 9.571872 1.081551 33 H 3.231344 2.146615 6.146487 12.253294 3.143435 34 H 3.187583 4.945556 1.946081 8.173044 4.307448 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842111 8.897585 3.348333 7.711058 8.143228 37 H 6.846126 9.068585 4.070293 5.634068 8.042572 38 H 8.040050 10.272258 5.833901 3.486967 9.063547 39 H 6.594130 8.614632 4.888422 3.493188 7.423879 40 H 5.084167 7.150342 2.517616 5.649187 6.152649 41 H 4.212674 4.502223 4.937284 10.732077 4.582509 42 H 7.168625 6.268568 8.285432 14.940517 7.177284 43 H 6.750382 6.149117 7.447539 14.710366 7.029462 44 H 3.252660 3.966345 4.092032 10.983495 4.115275 45 H 2.499608 4.181589 2.757106 9.226338 3.733251 46 H 5.616737 6.922448 2.988361 9.630078 6.632282 47 H 6.621224 7.907318 3.466596 10.528590 7.723576 48 H 6.082929 6.931982 4.178290 11.320452 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199303 4.781298 4.814824 3.912039 4.671499 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340037 8.969278 8.934654 8.918501 9.256059 20 C 7.357554 5.361036 5.284903 4.931625 5.474769 21 C 8.350021 6.404388 6.529782 6.143828 6.764961 22 C 9.225819 7.485376 7.597304 7.341604 7.878998 23 C 9.222007 7.678034 7.633460 7.540950 7.927151 24 C 8.330977 6.832310 6.601566 6.595640 6.864906 25 C 7.356189 5.632205 5.345051 5.233726 5.555866 26 C 3.298953 2.513350 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664965 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694480 5.077069 4.349244 5.121834 5.100190 30 C 4.385025 4.390930 3.847890 4.419906 4.641346 31 C 3.694940 3.108596 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319625 2.641009 1.922198 2.495931 3.092939 35 H 4.923268 2.742591 2.168247 1.093959 2.155181 36 H 8.120536 5.739800 5.874168 4.948421 5.670961 37 H 8.597252 6.555442 6.819584 6.309409 7.043494 38 H 10.066317 8.347859 8.559959 8.273909 8.859051 39 H 8.576109 7.290333 6.944124 7.072396 7.207130 40 H 6.800597 5.141323 4.625560 4.606927 4.781896 41 H 3.958458 3.814230 2.720998 3.861319 3.816826 42 H 5.527204 6.124726 5.433032 6.173280 6.065533 43 H 5.046041 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822338 4.230728 45 H 3.304062 1.091687 2.177098 2.725875 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756233 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544735 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573416 8.982520 8.552614 12.926357 9.551940 30 C 5.866607 8.207752 7.960499 12.739926 9.094976 31 C 4.524246 6.845503 6.606869 11.496181 7.764935 32 H 6.725871 7.877737 6.987810 8.814023 7.070922 33 H 5.727961 7.630192 7.210909 11.262554 8.065112 34 H 2.456058 4.205522 3.190600 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510041 8.764529 8.659181 13.630706 9.868274 44 H 3.390474 5.145675 5.013291 9.889706 6.133422 45 H 2.544598 3.911643 3.527755 8.134150 4.477008 46 H 2.764362 4.799053 4.188163 8.566960 5.082366 47 H 2.690591 4.481888 4.391374 9.420232 5.574245 48 H 3.434104 5.704712 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082111 9.040807 7.933345 6.720665 27 C 8.709878 9.620519 9.380325 8.159987 7.072491 28 C 10.092770 11.004221 10.740711 9.499057 8.435248 29 C 10.848340 11.859501 11.722823 10.536155 9.391066 30 C 10.325760 11.436390 11.462145 10.369951 9.136593 31 C 8.970653 10.104605 10.190682 9.150124 7.885587 32 H 7.840335 8.285844 8.018325 7.258247 6.753808 33 H 9.088058 10.046844 10.095858 9.184288 8.130666 34 H 5.124152 6.015094 5.859975 4.742204 3.554230 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061302 8.689755 7.417623 6.431417 42 H 11.926113 12.926452 12.761292 11.554262 10.430798 43 H 11.052174 12.215056 12.324293 11.278361 10.012410 44 H 7.098536 8.256927 8.569987 7.791056 6.554324 45 H 5.418160 6.521661 6.823487 6.103215 4.910210 46 H 6.438659 7.423642 7.301231 6.143039 4.914269 47 H 6.771798 7.924896 8.077499 7.111214 5.801496 48 H 7.828306 8.929708 8.929454 7.816204 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654287 5.645088 6.483804 7.257110 7.265007 33 H 3.118537 3.594330 4.004611 4.031079 3.601438 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295123 8.312987 9.599296 10.021855 9.202083 37 H 8.338108 9.150162 10.519366 11.160722 10.513818 38 H 10.060614 10.644249 12.029915 12.855610 12.386471 39 H 8.159308 8.201754 9.487590 10.617653 10.592970 40 H 5.900371 6.136348 7.477020 8.482197 8.319621 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962247 4.031722 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320381 3.653674 4.738867 5.444913 5.226994 47 H 4.006636 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240288 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937928 4.899526 0.000000 35 H 2.823114 7.116705 4.801451 3.496261 0.000000 36 H 7.842282 8.677251 8.558984 5.246693 5.201356 37 H 9.136138 8.297821 9.273444 5.652400 6.812376 38 H 11.039068 9.039939 10.892910 7.038703 8.940023 39 H 9.449554 7.314015 9.450742 5.027448 8.081439 40 H 7.127327 6.394751 7.532603 2.767160 5.623243 41 H 3.368335 5.285883 4.134767 3.165038 4.518033 42 H 3.389608 8.044750 4.798042 6.928784 6.055451 43 H 2.134963 8.058999 4.132732 6.554556 4.565495 44 H 2.791910 5.150434 2.706494 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017906 46 H 4.248066 7.374733 6.209551 2.666749 3.061480 47 H 4.429977 8.567318 6.828813 3.905820 2.517677 48 H 3.069207 7.874695 5.717751 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816688 10.106686 7.357379 5.450552 42 H 11.084966 12.244068 13.927725 11.594702 9.501909 43 H 9.709098 11.156526 13.133654 11.554046 9.237556 44 H 6.037507 7.109282 9.066264 8.305773 6.107582 45 H 4.817787 5.517059 7.341613 6.676314 4.594755 46 H 5.810678 6.875702 8.450142 6.369281 4.032606 47 H 5.372564 6.960254 8.855922 7.529296 5.142390 48 H 6.701213 8.108447 9.920197 8.081945 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492824 6.401571 6.062549 4.763049 4.394180 47 H 4.895080 6.879770 5.991000 4.921319 4.816774 48 H 3.550837 5.138579 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433830566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000003 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1110 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2100 286. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000156 -0.000001167 -0.000000844 2 9 -0.000000069 -0.000000313 -0.000000225 3 9 0.000001012 0.000001380 0.000000610 4 8 0.000000268 0.000000374 0.000000199 5 7 -0.000000698 0.000000198 0.000000621 6 7 -0.000000921 0.000000571 0.000000680 7 7 -0.000000919 0.000000902 0.000001101 8 7 0.000000068 -0.000000363 -0.000000369 9 7 -0.000000272 0.000000104 0.000000189 10 6 -0.000000973 0.000000695 0.000001135 11 6 -0.000000882 0.000000454 0.000000826 12 6 -0.000000435 -0.000000024 0.000000163 13 6 0.000000077 0.000000010 0.000000015 14 6 0.000000330 -0.000000301 -0.000000428 15 6 0.000000865 -0.000000237 -0.000000598 16 6 0.000000156 -0.000000621 -0.000000479 17 6 -0.000000220 -0.000001127 -0.000000743 18 6 -0.000000072 -0.000000686 -0.000000507 19 6 -0.000000059 -0.000000090 0.000000196 20 6 -0.000000146 -0.000000512 -0.000000376 21 6 -0.000000450 -0.000000792 -0.000000431 22 6 -0.000000625 -0.000000567 -0.000000230 23 6 -0.000000202 -0.000000196 -0.000000091 24 6 0.000000128 0.000000098 -0.000000112 25 6 0.000000090 -0.000000032 -0.000000137 26 6 0.000000316 0.000000291 0.000000071 27 6 0.000000568 0.000000738 0.000000327 28 6 0.000000785 0.000000961 0.000000352 29 6 0.000000674 0.000000740 0.000000282 30 6 0.000000380 0.000000317 0.000000073 31 6 0.000000229 0.000000097 -0.000000057 32 1 -0.000001135 0.000000995 0.000001311 33 1 -0.000000739 0.000000468 0.000000678 34 1 0.000000189 0.000000207 0.000000049 35 1 0.000000188 -0.000000569 -0.000000531 36 1 -0.000000403 -0.000001390 -0.000000931 37 1 -0.000000653 -0.000001141 -0.000000552 38 1 -0.000000701 -0.000000854 -0.000000289 39 1 0.000000360 0.000000415 0.000000178 40 1 0.000000391 0.000000128 -0.000000054 41 1 0.000000658 0.000000911 0.000000407 42 1 0.000000818 0.000000933 0.000000345 43 1 0.000000311 0.000000138 -0.000000041 44 1 -0.000000621 -0.000000293 0.000000074 45 1 -0.000000633 -0.000000291 0.000000047 46 1 0.000001037 0.000000023 -0.000000466 47 1 0.000001040 -0.000000509 -0.000000886 48 1 0.000001044 -0.000000076 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 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 0.000000181 RMS 0.000000036 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= 1.36D-12 DEPred=-1.46D-12 R=-9.37D-01 Trust test=-9.37D-01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.12419031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 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2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.750767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972132 6.683886 2 9 0 -2.022714 10.800296 2.799960 3 9 0 2.363349 9.401659 -0.057882 4 8 0 1.083665 8.433643 4.451397 5 7 0 1.115813 11.188028 5.100697 6 7 0 2.092491 10.915193 5.989037 7 7 0 2.736840 12.567165 4.584379 8 7 0 -0.483745 7.382300 6.488687 9 7 0 3.757617 4.217060 11.984188 10 6 0 3.038582 11.766976 5.638117 11 6 0 1.518633 12.169507 4.271777 12 6 0 -0.113281 10.433299 5.104929 13 6 0 -0.057447 9.194438 4.170707 14 6 0 -1.348436 8.333697 4.370288 15 6 0 -1.349796 7.107174 3.450947 16 6 0 -1.467940 7.888971 5.800949 17 6 0 -2.181506 7.280190 8.044545 18 6 0 -0.860945 7.037299 7.767577 19 6 0 2.977500 4.699700 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110931 6.377368 10.061338 22 6 0 0.818093 5.803883 10.912873 23 6 0 2.015374 5.291674 10.394973 24 6 0 2.267402 5.364826 9.019369 25 6 0 1.329221 5.937626 8.175658 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172039 9.309949 1.960954 28 6 0 1.278440 9.746374 0.649442 29 6 0 0.303693 10.525240 0.045847 30 6 0 -0.815980 10.874534 0.793109 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979989 11.816107 6.168298 33 1 0 0.898800 12.558091 3.475559 34 1 0 0.937434 8.020063 5.322183 35 1 0 -2.212722 8.960744 4.132447 36 1 0 -2.731553 7.071912 8.950872 37 1 0 -1.022465 6.791981 10.479760 38 1 0 0.628952 5.756662 11.979922 39 1 0 3.195459 4.970143 8.619783 40 1 0 1.519433 5.989376 7.109483 41 1 0 1.954071 8.706414 2.404507 42 1 0 0.422934 10.848259 -0.982152 43 1 0 -1.610939 11.481375 0.373717 44 1 0 -0.936740 11.089841 4.817265 45 1 0 -0.268732 10.108207 6.135430 46 1 0 -0.459644 6.501019 3.633316 47 1 0 -2.235865 6.493285 3.632630 48 1 0 -1.352909 7.413219 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895337 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428746 3.910765 5.599857 2.830064 0.000000 6 N 5.889413 5.207526 6.239342 3.088715 1.348142 7 N 7.615183 5.381388 5.631209 4.453839 2.190054 8 N 2.554263 5.259071 7.418984 2.777165 4.355303 9 N 9.345457 12.692567 13.184670 9.037285 10.146722 10 C 7.175862 5.882714 6.204440 4.042414 2.078711 11 C 6.595906 4.072115 5.207733 3.765388 1.346356 12 C 4.081866 3.015544 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840993 15 C 3.714428 3.809954 5.600356 2.946549 5.045223 16 C 1.736837 4.217763 7.161907 2.937455 4.248518 17 C 1.714132 6.318388 9.529201 4.990241 5.899978 18 C 2.541609 6.339327 8.787723 4.090028 5.314919 19 C 8.186566 11.574894 12.281267 8.002258 9.145332 20 C 3.981020 7.626406 9.492822 4.770565 6.023310 21 C 4.698408 8.714633 10.847443 6.093174 7.018213 22 C 6.072019 9.942519 11.648574 6.981177 7.928369 23 C 6.761972 10.214465 11.237227 6.787205 7.975309 24 C 6.292202 9.307549 9.934874 5.628964 7.112793 25 C 4.977262 7.986185 8.992226 4.490046 6.088320 26 C 5.254877 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585367 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348484 4.938827 5.162397 30 C 6.908514 2.342898 3.605784 4.790582 4.731323 31 C 5.588277 1.354314 4.064524 3.680152 3.700756 32 H 7.951314 6.957730 6.870837 4.772578 3.120538 33 H 6.798876 3.475849 4.959151 4.242347 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180704 35 H 2.836821 2.279380 6.220425 3.353466 4.120370 36 H 2.449981 7.227518 10.608648 6.054376 6.824110 37 H 4.422724 8.720459 11.371722 6.593329 7.268546 38 H 6.770981 10.804688 12.696569 8.003229 8.778411 39 H 7.117954 9.751428 9.779193 5.816437 7.441168 40 H 4.918270 7.366392 7.982919 3.637272 5.587853 41 H 6.558436 4.511712 2.591184 2.240931 3.759060 42 H 8.859642 4.504206 2.590779 5.982507 6.131605 43 H 7.345507 2.553446 4.506269 5.759952 5.464940 44 H 4.159712 2.309263 6.124345 3.357273 2.074355 45 H 3.480448 3.831553 6.766401 2.732967 2.038050 46 H 4.210512 4.649887 5.477952 2.605013 5.157841 47 H 3.467478 4.391937 6.575051 3.931240 5.952275 48 H 4.608106 3.475539 4.880064 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400906 6.393855 0.000000 9 N 9.142181 11.203724 7.629445 0.000000 10 C 1.320518 1.357098 5.688202 9.888926 0.000000 11 C 2.202635 1.319045 5.642833 11.302024 2.083065 12 C 2.424727 3.598270 3.370552 10.047372 3.463701 13 C 3.299933 4.399370 2.972979 10.018957 4.284465 14 C 4.596134 5.887068 2.477995 10.049376 5.713206 15 C 5.726452 6.913521 3.170742 10.356381 6.764269 16 C 4.676544 6.406693 1.303203 8.889421 5.947619 17 C 5.975400 8.007183 2.305106 7.757366 7.291876 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204565 10.327925 6.484383 1.161955 9.037680 20 C 5.575128 7.814124 2.460772 5.391485 6.785899 21 C 6.483098 8.741881 3.729976 4.830108 7.650633 22 C 7.210668 9.459038 4.874383 3.508066 8.265113 23 C 7.144382 9.338967 5.086786 2.591488 8.099640 24 C 6.326142 8.471316 4.247748 3.511162 7.281147 25 C 5.489997 7.670037 2.867020 4.833462 6.583490 26 C 4.052586 4.377411 4.430648 11.359815 4.677864 27 C 4.432775 4.465470 5.192092 11.536375 4.800260 28 C 5.526309 5.056434 6.541477 12.852863 5.662845 29 C 6.218792 5.539669 7.211679 13.937242 6.347835 30 C 5.954706 5.464545 6.689222 13.801449 6.255254 31 C 4.940247 4.905893 5.362568 12.578083 5.471473 32 H 2.099149 2.149025 6.299699 9.571810 1.081551 33 H 3.231344 2.146615 6.146478 12.253261 3.143435 34 H 3.187575 4.945540 1.946078 8.173039 4.307435 35 H 5.079533 6.140739 3.321553 10.945197 6.141512 36 H 6.842125 8.897606 3.348333 7.711064 8.143244 37 H 6.846197 9.068662 4.070302 5.634066 8.042647 38 H 8.040093 10.272303 5.833906 3.486967 9.063591 39 H 6.594011 8.614497 4.888416 3.493190 7.423738 40 H 5.084040 7.150212 2.517607 5.649188 6.152511 41 H 4.212687 4.502219 4.937282 10.732072 4.582515 42 H 7.168639 6.268578 8.285431 14.940511 7.177299 43 H 6.750391 6.149130 7.447539 14.710361 7.029475 44 H 3.252659 3.966347 4.092031 10.983483 4.115275 45 H 2.499606 4.181590 2.757099 9.226325 3.733250 46 H 5.616739 6.922439 2.988374 9.630100 6.632279 47 H 6.621223 7.907316 3.466602 10.528606 7.723573 48 H 6.082936 6.931983 4.178298 11.320470 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965325 2.520204 1.502949 2.479451 17 C 7.199321 4.781317 4.814831 3.912039 4.671490 18 C 6.650005 4.379670 4.270402 3.668769 4.344785 19 C 10.340002 8.969264 8.934649 8.918503 9.256073 20 C 7.357543 5.361035 5.284903 4.931626 5.474775 21 C 8.350053 6.404418 6.529800 6.143834 6.764960 22 C 9.225837 7.485396 7.597318 7.341609 7.879001 23 C 9.221978 7.678024 7.633456 7.540952 7.927163 24 C 8.330905 6.832269 6.601543 6.595637 6.864927 25 C 7.356120 5.632163 5.345026 5.233722 5.555886 26 C 3.298952 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531400 3.620877 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660625 29 C 4.694484 5.077070 4.349244 5.121834 5.100187 30 C 4.385032 4.390930 3.847890 4.419906 4.641343 31 C 3.694945 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862499 3.565362 4.867866 5.896549 34 H 4.319611 2.641006 1.922197 2.495931 3.092946 35 H 4.923269 2.742589 2.168246 1.093959 2.155181 36 H 8.120559 5.739821 5.874176 4.948420 5.670950 37 H 8.597326 6.555502 6.819619 6.309421 7.043487 38 H 10.066361 8.347896 8.559982 8.273917 8.859049 39 H 8.575998 7.290270 6.944087 7.072389 7.207157 40 H 6.800485 5.141249 4.625513 4.606919 4.781928 41 H 3.958450 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065530 43 H 5.046050 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037630 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800006 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756235 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528824 7.910998 11.881646 8.759516 29 C 6.573416 8.982524 8.552615 12.926352 9.551940 30 C 5.866609 8.207758 7.960502 12.739921 9.094977 31 C 4.524248 6.845510 6.606873 11.496176 7.764936 32 H 6.725865 7.877745 6.987799 8.813963 7.070897 33 H 5.727965 7.630214 7.210913 11.262524 8.065105 34 H 2.456059 4.205526 3.190602 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603312 2.937508 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137726 6.282737 9.783462 6.917243 42 H 7.638276 10.049651 9.629617 13.945275 10.622947 43 H 6.510044 8.764537 8.659184 13.630701 9.868275 44 H 3.390483 5.145699 5.013301 9.889695 6.133424 45 H 2.544600 3.911663 3.527761 8.134138 4.477007 46 H 2.764363 4.799047 4.188168 8.566980 5.082377 47 H 2.690587 4.481871 4.391371 9.420246 5.574249 48 H 3.434103 5.704703 5.401274 10.236050 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038606 9.082124 9.040804 7.933323 6.720643 27 C 8.709895 9.620531 9.380321 8.159965 7.072468 28 C 10.092787 11.004234 10.740707 9.499035 8.435227 29 C 10.848356 11.859514 11.722819 10.536134 9.391046 30 C 10.325777 11.436403 11.462142 10.369931 9.136573 31 C 8.970671 10.104618 10.190678 9.150104 7.885567 32 H 7.840361 8.285856 8.018274 7.258139 6.753710 33 H 9.088090 10.046864 10.095833 9.184223 8.130606 34 H 5.124169 6.015106 5.859971 4.742181 3.554203 35 H 6.800229 8.070055 8.399887 7.542158 6.167022 36 H 2.929707 4.249391 5.271431 5.282838 4.286893 37 H 1.085299 2.133442 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265335 9.061315 8.689751 7.417600 6.431392 42 H 11.926129 12.926465 12.761288 11.554242 10.430779 43 H 11.052191 12.215069 12.324290 11.278342 10.012391 44 H 7.098568 8.256950 8.569979 7.791020 6.554289 45 H 5.418194 6.521683 6.823477 6.103175 4.910166 46 H 6.438661 7.423649 7.301249 6.143067 4.914297 47 H 6.771785 7.924889 8.077511 7.111243 5.801525 48 H 7.828307 8.929713 8.929468 7.816225 6.535090 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654295 5.645100 6.483820 7.257127 7.265021 33 H 3.118531 3.594318 4.004600 4.031074 3.601440 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047801 4.094467 36 H 7.295129 8.312989 9.599298 10.021859 9.202089 37 H 8.338142 9.150194 10.519398 11.160755 10.513852 38 H 10.060637 10.644271 12.029938 12.855632 12.386494 39 H 8.159271 8.201716 9.487554 10.617618 10.592936 40 H 5.900329 6.136305 7.476980 8.482160 8.319585 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653666 4.738857 5.444904 5.226986 47 H 4.006636 4.726722 5.642015 5.964145 5.410573 48 H 2.663788 3.188633 3.929216 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937915 4.899512 0.000000 35 H 2.823116 7.116702 4.801456 3.496261 0.000000 36 H 7.842290 8.677263 8.559011 5.246697 5.201355 37 H 9.136173 8.297896 9.273516 5.652431 6.812388 38 H 11.039091 9.039983 10.892954 7.038723 8.940029 39 H 9.449520 7.313856 9.450642 5.027410 8.081430 40 H 7.127290 6.394603 7.532503 2.767101 5.623233 41 H 3.368335 5.285893 4.134751 3.165038 4.518033 42 H 3.389608 8.044769 4.798038 6.928784 6.055453 43 H 2.134963 8.059013 4.132739 6.554556 4.565498 44 H 2.791909 5.150434 2.706500 3.631943 2.574909 45 H 4.098062 4.579260 3.799997 2.544907 3.017899 46 H 4.248060 7.374730 6.209540 2.666757 3.061480 47 H 4.429978 8.567315 6.828812 3.905824 2.517679 48 H 3.069204 7.874701 5.717747 3.760578 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310160 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297342 4.956761 4.300709 0.000000 40 H 4.757465 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816719 10.106709 7.357338 5.450505 42 H 11.084970 12.244100 13.927748 11.594667 9.501874 43 H 9.709106 11.156560 13.133676 11.554013 9.237523 44 H 6.037534 7.109346 9.066303 8.305716 6.107519 45 H 4.817810 5.517125 7.341653 6.676251 4.594680 46 H 5.810670 6.875698 8.450144 6.369318 4.032649 47 H 5.372543 6.960226 8.855906 7.529338 5.142440 48 H 6.701202 8.108443 9.920199 8.081972 5.695521 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511426 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492816 6.401561 6.062542 4.763050 4.394181 47 H 4.895078 6.879769 5.991001 4.921322 4.816771 48 H 3.550841 5.138576 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435104495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000018 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1400 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3140 1527. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000086 -0.000001123 -0.000000852 2 9 -0.000000035 -0.000000367 -0.000000238 3 9 0.000001073 0.000001372 0.000000566 4 8 0.000000262 0.000000305 0.000000106 5 7 -0.000000710 0.000000395 0.000000508 6 7 -0.000000716 0.000000309 0.000000685 7 7 -0.000000951 0.000000814 0.000001089 8 7 0.000000104 -0.000000397 -0.000000356 9 7 -0.000000252 0.000000185 0.000000125 10 6 -0.000001182 0.000000844 0.000001160 11 6 -0.000000756 0.000000493 0.000000877 12 6 -0.000000535 -0.000000208 0.000000187 13 6 0.000000175 0.000000277 -0.000000006 14 6 0.000000235 -0.000000470 -0.000000409 15 6 0.000001003 -0.000000174 -0.000000567 16 6 0.000000135 -0.000000567 -0.000000522 17 6 -0.000000325 -0.000001108 -0.000000751 18 6 -0.000000106 -0.000000628 -0.000000574 19 6 -0.000000264 -0.000000157 0.000000172 20 6 -0.000000105 -0.000000548 -0.000000192 21 6 -0.000000433 -0.000000747 -0.000000446 22 6 -0.000000341 -0.000000662 -0.000000293 23 6 -0.000000257 -0.000000096 -0.000000092 24 6 0.000000106 0.000000068 0.000000047 25 6 0.000000141 -0.000000143 -0.000000137 26 6 0.000000295 0.000000288 0.000000168 27 6 0.000000620 0.000000739 0.000000262 28 6 0.000000706 0.000000941 0.000000505 29 6 0.000000665 0.000000776 0.000000240 30 6 0.000000423 0.000000303 0.000000019 31 6 0.000000190 0.000000108 0.000000074 32 1 -0.000001169 0.000000997 0.000001295 33 1 -0.000000773 0.000000451 0.000000657 34 1 0.000000167 0.000000204 0.000000081 35 1 0.000000137 -0.000000581 -0.000000557 36 1 -0.000000346 -0.000001438 -0.000000915 37 1 -0.000000662 -0.000001079 -0.000000575 38 1 -0.000000690 -0.000000818 -0.000000329 39 1 0.000000311 0.000000395 0.000000179 40 1 0.000000346 0.000000131 -0.000000112 41 1 0.000000672 0.000000914 0.000000395 42 1 0.000000809 0.000000927 0.000000353 43 1 0.000000305 0.000000132 -0.000000041 44 1 -0.000000608 -0.000000264 0.000000024 45 1 -0.000000626 -0.000000239 0.000000117 46 1 0.000000995 0.000000023 -0.000000484 47 1 0.000001001 -0.000000516 -0.000000887 48 1 0.000001052 -0.000000061 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 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 0.000000132 RMS 0.000000035 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= -3.27D-11 DEPred=-1.75D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.86308139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97791 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55026 0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 -0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 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0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.489840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972148 6.683889 2 9 0 -2.022718 10.800282 2.799956 3 9 0 2.363364 9.401678 -0.057874 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115799 11.188037 5.100697 6 7 0 2.092483 10.915208 5.989032 7 7 0 2.736809 12.567196 4.584381 8 7 0 -0.483742 7.382290 6.488683 9 7 0 3.757605 4.217029 11.984183 10 6 0 3.038562 11.767004 5.638114 11 6 0 1.518605 12.169526 4.271781 12 6 0 -0.113289 10.433298 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333689 4.370285 15 6 0 -1.349776 7.107164 3.450946 16 6 0 -1.467935 7.888966 5.800947 17 6 0 -2.181497 7.280206 8.044549 18 6 0 -0.860940 7.037301 7.767577 19 6 0 2.977489 4.699674 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110904 6.377417 10.061344 22 6 0 0.818116 5.803925 10.912878 23 6 0 2.015367 5.291656 10.394971 24 6 0 2.267371 5.364757 9.019359 25 6 0 1.329196 5.937565 8.175649 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172048 9.309958 1.960959 28 6 0 1.278450 9.746384 0.649448 29 6 0 0.303699 10.525244 0.045850 30 6 0 -0.815979 10.874530 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979971 11.816142 6.168292 33 1 0 0.898766 12.558107 3.475567 34 1 0 0.937439 8.020064 5.322185 35 1 0 -2.212719 8.960729 4.132438 36 1 0 -2.731541 7.071935 8.950880 37 1 0 -1.022414 6.792079 10.479770 38 1 0 0.628994 5.756744 11.979933 39 1 0 3.195407 4.970028 8.619768 40 1 0 1.519388 5.989277 7.109469 41 1 0 1.954083 8.706428 2.404514 42 1 0 0.422941 10.848264 -0.982149 43 1 0 -1.610941 11.481365 0.373715 44 1 0 -0.936753 11.089832 4.817265 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459624 6.501012 3.633323 47 1 0 -2.235844 6.493272 3.632623 48 1 0 -1.352882 7.413208 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895322 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428725 3.910761 5.599853 2.830067 0.000000 6 N 5.889398 5.207522 6.239328 3.088713 1.348142 7 N 7.615161 5.381380 5.631207 4.453849 2.190054 8 N 2.554263 5.259070 7.418985 2.777167 4.355313 9 N 9.345455 12.692571 13.184674 9.037290 10.146747 10 C 7.175845 5.882708 6.204428 4.042419 2.078711 11 C 6.595883 4.072109 5.207735 3.765397 1.346356 12 C 4.081845 3.015544 5.818298 2.420415 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840993 15 C 3.714442 3.809955 5.600359 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318378 9.529200 4.990237 5.899964 18 C 2.541608 6.339322 8.787723 4.090026 5.314918 19 C 8.186564 11.574898 12.281272 8.002263 9.145356 20 C 3.981020 7.626403 9.492823 4.770565 6.023318 21 C 4.698409 8.714615 10.847430 6.093157 7.018183 22 C 6.072019 9.942506 11.648563 6.981164 7.928350 23 C 6.761970 10.214467 11.237230 6.787208 7.975329 24 C 6.292199 9.307565 9.934893 5.628986 7.112850 25 C 4.977259 7.986201 8.992245 4.490071 6.088377 26 C 5.254870 2.374472 3.622399 2.352800 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585364 4.078370 1.340210 4.026917 4.681713 29 C 7.825726 3.615655 2.348484 4.938827 5.162391 30 C 6.908506 2.342898 3.605784 4.790581 4.731317 31 C 5.588267 1.354314 4.064524 3.680152 3.700751 32 H 7.951300 6.957724 6.870822 4.772582 3.120538 33 H 6.798849 3.475841 4.959163 4.242359 2.136643 34 H 4.129962 4.780562 5.734732 0.975039 3.180712 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449982 7.227507 10.608647 6.054372 6.824092 37 H 4.422725 8.720426 11.371694 6.593297 7.268482 38 H 6.770982 10.804666 12.696549 8.003208 8.778372 39 H 7.117950 9.751456 9.779227 5.816475 7.441255 40 H 4.918265 7.366422 7.982955 3.637324 5.587948 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131599 43 H 7.345498 2.553446 4.506269 5.759951 5.464935 44 H 4.159685 2.309263 6.124346 3.357273 2.074354 45 H 3.480427 3.831555 6.766399 2.732967 2.038050 46 H 4.210523 4.649890 5.477961 2.605012 5.157843 47 H 3.467502 4.391934 6.575052 3.931239 5.952275 48 H 4.608120 3.475542 4.880062 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400920 6.393869 0.000000 9 N 9.142213 11.203766 7.629444 0.000000 10 C 1.320517 1.357098 5.688217 9.888970 0.000000 11 C 2.202635 1.319045 5.642843 11.302056 2.083065 12 C 2.424727 3.598270 3.370557 10.047384 3.463701 13 C 3.299930 4.399372 2.972981 10.018961 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913523 3.170734 10.356368 6.764269 16 C 4.676546 6.406694 1.303203 8.889420 5.947622 17 C 5.975391 8.007169 2.305106 7.757364 7.291866 18 C 5.188843 7.325044 1.377267 6.860368 6.489285 19 C 8.204597 10.327965 6.484383 1.161955 9.037722 20 C 5.575141 7.814138 2.460772 5.391484 6.785915 21 C 6.483069 8.741851 3.729971 4.830108 7.650605 22 C 7.210651 9.459022 4.874379 3.508066 8.265097 23 C 7.144409 9.339000 5.086785 2.591488 8.099676 24 C 6.326214 8.471395 4.247751 3.511161 7.281231 25 C 5.490067 7.670110 2.867024 4.833461 6.583569 26 C 4.052578 4.377409 4.430649 11.359819 4.677858 27 C 4.432764 4.465469 5.192093 11.536379 4.800252 28 C 5.526296 5.056430 6.541477 12.852867 5.662834 29 C 6.218780 5.539662 7.211680 13.937246 6.347824 30 C 5.954697 5.464537 6.689221 13.801453 6.255243 31 C 4.940240 4.905887 5.362568 12.578088 5.471465 32 H 2.099149 2.149024 6.299716 9.571862 1.081551 33 H 3.231344 2.146615 6.146485 12.253289 3.143435 34 H 3.187581 4.945553 1.946080 8.173043 4.307446 35 H 5.079536 6.140739 3.321554 10.945198 6.141514 36 H 6.842112 8.897587 3.348333 7.711059 8.143229 37 H 6.846130 9.068591 4.070293 5.634068 8.042576 38 H 8.040052 10.272260 5.833901 3.486968 9.063548 39 H 6.594117 8.614617 4.888422 3.493188 7.423863 40 H 5.084153 7.150329 2.517615 5.649187 6.152634 41 H 4.212675 4.502222 4.937284 10.732076 4.582509 42 H 7.168627 6.268570 8.285431 14.940516 7.177286 43 H 6.750383 6.149120 7.447539 14.710365 7.029465 44 H 3.252660 3.966345 4.092032 10.983493 4.115274 45 H 2.499608 4.181590 2.757106 9.226336 3.733251 46 H 5.616737 6.922447 2.988362 9.630081 6.632282 47 H 6.621223 7.907318 3.466597 10.528593 7.723575 48 H 6.082929 6.931981 4.178291 11.320454 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199305 4.781300 4.814824 3.912039 4.671498 18 C 6.650004 4.379664 4.270399 3.668768 4.344783 19 C 10.340032 8.969276 8.934654 8.918502 9.256061 20 C 7.357551 5.361036 5.284903 4.931625 5.474770 21 C 8.350022 6.404390 6.529783 6.143828 6.764961 22 C 9.225819 7.485377 7.597305 7.341604 7.878999 23 C 9.222002 7.678033 7.633459 7.540950 7.927152 24 C 8.330969 6.832306 6.601564 6.595640 6.864909 25 C 7.356181 5.632201 5.345048 5.233725 5.555868 26 C 3.298953 2.513350 1.523503 2.534425 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660627 29 C 4.694481 5.077069 4.349244 5.121834 5.100189 30 C 4.385026 4.390930 3.847890 4.419905 4.641345 31 C 3.694941 3.108595 2.562015 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614542 7.613452 33 H 1.081274 2.862498 3.565366 4.867866 5.896553 34 H 4.319623 2.641009 1.922198 2.495931 3.092940 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120538 5.739803 5.874169 4.948421 5.670960 37 H 8.597258 6.555447 6.819586 6.309410 7.043494 38 H 10.066319 8.347862 8.559961 8.273910 8.859051 39 H 8.576097 7.290327 6.944121 7.072395 7.207133 40 H 6.800585 5.141316 4.625556 4.606926 4.781899 41 H 3.958456 3.814230 2.720999 3.861319 3.816825 42 H 5.527205 6.124726 5.433032 6.173280 6.065532 43 H 5.046043 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303393 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528821 7.910997 11.881651 8.759517 29 C 6.573415 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207752 7.960499 12.739925 9.094976 31 C 4.524246 6.845503 6.606869 11.496180 7.764935 32 H 6.725870 7.877737 6.987807 8.814014 7.070918 33 H 5.727961 7.630194 7.210909 11.262550 8.065110 34 H 2.456058 4.205523 3.190600 7.111634 3.797166 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783467 6.917245 42 H 7.638274 10.049647 9.629615 13.945279 10.622946 43 H 6.510041 8.764530 8.659180 13.630705 9.868273 44 H 3.390476 5.145678 5.013292 9.889705 6.133422 45 H 2.544598 3.911645 3.527756 8.134149 4.477008 46 H 2.764362 4.799052 4.188163 8.566963 5.082367 47 H 2.690591 4.481888 4.391375 9.420235 5.574247 48 H 3.434104 5.704711 5.401272 10.236036 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038589 9.082112 9.040807 7.933342 6.720663 27 C 8.709880 9.620519 9.380325 8.159985 7.072489 28 C 10.092771 11.004222 10.740711 9.499055 8.435246 29 C 10.848341 11.859502 11.722822 10.536153 9.391064 30 C 10.325761 11.436391 11.462144 10.369949 9.136591 31 C 8.970654 10.104605 10.190681 9.150121 7.885584 32 H 7.840335 8.285842 8.018317 7.258233 6.753796 33 H 9.088060 10.046845 10.095854 9.184281 8.130659 34 H 5.124153 6.015095 5.859974 4.742201 3.554227 35 H 6.800225 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271426 5.282828 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265321 9.061303 8.689755 7.417621 6.431414 42 H 11.926114 12.926453 12.761291 11.554260 10.430796 43 H 11.052175 12.215057 12.324293 11.278359 10.012407 44 H 7.098539 8.256929 8.569986 7.791052 6.554321 45 H 5.418163 6.521662 6.823486 6.103211 4.910206 46 H 6.438659 7.423643 7.301233 6.143042 4.914272 47 H 6.771798 7.924897 8.077502 7.111219 5.801500 48 H 7.828306 8.929708 8.929456 7.816206 6.535073 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645090 6.483807 7.257113 7.265009 33 H 3.118536 3.594328 4.004609 4.031079 3.601439 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295123 8.312987 9.599296 10.021855 9.202083 37 H 8.338110 9.150164 10.519369 11.160725 10.513820 38 H 10.060615 10.644250 12.029917 12.855611 12.386472 39 H 8.159304 8.201751 9.487587 10.617650 10.592967 40 H 5.900367 6.136344 7.477016 8.482194 8.319617 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320381 3.653674 4.738866 5.444912 5.226993 47 H 4.006636 4.726723 5.642015 5.964144 5.410571 48 H 2.663787 3.188631 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937925 4.899524 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842282 8.677251 8.558988 5.246693 5.201356 37 H 9.136141 8.297825 9.273450 5.652402 6.812377 38 H 11.039070 9.039940 10.892913 7.038704 8.940024 39 H 9.449551 7.313997 9.450731 5.027444 8.081439 40 H 7.127323 6.394735 7.532592 2.767154 5.623242 41 H 3.368335 5.285884 4.134765 3.165038 4.518034 42 H 3.389609 8.044753 4.798042 6.928784 6.055451 43 H 2.134963 8.059001 4.132734 6.554556 4.565495 44 H 2.791909 5.150434 2.706495 3.631944 2.574910 45 H 4.098063 4.579261 3.799994 2.544910 3.017906 46 H 4.248065 7.374732 6.209550 2.666750 3.061480 47 H 4.429976 8.567317 6.828812 3.905821 2.517677 48 H 3.069206 7.874695 5.717749 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310181 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757451 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816690 10.106688 7.357375 5.450548 42 H 11.084966 12.244070 13.927727 11.594698 9.501906 43 H 9.709098 11.156528 13.133655 11.554042 9.237552 44 H 6.037511 7.109288 9.066267 8.305768 6.107576 45 H 4.817790 5.517064 7.341617 6.676308 4.594748 46 H 5.810677 6.875702 8.450143 6.369285 4.032610 47 H 5.372563 6.960253 8.855922 7.529302 5.142396 48 H 6.701212 8.108447 9.920198 8.081948 5.695495 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401570 6.062548 4.763049 4.394181 47 H 4.895080 6.879768 5.990998 4.921320 4.816774 48 H 3.550837 5.138577 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434860351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000017 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3107 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000269 -0.000001170 -0.000000840 2 9 -0.000000105 -0.000000279 -0.000000222 3 9 0.000000987 0.000001385 0.000000626 4 8 0.000000224 0.000000390 0.000000269 5 7 -0.000000468 0.000000006 0.000000840 6 7 -0.000001133 0.000000777 0.000000503 7 7 -0.000000718 0.000001009 0.000001138 8 7 0.000000001 -0.000000352 -0.000000317 9 7 -0.000000260 0.000000053 0.000000240 10 6 -0.000000952 0.000000526 0.000001192 11 6 -0.000001211 0.000000374 0.000000788 12 6 -0.000000322 0.000000142 0.000000189 13 6 0.000000064 -0.000000094 0.000000017 14 6 0.000000345 -0.000000272 -0.000000466 15 6 0.000000829 -0.000000255 -0.000000598 16 6 0.000000305 -0.000000681 -0.000000377 17 6 -0.000000206 -0.000001126 -0.000000713 18 6 -0.000000005 -0.000000663 -0.000000699 19 6 -0.000000369 0.000000192 -0.000000174 20 6 -0.000000160 -0.000000517 -0.000000348 21 6 -0.000000424 -0.000000830 -0.000000332 22 6 -0.000000437 -0.000000665 -0.000000319 23 6 -0.000000080 -0.000000311 0.000000064 24 6 0.000000117 0.000000075 0.000000152 25 6 0.000000161 -0.000000040 -0.000000174 26 6 0.000000323 0.000000291 0.000000046 27 6 0.000000554 0.000000736 0.000000347 28 6 0.000000818 0.000000961 0.000000309 29 6 0.000000674 0.000000735 0.000000299 30 6 0.000000364 0.000000327 0.000000088 31 6 0.000000275 0.000000073 -0.000000127 32 1 -0.000001103 0.000001010 0.000001311 33 1 -0.000000733 0.000000506 0.000000638 34 1 0.000000206 0.000000223 0.000000000 35 1 0.000000197 -0.000000564 -0.000000523 36 1 -0.000000419 -0.000001387 -0.000000923 37 1 -0.000000663 -0.000001154 -0.000000568 38 1 -0.000000729 -0.000000849 -0.000000361 39 1 0.000000300 0.000000463 0.000000165 40 1 0.000000384 0.000000140 -0.000000024 41 1 0.000000643 0.000000915 0.000000408 42 1 0.000000822 0.000000934 0.000000340 43 1 0.000000309 0.000000143 -0.000000040 44 1 -0.000000631 -0.000000322 0.000000088 45 1 -0.000000643 -0.000000289 -0.000000008 46 1 0.000001043 0.000000027 -0.000000464 47 1 0.000001051 -0.000000509 -0.000000889 48 1 0.000001042 -0.000000084 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 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 0.000000332 RMS 0.000000069 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= 2.50D-11 DEPred=-1.49D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-9.81038723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.154011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961305 7.972116 6.683882 2 9 0 -2.022711 10.800308 2.799964 3 9 0 2.363335 9.401643 -0.057890 4 8 0 1.083658 8.433638 4.451394 5 7 0 1.115826 11.188017 5.100700 6 7 0 2.092497 10.915176 5.989045 7 7 0 2.736870 12.567135 4.584382 8 7 0 -0.483748 7.382309 6.488689 9 7 0 3.757630 4.217093 11.984192 10 6 0 3.038599 11.766946 5.638124 11 6 0 1.518659 12.169489 4.271777 12 6 0 -0.113275 10.433300 5.104929 13 6 0 -0.057450 9.194438 4.170706 14 6 0 -1.348443 8.333705 4.370290 15 6 0 -1.349814 7.107183 3.450946 16 6 0 -1.467945 7.888974 5.800951 17 6 0 -2.181514 7.280173 8.044540 18 6 0 -0.860949 7.037296 7.767576 19 6 0 2.977510 4.699727 11.271017 20 6 0 0.126031 6.446919 8.681544 21 6 0 -0.110953 6.377326 10.061333 22 6 0 0.818074 5.803849 10.912868 23 6 0 2.015380 5.291692 10.394975 24 6 0 2.267429 5.364889 9.019377 25 6 0 1.329245 5.937681 8.175665 26 6 0 0.054288 9.652225 2.721910 27 6 0 1.172030 9.309941 1.960950 28 6 0 1.278431 9.746364 0.649437 29 6 0 0.303686 10.525237 0.045844 30 6 0 -0.815982 10.874538 0.793109 31 6 0 -0.919923 10.436977 2.102816 32 1 0 3.980004 11.816069 6.168309 33 1 0 0.898835 12.558077 3.475555 34 1 0 0.937428 8.020062 5.322182 35 1 0 -2.212726 8.960757 4.132454 36 1 0 -2.731563 7.071888 8.950864 37 1 0 -1.022508 6.791898 10.479751 38 1 0 0.628916 5.756593 11.979912 39 1 0 3.195506 4.970247 8.619797 40 1 0 1.519473 5.989464 7.109495 41 1 0 1.954059 8.706401 2.404500 42 1 0 0.422927 10.848254 -0.982155 43 1 0 -1.610938 11.481384 0.373719 44 1 0 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6.318398 9.529200 4.990243 5.899991 18 C 2.541609 6.339331 8.787722 4.090028 5.314918 19 C 8.186567 11.574889 12.281261 8.002252 9.145305 20 C 3.981021 7.626407 9.492820 4.770563 6.023301 21 C 4.698408 8.714647 10.847454 6.093187 7.018234 22 C 6.072019 9.942529 11.648583 6.981187 7.928380 23 C 6.761973 10.214462 11.237222 6.787200 7.975287 24 C 6.292204 9.307534 9.934856 5.628944 7.112738 25 C 4.977265 7.986171 8.992208 4.490024 6.088267 26 C 5.254883 2.374472 3.622399 2.352801 3.023932 27 C 6.417190 3.623743 2.345918 2.641596 3.659011 28 C 7.585370 4.078370 1.340210 4.026917 4.681724 29 C 7.825736 3.615655 2.348484 4.938827 5.162403 30 C 6.908521 2.342898 3.605784 4.790582 4.731330 31 C 5.588286 1.354314 4.064524 3.680152 3.700762 32 H 7.951325 6.957738 6.870853 4.772573 3.120538 33 H 6.798903 3.475860 4.959140 4.242336 2.136643 34 H 4.129969 4.780563 5.734732 0.975039 3.180695 35 H 2.836823 2.279382 6.220427 3.353466 4.120369 36 H 2.449980 7.227528 10.608647 6.054379 6.824125 37 H 4.422722 8.720487 11.371745 6.593355 7.268599 38 H 6.770980 10.804705 12.696586 8.003246 8.778440 39 H 7.117956 9.751403 9.779163 5.816404 7.441087 40 H 4.918275 7.366366 7.982887 3.637227 5.587767 41 H 6.558436 4.511712 2.591184 2.240931 3.759061 42 H 8.859646 4.504206 2.590779 5.982507 6.131612 43 H 7.345516 2.553446 4.506269 5.759952 5.464948 44 H 4.159740 2.309262 6.124343 3.357273 2.074355 45 H 3.480467 3.831550 6.766403 2.732969 2.038049 46 H 4.210501 4.649884 5.477943 2.605015 5.157839 47 H 3.467456 4.391938 6.575048 3.931240 5.952274 48 H 4.608094 3.475535 4.880064 3.343442 5.256164 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400890 6.393840 0.000000 9 N 9.142143 11.203675 7.629445 0.000000 10 C 1.320518 1.357098 5.688184 9.888876 0.000000 11 C 2.202635 1.319046 5.642821 11.301988 2.083066 12 C 2.424726 3.598270 3.370548 10.047358 3.463700 13 C 3.299934 4.399367 2.972977 10.018951 4.284464 14 C 4.596132 5.887066 2.477996 10.049377 5.713203 15 C 5.726452 6.913518 3.170749 10.356394 6.764267 16 C 4.676539 6.406691 1.303202 8.889421 5.947614 17 C 5.975406 8.007194 2.305105 7.757367 7.291882 18 C 5.188831 7.325035 1.377267 6.860370 6.489270 19 C 8.204529 10.327880 6.484383 1.161955 9.037633 20 C 5.575111 7.814106 2.460772 5.391485 6.785878 21 C 6.483117 8.741900 3.729979 4.830107 7.650651 22 C 7.210676 9.459045 4.874385 3.508065 8.265118 23 C 7.144350 9.338930 5.086786 2.591487 8.099600 24 C 6.326073 8.471240 4.247745 3.511162 7.281065 25 C 5.489929 7.669967 2.867016 4.833462 6.583414 26 C 4.052593 4.377414 4.430647 11.359809 4.677870 27 C 4.432786 4.465471 5.192090 11.536369 4.800268 28 C 5.526322 5.056439 6.541475 12.852857 5.662856 29 C 6.218804 5.539680 7.211678 13.937236 6.347849 30 C 5.954716 5.464558 6.689221 13.801443 6.255266 31 C 4.940255 4.905902 5.362567 12.578078 5.471482 32 H 2.099149 2.149025 6.299679 9.571749 1.081551 33 H 3.231344 2.146615 6.146470 12.253230 3.143435 34 H 3.187566 4.945525 1.946076 8.173034 4.307422 35 H 5.079530 6.140741 3.321552 10.945195 6.141511 36 H 6.842133 8.897621 3.348333 7.711067 8.143254 37 H 6.846249 9.068719 4.070309 5.634064 8.042701 38 H 8.040121 10.272333 5.833910 3.486966 9.063619 39 H 6.593911 8.614385 4.888412 3.493190 7.423618 40 H 5.083935 7.150105 2.517600 5.649187 6.152396 41 H 4.212696 4.502215 4.937279 10.732066 4.582520 42 H 7.168652 6.268590 8.285430 14.940506 7.177314 43 H 6.750400 6.149144 7.447539 14.710355 7.029488 44 H 3.252658 3.966349 4.092030 10.983472 4.115276 45 H 2.499604 4.181590 2.757093 9.226314 3.733249 46 H 5.616738 6.922432 2.988384 9.630117 6.632274 47 H 6.621221 7.907314 3.466608 10.528620 7.723570 48 H 6.082940 6.931985 4.178305 11.320483 6.979505 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368273 1.552633 0.000000 14 C 4.789908 2.544334 1.564404 0.000000 15 C 5.876125 3.915066 2.558299 1.532824 0.000000 16 C 5.438840 2.965328 2.520205 1.502949 2.479450 17 C 7.199336 4.781332 4.814837 3.912038 4.671483 18 C 6.650004 4.379675 4.270404 3.668770 4.344786 19 C 10.339969 8.969252 8.934643 8.918504 9.256085 20 C 7.357531 5.361034 5.284902 4.931627 5.474781 21 C 8.350074 6.404442 6.529814 6.143839 6.764959 22 C 9.225848 7.485412 7.597328 7.341613 7.879003 23 C 9.221951 7.678014 7.633452 7.540953 7.927174 24 C 8.330843 6.832237 6.601525 6.595635 6.864944 25 C 7.356063 5.632130 5.345006 5.233720 5.555903 26 C 3.298953 2.513352 1.523504 2.534425 2.996704 27 C 3.692843 3.577506 2.531400 3.620877 3.664960 28 C 4.364698 4.718064 3.806380 4.768734 4.660622 29 C 4.694489 5.077070 4.349244 5.121834 5.100184 30 C 4.385040 4.390931 3.847891 4.419907 4.641340 31 C 3.694952 3.108596 2.562016 3.122310 3.617981 32 H 3.127293 4.449468 5.211948 6.614536 7.613450 33 H 1.081274 2.862499 3.565358 4.867867 5.896547 34 H 4.319598 2.641003 1.922197 2.495932 3.092951 35 H 4.923272 2.742587 2.168245 1.093959 2.155181 36 H 8.120578 5.739838 5.874182 4.948420 5.670941 37 H 8.597381 6.555550 6.819647 6.309430 7.043481 38 H 10.066391 8.347924 8.559999 8.273923 8.859048 39 H 8.575907 7.290218 6.944057 7.072385 7.207180 40 H 6.800393 5.141190 4.625476 4.606913 4.781954 41 H 3.958443 3.814232 2.720998 3.861315 3.816822 42 H 5.527214 6.124728 5.433033 6.173280 6.065526 43 H 5.046060 5.072063 4.696867 5.094053 5.354544 44 H 2.737171 1.091734 2.187179 2.822344 4.230732 45 H 3.304063 1.091687 2.177098 2.725868 4.169094 46 H 6.037623 4.212890 2.775797 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238384 2.824823 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719890 3.028169 2.501874 3.717027 1.401721 22 C 5.975393 4.405039 3.772714 2.451637 2.423070 23 C 6.323329 5.205048 4.268915 1.429534 2.800006 24 C 5.539160 4.940821 3.761742 2.452864 2.422912 25 C 4.155849 3.760971 2.484480 3.718940 1.401057 26 C 3.860925 6.241461 5.756237 10.303383 6.767302 27 C 4.871778 7.237146 6.558569 10.544724 7.379526 28 C 6.126220 8.528825 7.910998 11.881641 8.759515 29 C 6.573417 8.982527 8.552616 12.926346 9.551940 30 C 5.866611 8.207763 7.960504 12.739915 9.094977 31 C 4.524251 6.845517 6.606876 11.496170 7.764937 32 H 6.725858 7.877747 6.987786 8.813907 7.070872 33 H 5.727969 7.630232 7.210916 11.262495 8.065097 34 H 2.456058 4.205528 3.190602 7.111625 3.797165 35 H 2.118325 4.257905 4.329101 9.800716 5.699420 36 H 3.490890 1.080445 2.213721 6.603316 2.937510 37 H 4.826298 2.740795 2.728042 4.582950 2.161411 38 H 6.864651 5.070204 4.647975 2.671216 3.407150 39 H 6.181637 5.880393 4.631825 2.673887 3.406765 40 H 3.774267 4.029583 2.682803 4.594297 2.149950 41 H 4.890212 7.137726 6.282735 9.783456 6.917241 42 H 7.638276 10.049654 9.629617 13.945269 10.622946 43 H 6.510046 8.764544 8.659187 13.630695 9.868276 44 H 3.390492 5.145721 5.013310 9.889685 6.133427 45 H 2.544601 3.911679 3.527766 8.134128 4.477006 46 H 2.764364 4.799041 4.188171 8.566997 5.082386 47 H 2.690584 4.481857 4.391369 9.420259 5.574253 48 H 3.434103 5.704697 5.401276 10.236062 6.523415 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787006 2.424587 1.400413 0.000000 25 C 2.413131 2.787738 2.411104 1.385688 0.000000 26 C 8.038619 9.082134 9.040800 7.933306 6.720625 27 C 8.709907 9.620541 9.380317 8.159947 7.072450 28 C 10.092798 11.004243 10.740703 9.499018 8.435210 29 C 10.848368 11.859524 11.722815 10.536118 9.391029 30 C 10.325790 11.436413 11.462138 10.369915 9.136558 31 C 8.970684 10.104628 10.190675 9.150088 7.885551 32 H 7.840375 8.285857 8.018226 7.258046 6.753625 33 H 9.088114 10.046877 10.095811 9.184170 8.130556 34 H 5.124181 6.015115 5.859967 4.742162 3.554180 35 H 6.800233 8.070058 8.399887 7.542153 6.167018 36 H 2.929701 4.249389 5.271434 5.282846 4.286900 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155755 1.084773 2.148514 40 H 3.394418 3.871958 3.395171 2.144104 1.084245 41 H 8.265346 9.061324 8.689746 7.417581 6.431372 42 H 11.926141 12.926474 12.761285 11.554226 10.430763 43 H 11.052204 12.215079 12.324287 11.278327 10.012377 44 H 7.098595 8.256968 8.569973 7.790992 6.554261 45 H 5.418220 6.521701 6.823470 6.103143 4.910132 46 H 6.438664 7.423654 7.301264 6.143091 4.914321 47 H 6.771776 7.924885 8.077522 7.111268 5.801550 48 H 7.828309 8.929717 8.929479 7.816242 6.535106 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654302 5.645110 6.483835 7.257144 7.265035 33 H 3.118528 3.594308 4.004592 4.031073 3.601446 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758101 4.036575 4.993672 5.047803 4.094469 36 H 7.295134 8.312991 9.599300 10.021863 9.202095 37 H 8.338169 9.150219 10.519423 11.160780 10.513878 38 H 10.060654 10.644288 12.029955 12.855649 12.386511 39 H 8.159242 8.201685 9.487524 10.617589 10.592909 40 H 5.900295 6.136269 7.476948 8.482130 8.319557 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971582 4.907408 4.962242 4.031718 45 H 3.458956 4.487683 5.711457 6.130629 5.424677 46 H 3.320370 3.653659 4.738850 5.444896 5.226980 47 H 4.006636 4.726721 5.642013 5.964144 5.410572 48 H 2.663788 3.188634 3.929215 4.240283 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.514554 0.000000 33 H 3.113094 4.158739 0.000000 34 H 4.433457 4.937901 4.899500 0.000000 35 H 2.823118 7.116700 4.801462 3.496260 0.000000 36 H 7.842297 8.677269 8.559034 5.246700 5.201355 37 H 9.136200 8.297949 9.273572 5.652455 6.812396 38 H 11.039108 9.040010 10.892986 7.038739 8.940033 39 H 9.449493 7.313720 9.450560 5.027380 8.081423 40 H 7.127261 6.394479 7.532422 2.767055 5.623226 41 H 3.368335 5.285900 4.134738 3.165038 4.518033 42 H 3.389608 8.044787 4.798037 6.928784 6.055456 43 H 2.134963 8.059028 4.132749 6.554556 4.565501 44 H 2.791907 5.150434 2.706504 3.631942 2.574911 45 H 4.098061 4.579259 3.799998 2.544907 3.017892 46 H 4.248055 7.374725 6.209532 2.666764 3.061480 47 H 4.429978 8.567311 6.828813 3.905828 2.517680 48 H 3.069201 7.874705 5.717746 3.760586 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310142 0.000000 38 H 4.711470 2.459581 0.000000 39 H 6.297352 4.956761 4.300709 0.000000 40 H 4.757477 4.296998 4.956640 2.475661 0.000000 41 H 8.214716 8.816742 10.106725 7.357306 5.450467 42 H 11.084973 12.244125 13.927765 11.594639 9.501845 43 H 9.709113 11.156586 13.133693 11.553987 9.237497 44 H 6.037558 7.109396 9.066334 8.305670 6.107469 45 H 4.817828 5.517177 7.341684 6.676202 4.594621 46 H 5.810663 6.875694 8.450146 6.369349 4.032685 47 H 5.372526 6.960205 8.855894 7.529374 5.142482 48 H 6.701193 8.108440 9.920200 8.081993 5.695544 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961567 4.511423 0.000000 45 H 4.563517 7.189301 6.073255 1.774091 0.000000 46 H 3.492809 6.401553 6.062536 4.763051 4.394183 47 H 4.895076 6.879768 5.991001 4.921325 4.816769 48 H 3.550844 5.138573 4.553019 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312741 0.0724253 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437474847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000029 -0.000022 0.000029 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 0.000000043 -0.000001103 -0.000000908 2 9 0.000000040 -0.000000420 -0.000000262 3 9 0.000001125 0.000001365 0.000000529 4 8 0.000000264 0.000000273 0.000000023 5 7 -0.000000821 0.000000734 0.000000202 6 7 -0.000000464 -0.000000016 0.000000937 7 7 -0.000001334 0.000000721 0.000000962 8 7 0.000000143 -0.000000439 -0.000000302 9 7 -0.000000171 0.000000185 0.000000150 10 6 -0.000001221 0.000000983 0.000001149 11 6 -0.000000429 0.000000641 0.000000851 12 6 -0.000000740 -0.000000432 0.000000176 13 6 0.000000237 0.000000433 -0.000000034 14 6 0.000000191 -0.000000539 -0.000000361 15 6 0.000001061 -0.000000144 -0.000000565 16 6 -0.000000050 -0.000000450 -0.000000710 17 6 -0.000000297 -0.000001113 -0.000000780 18 6 -0.000000142 -0.000000664 -0.000000377 19 6 -0.000000300 -0.000000239 0.000000239 20 6 -0.000000108 -0.000000533 -0.000000235 21 6 -0.000000456 -0.000000703 -0.000000485 22 6 -0.000000279 -0.000000675 -0.000000259 23 6 -0.000000290 -0.000000034 -0.000000151 24 6 0.000000069 0.000000085 -0.000000025 25 6 0.000000168 -0.000000212 -0.000000075 26 6 0.000000288 0.000000306 0.000000190 27 6 0.000000631 0.000000750 0.000000234 28 6 0.000000652 0.000000927 0.000000614 29 6 0.000000664 0.000000799 0.000000202 30 6 0.000000438 0.000000293 0.000000008 31 6 0.000000125 0.000000120 0.000000199 32 1 -0.000001176 0.000000989 0.000001305 33 1 -0.000000710 0.000000361 0.000000784 34 1 0.000000162 0.000000191 0.000000135 35 1 0.000000128 -0.000000595 -0.000000565 36 1 -0.000000316 -0.000001467 -0.000000901 37 1 -0.000000680 -0.000001033 -0.000000572 38 1 -0.000000690 -0.000000795 -0.000000315 39 1 0.000000298 0.000000371 0.000000180 40 1 0.000000324 0.000000127 -0.000000158 41 1 0.000000683 0.000000916 0.000000386 42 1 0.000000807 0.000000926 0.000000356 43 1 0.000000307 0.000000126 -0.000000040 44 1 -0.000000577 -0.000000250 -0.000000004 45 1 -0.000000626 -0.000000215 0.000000204 46 1 0.000000982 0.000000016 -0.000000492 47 1 0.000000989 -0.000000514 -0.000000887 48 1 0.000001058 -0.000000055 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001467 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000084 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= 3.87D-11 DEPred=-5.15D-11 R=-7.50D-01 Trust test=-7.50D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.56662043D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43676 0.56324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 -0.00000 0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.788973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972134 6.683886 2 9 0 -2.022715 10.800293 2.799960 3 9 0 2.363351 9.401663 -0.057881 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115811 11.188029 5.100698 6 7 0 2.092490 10.915194 5.989036 7 7 0 2.736835 12.567170 4.584380 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757615 4.217057 11.984187 10 6 0 3.038579 11.766979 5.638116 11 6 0 1.518628 12.169510 4.271778 12 6 0 -0.113282 10.433299 5.104930 13 6 0 -0.057446 9.194438 4.170707 14 6 0 -1.348435 8.333696 4.370287 15 6 0 -1.349793 7.107173 3.450946 16 6 0 -1.467939 7.888970 5.800949 17 6 0 -2.181505 7.280191 8.044545 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977498 4.699697 11.271015 20 6 0 0.126033 6.446915 8.681544 21 6 0 -0.110927 6.377376 10.061339 22 6 0 0.818097 5.803891 10.912874 23 6 0 2.015372 5.291672 10.394973 24 6 0 2.267397 5.364815 9.019368 25 6 0 1.329217 5.937616 8.175656 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278442 9.746376 0.649443 29 6 0 0.303693 10.525241 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979987 11.816110 6.168296 33 1 0 0.898795 12.558094 3.475562 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960741 4.132445 36 1 0 -2.731551 7.071913 8.950873 37 1 0 -1.022456 6.791998 10.479761 38 1 0 0.628959 5.756676 11.979924 39 1 0 3.195450 4.970125 8.619782 40 1 0 1.519426 5.989360 7.109481 41 1 0 1.954073 8.706416 2.404508 42 1 0 0.422934 10.848260 -0.982151 43 1 0 -1.610940 11.481374 0.373717 44 1 0 -0.936741 11.089840 4.817265 45 1 0 -0.268732 10.108207 6.135431 46 1 0 -0.459641 6.501017 3.633317 47 1 0 -2.235862 6.493283 3.632627 48 1 0 -1.352903 7.413218 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895334 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786257 0.000000 5 N 5.428743 3.910764 5.599856 2.830064 0.000000 6 N 5.889411 5.207525 6.239338 3.088714 1.348142 7 N 7.615180 5.381387 5.631209 4.453841 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355304 9 N 9.345456 12.692566 13.184670 9.037285 10.146724 10 C 7.175860 5.882713 6.204437 4.042415 2.078711 11 C 6.595903 4.072114 5.207733 3.765390 1.346356 12 C 4.081863 3.015544 5.818299 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714430 3.809954 5.600356 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714133 6.318386 9.529201 4.990240 5.899977 18 C 2.541609 6.339326 8.787723 4.090027 5.314919 19 C 8.186565 11.574894 12.281268 8.002258 9.145334 20 C 3.981020 7.626405 9.492822 4.770565 6.023311 21 C 4.698408 8.714629 10.847441 6.093171 7.018207 22 C 6.072019 9.942515 11.648572 6.981175 7.928365 23 C 6.761971 10.214464 11.237227 6.787205 7.975311 24 C 6.292201 9.307551 9.934878 5.628968 7.112801 25 C 4.977261 7.986187 8.992230 4.490050 6.088329 26 C 5.254875 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162396 30 C 6.908512 2.342898 3.605784 4.790582 4.731322 31 C 5.588275 1.354314 4.064524 3.680152 3.700755 32 H 7.951313 6.957729 6.870833 4.772578 3.120538 33 H 6.798872 3.475848 4.959154 4.242350 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180705 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227516 10.608647 6.054375 6.824108 37 H 4.422723 8.720452 11.371717 6.593323 7.268535 38 H 6.770981 10.804683 12.696566 8.003225 8.778403 39 H 7.117953 9.751432 9.779200 5.816444 7.441181 40 H 4.918269 7.366397 7.982925 3.637281 5.587868 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859640 4.504206 2.590779 5.982507 6.131604 43 H 7.345505 2.553446 4.506269 5.759951 5.464940 44 H 4.159709 2.309262 6.124345 3.357273 2.074354 45 H 3.480446 3.831553 6.766401 2.732968 2.038050 46 H 4.210513 4.649888 5.477954 2.605013 5.157842 47 H 3.467482 4.391936 6.575050 3.931239 5.952275 48 H 4.608108 3.475540 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393857 0.000000 9 N 9.142183 11.203728 7.629444 0.000000 10 C 1.320518 1.357098 5.688203 9.888931 0.000000 11 C 2.202635 1.319046 5.642834 11.302027 2.083065 12 C 2.424726 3.598270 3.370553 10.047372 3.463700 13 C 3.299932 4.399370 2.972979 10.018956 4.284464 14 C 4.596134 5.887068 2.477995 10.049375 5.713206 15 C 5.726451 6.913521 3.170741 10.356379 6.764268 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975399 8.007182 2.305106 7.757365 7.291875 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204568 10.327930 6.484383 1.161955 9.037685 20 C 5.575129 7.814126 2.460772 5.391485 6.785901 21 C 6.483093 8.741875 3.729975 4.830108 7.650628 22 C 7.210664 9.459035 4.874382 3.508065 8.265109 23 C 7.144385 9.338971 5.086785 2.591488 8.099645 24 C 6.326153 8.471328 4.247748 3.511161 7.281160 25 C 5.490007 7.670048 2.867021 4.833461 6.583502 26 C 4.052584 4.377410 4.430648 11.359815 4.677862 27 C 4.432772 4.465470 5.192092 11.536375 4.800258 28 C 5.526306 5.056433 6.541477 12.852863 5.662842 29 C 6.218789 5.539668 7.211679 13.937242 6.347833 30 C 5.954704 5.464544 6.689221 13.801449 6.255252 31 C 4.940245 4.905892 5.362567 12.578083 5.471471 32 H 2.099149 2.149025 6.299701 9.571815 1.081551 33 H 3.231344 2.146615 6.146479 12.253264 3.143435 34 H 3.187574 4.945542 1.946078 8.173039 4.307436 35 H 5.079534 6.140740 3.321553 10.945196 6.141513 36 H 6.842124 8.897604 3.348333 7.711062 8.143243 37 H 6.846185 9.068649 4.070300 5.634066 8.042634 38 H 8.040085 10.272295 5.833905 3.486967 9.063583 39 H 6.594027 8.614516 4.888417 3.493188 7.423757 40 H 5.084057 7.150231 2.517609 5.649187 6.152530 41 H 4.212683 4.502219 4.937282 10.732072 4.582513 42 H 7.168636 6.268577 8.285431 14.940511 7.177297 43 H 6.750389 6.149129 7.447539 14.710360 7.029473 44 H 3.252659 3.966347 4.092031 10.983483 4.115275 45 H 2.499606 4.181590 2.757100 9.226325 3.733250 46 H 5.616737 6.922441 2.988372 9.630096 6.632279 47 H 6.621222 7.907316 3.466603 10.528605 7.723573 48 H 6.082933 6.931982 4.178297 11.320466 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199319 4.781315 4.814830 3.912039 4.671491 18 C 6.650005 4.379669 4.270401 3.668769 4.344784 19 C 10.340006 8.969265 8.934649 8.918502 9.256071 20 C 7.357543 5.361035 5.284903 4.931626 5.474775 21 C 8.350047 6.404413 6.529797 6.143833 6.764960 22 C 9.225833 7.485392 7.597315 7.341608 7.879001 23 C 9.221981 7.678024 7.633456 7.540952 7.927162 24 C 8.330914 6.832275 6.601546 6.595638 6.864924 25 C 7.356130 5.632169 5.345030 5.233723 5.555884 26 C 3.298952 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620877 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660625 29 C 4.694484 5.077069 4.349244 5.121834 5.100187 30 C 4.385031 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613451 33 H 1.081274 2.862498 3.565363 4.867866 5.896550 34 H 4.319613 2.641006 1.922197 2.495931 3.092944 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120557 5.739819 5.874175 4.948421 5.670952 37 H 8.597313 6.555492 6.819613 6.309419 7.043488 38 H 10.066353 8.347889 8.559978 8.273916 8.859049 39 H 8.576014 7.290279 6.944093 7.072391 7.207154 40 H 6.800501 5.141260 4.625520 4.606921 4.781924 41 H 3.958451 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065529 43 H 5.046049 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975390 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429534 2.800005 24 C 5.539161 4.940816 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552615 12.926352 9.551940 30 C 5.866608 8.207757 7.960501 12.739921 9.094976 31 C 4.524248 6.845509 6.606872 11.496176 7.764936 32 H 6.725866 7.877744 6.987800 8.813970 7.070900 33 H 5.727965 7.630211 7.210912 11.262527 8.065105 34 H 2.456058 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603310 2.937507 37 H 4.826291 2.740803 2.728041 4.582951 2.161410 38 H 6.864647 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682801 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764535 8.659183 13.630701 9.868274 44 H 3.390483 5.145697 5.013299 9.889696 6.133424 45 H 2.544600 3.911661 3.527760 8.134139 4.477007 46 H 2.764363 4.799047 4.188166 8.566977 5.082375 47 H 2.690588 4.481874 4.391373 9.420246 5.574250 48 H 3.434104 5.704705 5.401274 10.236047 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411103 1.385688 0.000000 26 C 8.038602 9.082122 9.040804 7.933326 6.720646 27 C 8.709892 9.620529 9.380322 8.159969 7.072472 28 C 10.092784 11.004231 10.740708 9.499039 8.435230 29 C 10.848353 11.859512 11.722819 10.536138 9.391049 30 C 10.325774 11.436400 11.462142 10.369934 9.136576 31 C 8.970667 10.104615 10.190678 9.150106 7.885570 32 H 7.840356 8.285852 8.018280 7.258153 6.753723 33 H 9.088085 10.046860 10.095836 9.184233 8.130614 34 H 5.124166 6.015104 5.859971 4.742184 3.554207 35 H 6.800228 8.070054 8.399887 7.542159 6.167023 36 H 2.929708 4.249391 5.271429 5.282836 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155755 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061313 8.689752 7.417604 6.431396 42 H 11.926126 12.926463 12.761289 11.554246 10.430782 43 H 11.052188 12.215067 12.324290 11.278345 10.012394 44 H 7.098563 8.256946 8.569980 7.791025 6.554294 45 H 5.418188 6.521679 6.823478 6.103181 4.910173 46 H 6.438661 7.423648 7.301246 6.143064 4.914293 47 H 6.771789 7.924892 8.077511 7.111241 5.801523 48 H 7.828307 8.929712 8.929466 7.816222 6.535087 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645097 6.483817 7.257124 7.265019 33 H 3.118533 3.594320 4.004602 4.031076 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993670 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202088 37 H 8.338136 9.150189 10.519393 11.160749 10.513845 38 H 10.060633 10.644267 12.029934 12.855628 12.386489 39 H 8.159277 8.201722 9.487560 10.617623 10.592942 40 H 5.900335 6.136311 7.476986 8.482166 8.319591 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320377 3.653668 4.738859 5.444906 5.226988 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188631 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937916 4.899514 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842289 8.677262 8.559008 5.246697 5.201355 37 H 9.136167 8.297883 9.273504 5.652426 6.812386 38 H 11.039087 9.039975 10.892946 7.038720 8.940028 39 H 9.449525 7.313877 9.450657 5.027416 8.081432 40 H 7.127296 6.394624 7.532518 2.767110 5.623235 41 H 3.368335 5.285890 4.134754 3.165038 4.518034 42 H 3.389608 8.044766 4.798039 6.928784 6.055453 43 H 2.134963 8.059011 4.132739 6.554556 4.565497 44 H 2.791908 5.150434 2.706498 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017900 46 H 4.248061 7.374729 6.209542 2.666756 3.061480 47 H 4.429976 8.567314 6.828812 3.905824 2.517678 48 H 3.069203 7.874698 5.717747 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310164 0.000000 38 H 4.711478 2.459583 0.000000 39 H 6.297339 4.956761 4.300709 0.000000 40 H 4.757462 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816714 10.106705 7.357345 5.450513 42 H 11.084969 12.244094 13.927744 11.594672 9.501879 43 H 9.709104 11.156553 13.133672 11.554018 9.237528 44 H 6.037532 7.109336 9.066296 8.305724 6.107528 45 H 4.817808 5.517114 7.341646 6.676260 4.594691 46 H 5.810670 6.875698 8.450144 6.369313 4.032643 47 H 5.372546 6.960232 8.855910 7.529334 5.142435 48 H 6.701203 8.108444 9.920198 8.081968 5.695516 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401563 6.062543 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816772 48 H 3.550839 5.138575 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436211063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000016 0.000012 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000105 -0.000001179 -0.000000804 2 9 -0.000000095 -0.000000318 -0.000000215 3 9 0.000001015 0.000001384 0.000000609 4 8 0.000000274 0.000000356 0.000000150 5 7 -0.000000753 0.000000111 0.000000662 6 7 -0.000000885 0.000000519 0.000000671 7 7 -0.000000822 0.000000780 0.000001256 8 7 0.000000146 -0.000000363 -0.000000442 9 7 -0.000000309 0.000000154 0.000000138 10 6 -0.000001010 0.000000874 0.000000993 11 6 -0.000000821 0.000000534 0.000000842 12 6 -0.000000421 -0.000000060 0.000000156 13 6 0.000000090 0.000000050 0.000000019 14 6 0.000000306 -0.000000357 -0.000000431 15 6 0.000000887 -0.000000202 -0.000000574 16 6 0.000000140 -0.000000605 -0.000000488 17 6 -0.000000378 -0.000001090 -0.000000746 18 6 -0.000000139 -0.000000647 -0.000000554 19 6 -0.000000085 -0.000000123 0.000000199 20 6 -0.000000148 -0.000000529 -0.000000235 21 6 -0.000000469 -0.000000782 -0.000000351 22 6 -0.000000511 -0.000000612 -0.000000289 23 6 -0.000000223 -0.000000178 -0.000000030 24 6 0.000000155 0.000000071 0.000000006 25 6 0.000000164 -0.000000078 -0.000000220 26 6 0.000000288 0.000000303 0.000000128 27 6 0.000000613 0.000000733 0.000000279 28 6 0.000000767 0.000000964 0.000000375 29 6 0.000000666 0.000000752 0.000000286 30 6 0.000000413 0.000000309 0.000000040 31 6 0.000000233 0.000000108 -0.000000061 32 1 -0.000001187 0.000000982 0.000001296 33 1 -0.000000795 0.000000480 0.000000620 34 1 0.000000181 0.000000201 0.000000078 35 1 0.000000171 -0.000000571 -0.000000538 36 1 -0.000000358 -0.000001409 -0.000000938 37 1 -0.000000650 -0.000001119 -0.000000580 38 1 -0.000000705 -0.000000838 -0.000000310 39 1 0.000000353 0.000000405 0.000000156 40 1 0.000000369 0.000000136 -0.000000108 41 1 0.000000670 0.000000905 0.000000415 42 1 0.000000815 0.000000928 0.000000355 43 1 0.000000308 0.000000136 -0.000000036 44 1 -0.000000638 -0.000000273 0.000000042 45 1 -0.000000645 -0.000000278 0.000000099 46 1 0.000001039 0.000000013 -0.000000470 47 1 0.000001035 -0.000000508 -0.000000889 48 1 0.000001050 -0.000000071 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001409 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 0.000000154 RMS 0.000000030 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= -4.59D-11 DEPred=-5.79D-11 R= 7.93D-01 Trust test= 7.93D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.50864622D-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= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91142 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13898 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 -0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05241 -0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 -0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00000 -0.00000 3.11795 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 0.00000 0.00000 -0.00000 -0.00000 -3.11005 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10636 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 0.00000 0.00000 -0.00000 -0.00000 -1.58682 D15 2.55026 0.00000 0.00000 -0.00000 -0.00000 2.55026 D16 0.50798 -0.00000 0.00000 -0.00000 -0.00000 0.50798 D17 1.50695 -0.00000 0.00000 -0.00000 -0.00000 1.50694 D18 -0.63916 0.00000 0.00000 -0.00000 -0.00000 -0.63916 D19 -2.68144 -0.00000 0.00000 -0.00000 -0.00000 -2.68144 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12470 0.00000 0.00000 0.00000 0.00000 -3.12470 D28 0.01282 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89635 -0.00000 0.00000 -0.00000 -0.00000 0.89635 D31 3.01551 -0.00000 0.00000 -0.00000 -0.00000 3.01551 D32 -1.15456 -0.00000 0.00000 -0.00000 -0.00000 -1.15456 D33 3.02986 -0.00000 0.00000 -0.00000 -0.00000 3.02986 D34 -1.13417 -0.00000 0.00000 -0.00000 -0.00000 -1.13417 D35 0.97895 -0.00000 0.00000 -0.00000 -0.00000 0.97895 D36 -1.16443 -0.00000 0.00000 -0.00000 -0.00000 -1.16443 D37 0.95473 -0.00000 0.00000 -0.00000 -0.00000 0.95473 D38 3.06785 0.00000 0.00000 -0.00000 -0.00000 3.06785 D39 -1.04156 0.00000 0.00000 -0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00000 -0.00000 1.08681 D41 -3.13242 0.00000 0.00000 -0.00000 -0.00000 -3.13242 D42 3.12619 0.00000 0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00000 -0.00000 -1.02862 D44 1.03533 0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D47 -1.06997 0.00000 0.00000 -0.00000 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1.33856 0.00000 0.00000 0.00001 0.00001 1.33857 D67 0.29798 0.00000 0.00000 0.00001 0.00001 0.29799 D68 -2.86961 0.00000 0.00000 0.00001 0.00001 -2.86960 D69 -0.01263 -0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10206 0.00000 0.00000 0.00000 0.00000 3.10206 D72 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D73 2.87207 0.00000 0.00000 0.00002 0.00002 2.87209 D74 -0.27219 0.00000 0.00000 0.00002 0.00002 -0.27218 D75 -0.28721 0.00000 0.00000 0.00002 0.00002 -0.28720 D76 2.85170 0.00000 0.00000 0.00002 0.00002 2.85172 D77 3.12732 0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00000 0.00000 -0.03457 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00000 0.00000 3.10967 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D82 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 0.00000 -0.00000 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D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 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=-3.564027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961300 7.972124 6.683883 2 9 0 -2.022714 10.800300 2.799962 3 9 0 2.363344 9.401655 -0.057884 4 8 0 1.083661 8.433640 4.451396 5 7 0 1.115818 11.188022 5.100699 6 7 0 2.092493 10.915183 5.989041 7 7 0 2.736853 12.567151 4.584382 8 7 0 -0.483747 7.382303 6.488687 9 7 0 3.757624 4.217077 11.984189 10 6 0 3.038589 11.766961 5.638122 11 6 0 1.518644 12.169499 4.271779 12 6 0 -0.113279 10.433299 5.104929 13 6 0 -0.057448 9.194438 4.170706 14 6 0 -1.348440 8.333700 4.370288 15 6 0 -1.349803 7.107178 3.450945 16 6 0 -1.467942 7.888971 5.800949 17 6 0 -2.181510 7.280182 8.044542 18 6 0 -0.860947 7.037297 7.767576 19 6 0 2.977505 4.699713 11.271016 20 6 0 0.126032 6.446918 8.681544 21 6 0 -0.110939 6.377354 10.061336 22 6 0 0.818087 5.803873 10.912871 23 6 0 2.015377 5.291683 10.394974 24 6 0 2.267412 5.364850 9.019372 25 6 0 1.329230 5.937646 8.175660 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172036 9.309946 1.960953 28 6 0 1.278437 9.746371 0.649441 29 6 0 0.303690 10.525240 0.045847 30 6 0 -0.815981 10.874536 0.793110 31 6 0 -0.919922 10.436974 2.102816 32 1 0 3.979995 11.816088 6.168304 33 1 0 0.898815 12.558085 3.475559 34 1 0 0.937431 8.020062 5.322183 35 1 0 -2.212725 8.960749 4.132449 36 1 0 -2.731557 7.071900 8.950868 37 1 0 -1.022480 6.791953 10.479756 38 1 0 0.628940 5.756640 11.979918 39 1 0 3.195476 4.970182 8.619788 40 1 0 1.519447 5.989408 7.109487 41 1 0 1.954067 8.706410 2.404505 42 1 0 0.422932 10.848258 -0.982152 43 1 0 -1.610939 11.481379 0.373718 44 1 0 -0.936735 11.089844 4.817263 45 1 0 -0.268733 10.108208 6.135430 46 1 0 -0.459653 6.501020 3.633313 47 1 0 -2.235873 6.493290 3.632629 48 1 0 -1.352917 7.413224 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895341 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428753 3.910767 5.599859 2.830062 0.000000 6 N 5.889417 5.207528 6.239346 3.088713 1.348142 7 N 7.615190 5.381394 5.631209 4.453834 2.190054 8 N 2.554263 5.259070 7.418983 2.777163 4.355297 9 N 9.345457 12.692563 13.184665 9.037281 10.146706 10 C 7.175867 5.882718 6.204443 4.042411 2.078711 11 C 6.595915 4.072121 5.207731 3.765384 1.346356 12 C 4.081874 3.015544 5.818299 2.420415 1.442326 13 C 4.030194 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840992 15 C 3.714424 3.809952 5.600355 2.946550 5.045222 16 C 1.736837 4.217764 7.161906 2.937455 4.248518 17 C 1.714132 6.318391 9.529201 4.990241 5.899983 18 C 2.541609 6.339328 8.787723 4.090027 5.314917 19 C 8.186566 11.574891 12.281263 8.002254 9.145318 20 C 3.981021 7.626405 9.492821 4.770563 6.023305 21 C 4.698408 8.714637 10.847447 6.093178 7.018217 22 C 6.072019 9.942521 11.648576 6.981179 7.928369 23 C 6.761973 10.214463 11.237224 6.787202 7.975297 24 C 6.292203 9.307543 9.934867 5.628956 7.112770 25 C 4.977263 7.986179 8.992219 4.490037 6.088298 26 C 5.254879 2.374472 3.622399 2.352801 3.023929 27 C 6.417188 3.623743 2.345918 2.641596 3.659007 28 C 7.585369 4.078370 1.340210 4.026917 4.681720 29 C 7.825733 3.615655 2.348484 4.938827 5.162399 30 C 6.908517 2.342898 3.605784 4.790582 4.731326 31 C 5.588281 1.354314 4.064524 3.680152 3.700758 32 H 7.951318 6.957734 6.870842 4.772575 3.120538 33 H 6.798888 3.475856 4.959146 4.242343 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180700 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227522 10.608648 6.054377 6.824116 37 H 4.422723 8.720468 11.371729 6.593337 7.268562 38 H 6.770981 10.804692 12.696574 8.003234 8.778418 39 H 7.117955 9.751418 9.779182 5.816425 7.441136 40 H 4.918272 7.366382 7.982907 3.637255 5.587820 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131608 43 H 7.345511 2.553446 4.506269 5.759951 5.464944 44 H 4.159725 2.309262 6.124343 3.357273 2.074355 45 H 3.480456 3.831551 6.766402 2.732969 2.038050 46 H 4.210507 4.649886 5.477950 2.605014 5.157840 47 H 3.467470 4.391936 6.575049 3.931240 5.952274 48 H 4.608102 3.475537 4.880063 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400898 6.393848 0.000000 9 N 9.142160 11.203698 7.629445 0.000000 10 C 1.320518 1.357098 5.688193 9.888900 0.000000 11 C 2.202635 1.319046 5.642827 11.302005 2.083065 12 C 2.424726 3.598270 3.370550 10.047364 3.463700 13 C 3.299932 4.399369 2.972978 10.018953 4.284464 14 C 4.596133 5.887068 2.477996 10.049376 5.713204 15 C 5.726451 6.913519 3.170745 10.356387 6.764267 16 C 4.676541 6.406692 1.303203 8.889421 5.947616 17 C 5.975401 8.007187 2.305106 7.757367 7.291877 18 C 5.188834 7.325037 1.377267 6.860369 6.489274 19 C 8.204546 10.327902 6.484383 1.161955 9.037656 20 C 5.575118 7.814114 2.460772 5.391485 6.785887 21 C 6.483101 8.741883 3.729977 4.830108 7.650635 22 C 7.210666 9.459036 4.874384 3.508065 8.265109 23 C 7.144365 9.338948 5.086786 2.591488 8.099620 24 C 6.326113 8.471284 4.247747 3.511162 7.281112 25 C 5.489968 7.670008 2.867019 4.833462 6.583458 26 C 4.052588 4.377412 4.430647 11.359811 4.677866 27 C 4.432778 4.465469 5.192090 11.536371 4.800262 28 C 5.526313 5.056435 6.541476 12.852859 5.662848 29 C 6.218796 5.539674 7.211678 13.937238 6.347841 30 C 5.954710 5.464551 6.689221 13.801445 6.255259 31 C 4.940250 4.905898 5.362567 12.578079 5.471477 32 H 2.099149 2.149024 6.299689 9.571778 1.081551 33 H 3.231344 2.146615 6.146474 12.253244 3.143435 34 H 3.187569 4.945533 1.946077 8.173036 4.307428 35 H 5.079532 6.140741 3.321553 10.945196 6.141512 36 H 6.842127 8.897611 3.348333 7.711065 8.143247 37 H 6.846211 9.068679 4.070304 5.634066 8.042662 38 H 8.040098 10.272308 5.833907 3.486967 9.063595 39 H 6.593970 8.614451 4.888415 3.493189 7.423689 40 H 5.083999 7.150170 2.517605 5.649187 6.152465 41 H 4.212688 4.502215 4.937281 10.732068 4.582515 42 H 7.168643 6.268583 8.285430 14.940507 7.177305 43 H 6.750395 6.149137 7.447539 14.710357 7.029481 44 H 3.252659 3.966348 4.092031 10.983477 4.115275 45 H 2.499606 4.181590 2.757096 9.226319 3.733250 46 H 5.616737 6.922436 2.988378 9.630107 6.632276 47 H 6.621221 7.907315 3.466606 10.528614 7.723571 48 H 6.082935 6.931983 4.178301 11.320475 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368274 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965326 2.520204 1.502949 2.479451 17 C 7.199327 4.781323 4.814833 3.912039 4.671488 18 C 6.650003 4.379671 4.270402 3.668770 4.344786 19 C 10.339985 8.969258 8.934645 8.918503 9.256078 20 C 7.357536 5.361034 5.284902 4.931627 5.474778 21 C 8.350057 6.404425 6.529804 6.143836 6.764961 22 C 9.225837 7.485400 7.597320 7.341611 7.879003 23 C 9.221964 7.678019 7.633453 7.540952 7.927168 24 C 8.330879 6.832256 6.601536 6.595637 6.864934 25 C 7.356097 5.632150 5.345018 5.233721 5.555893 26 C 3.298953 2.513351 1.523503 2.534425 2.996704 27 C 3.692844 3.577505 2.531400 3.620877 3.664961 28 C 4.364697 4.718063 3.806380 4.768734 4.660624 29 C 4.694486 5.077069 4.349244 5.121834 5.100185 30 C 4.385036 4.390930 3.847890 4.419906 4.641341 31 C 3.694949 3.108596 2.562016 3.122310 3.617981 32 H 3.127292 4.449468 5.211947 6.614537 7.613450 33 H 1.081274 2.862499 3.565361 4.867867 5.896548 34 H 4.319605 2.641005 1.922197 2.495932 3.092948 35 H 4.923272 2.742589 2.168246 1.093959 2.155181 36 H 8.120566 5.739828 5.874178 4.948420 5.670947 37 H 8.597342 6.555518 6.819628 6.309424 7.043486 38 H 10.066367 8.347904 8.559987 8.273919 8.859049 39 H 8.575961 7.290250 6.944075 7.072388 7.207167 40 H 6.800449 5.141227 4.625499 4.606917 4.781938 41 H 3.958446 3.814231 2.720998 3.861317 3.816823 42 H 5.527210 6.124727 5.433032 6.173280 6.065528 43 H 5.046055 5.072062 4.696866 5.094052 5.354545 44 H 2.737169 1.091734 2.187178 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725870 4.169095 46 H 6.037628 4.212890 2.775798 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028171 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484480 3.718940 1.401057 26 C 3.860924 6.241458 5.756235 10.303385 6.767302 27 C 4.871779 7.237145 6.558569 10.544726 7.379526 28 C 6.126220 8.528824 7.910998 11.881643 8.759515 29 C 6.573416 8.982525 8.552615 12.926348 9.551940 30 C 5.866610 8.207760 7.960503 12.739917 9.094976 31 C 4.524249 6.845512 6.606873 11.496172 7.764936 32 H 6.725861 7.877744 6.987791 8.813935 7.070883 33 H 5.727967 7.630221 7.210913 11.262509 8.065100 34 H 2.456058 4.205526 3.190601 7.111627 3.797165 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490890 1.080444 2.213721 6.603313 2.937508 37 H 4.826295 2.740800 2.728041 4.582951 2.161411 38 H 6.864649 5.070206 4.647976 2.671216 3.407150 39 H 6.181639 5.880390 4.631825 2.673887 3.406765 40 H 3.774269 4.029579 2.682802 4.594298 2.149950 41 H 4.890214 7.137727 6.282736 9.783459 6.917242 42 H 7.638276 10.049652 9.629616 13.945271 10.622946 43 H 6.510044 8.764539 8.659185 13.630697 9.868275 44 H 3.390488 5.145709 5.013305 9.889690 6.133426 45 H 2.544600 3.911669 3.527763 8.134134 4.477006 46 H 2.764363 4.799044 4.188169 8.566987 5.082380 47 H 2.690587 4.481867 4.391372 9.420254 5.574253 48 H 3.434103 5.704701 5.401275 10.236055 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038609 9.082127 9.040801 7.933316 6.720636 27 C 8.709898 9.620534 9.380319 8.159958 7.072461 28 C 10.092790 11.004236 10.740705 9.499028 8.435220 29 C 10.848360 11.859516 11.722817 10.536127 9.391039 30 C 10.325781 11.436405 11.462139 10.369925 9.136567 31 C 8.970674 10.104621 10.190676 9.150097 7.885560 32 H 7.840361 8.285849 8.018249 7.258099 6.753674 33 H 9.088097 10.046865 10.095822 9.184201 8.130586 34 H 5.124172 6.015108 5.859968 4.742173 3.554194 35 H 6.800230 8.070056 8.399887 7.542156 6.167021 36 H 2.929705 4.249391 5.271432 5.282840 4.286895 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265338 9.061317 8.689748 7.417592 6.431385 42 H 11.926133 12.926467 12.761286 11.554235 10.430773 43 H 11.052195 12.215072 12.324288 11.278336 10.012385 44 H 7.098578 8.256956 8.569977 7.791010 6.554279 45 H 5.418202 6.521689 6.823474 6.103163 4.910154 46 H 6.438663 7.423651 7.301255 6.143077 4.914306 47 H 6.771785 7.924891 8.077518 7.111255 5.801537 48 H 7.828309 8.929715 8.929473 7.816232 6.535096 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654297 5.645102 6.483825 7.257134 7.265027 33 H 3.118530 3.594313 4.004596 4.031074 3.601444 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295131 8.312990 9.599299 10.021861 9.202092 37 H 8.338151 9.150202 10.519406 11.160763 10.513860 38 H 10.060641 10.644276 12.029942 12.855637 12.386498 39 H 8.159260 8.201704 9.487542 10.617606 10.592926 40 H 5.900316 6.136291 7.476968 8.482149 8.319574 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907407 4.962242 4.031718 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320374 3.653664 4.738855 5.444902 5.226984 47 H 4.006635 4.726721 5.642014 5.964144 5.410571 48 H 2.663787 3.188633 3.929214 4.240283 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514548 0.000000 33 H 3.113092 4.158738 0.000000 34 H 4.433457 4.937907 4.899507 0.000000 35 H 2.823117 7.116702 4.801460 3.496261 0.000000 36 H 7.842293 8.677264 8.559021 5.246698 5.201355 37 H 9.136182 8.297909 9.273534 5.652439 6.812391 38 H 11.039096 9.039985 10.892962 7.038728 8.940030 39 H 9.449510 7.313800 9.450610 5.027399 8.081427 40 H 7.127279 6.394554 7.532472 2.767084 5.623231 41 H 3.368335 5.285893 4.134745 3.165038 4.518034 42 H 3.389608 8.044776 4.798038 6.928784 6.055454 43 H 2.134963 8.059020 4.132745 6.554556 4.565499 44 H 2.791907 5.150434 2.706500 3.631942 2.574911 45 H 4.098061 4.579260 3.799997 2.544908 3.017896 46 H 4.248058 7.374727 6.209538 2.666760 3.061480 47 H 4.429976 8.567312 6.828812 3.905826 2.517679 48 H 3.069201 7.874701 5.717746 3.760580 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310154 0.000000 38 H 4.711475 2.459583 0.000000 39 H 6.297345 4.956761 4.300709 0.000000 40 H 4.757469 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816726 10.106713 7.357326 5.450491 42 H 11.084971 12.244108 13.927753 11.594656 9.501863 43 H 9.709109 11.156568 13.133681 11.554003 9.237513 44 H 6.037545 7.109364 9.066313 8.305699 6.107501 45 H 4.817817 5.517142 7.341663 6.676234 4.594659 46 H 5.810667 6.875696 8.450145 6.369330 4.032663 47 H 5.372538 6.960221 8.855905 7.529354 5.142457 48 H 6.701199 8.108443 9.920200 8.081980 5.695529 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961567 4.511423 0.000000 45 H 4.563516 7.189301 6.073256 1.774091 0.000000 46 H 3.492815 6.401559 6.062540 4.763051 4.394183 47 H 4.895077 6.879767 5.990999 4.921324 4.816771 48 H 3.550841 5.138574 4.553021 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437535427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000005 -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= 40583052. 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 3475 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1102 310. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000080 -0.000001127 -0.000000900 2 9 -0.000000006 -0.000000362 -0.000000257 3 9 0.000001070 0.000001375 0.000000569 4 8 0.000000243 0.000000337 0.000000122 5 7 -0.000000667 0.000000526 0.000000373 6 7 -0.000000699 0.000000244 0.000000880 7 7 -0.000001242 0.000000808 0.000001019 8 7 0.000000109 -0.000000439 -0.000000246 9 7 -0.000000187 0.000000100 0.000000216 10 6 -0.000001068 0.000000800 0.000001145 11 6 -0.000000715 0.000000599 0.000000753 12 6 -0.000000609 -0.000000198 0.000000179 13 6 0.000000165 0.000000179 -0.000000019 14 6 0.000000277 -0.000000419 -0.000000392 15 6 0.000000947 -0.000000204 -0.000000594 16 6 0.000000016 -0.000000513 -0.000000586 17 6 -0.000000162 -0.000001119 -0.000000798 18 6 -0.000000079 -0.000000703 -0.000000418 19 6 -0.000000239 -0.000000085 0.000000132 20 6 -0.000000115 -0.000000514 -0.000000352 21 6 -0.000000439 -0.000000736 -0.000000514 22 6 -0.000000431 -0.000000624 -0.000000242 23 6 -0.000000249 -0.000000130 -0.000000134 24 6 0.000000067 0.000000095 -0.000000074 25 6 0.000000101 -0.000000123 -0.000000064 26 6 0.000000305 0.000000314 0.000000100 27 6 0.000000587 0.000000750 0.000000296 28 6 0.000000729 0.000000939 0.000000485 29 6 0.000000667 0.000000774 0.000000245 30 6 0.000000397 0.000000309 0.000000055 31 6 0.000000184 0.000000091 0.000000065 32 1 -0.000001125 0.000000987 0.000001336 33 1 -0.000000691 0.000000391 0.000000779 34 1 0.000000180 0.000000200 0.000000086 35 1 0.000000170 -0.000000584 -0.000000543 36 1 -0.000000367 -0.000001429 -0.000000905 37 1 -0.000000668 -0.000001079 -0.000000554 38 1 -0.000000691 -0.000000817 -0.000000300 39 1 0.000000309 0.000000388 0.000000185 40 1 0.000000354 0.000000112 -0.000000076 41 1 0.000000660 0.000000920 0.000000393 42 1 0.000000814 0.000000931 0.000000343 43 1 0.000000308 0.000000131 -0.000000042 44 1 -0.000000588 -0.000000290 0.000000049 45 1 -0.000000624 -0.000000243 0.000000116 46 1 0.000001012 0.000000021 -0.000000479 47 1 0.000001021 -0.000000511 -0.000000888 48 1 0.000001052 -0.000000070 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001429 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 0.000000226 RMS 0.000000043 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= -1.68D-11 DEPred=-3.56D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.59217319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 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-0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.980333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972144 6.683888 2 9 0 -2.022717 10.800284 2.799958 3 9 0 2.363361 9.401676 -0.057875 4 8 0 1.083670 8.433646 4.451400 5 7 0 1.115802 11.188036 5.100696 6 7 0 2.092486 10.915204 5.989030 7 7 0 2.736813 12.567192 4.584379 8 7 0 -0.483742 7.382292 6.488684 9 7 0 3.757606 4.217035 11.984185 10 6 0 3.038567 11.766999 5.638111 11 6 0 1.518608 12.169524 4.271780 12 6 0 -0.113287 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170708 14 6 0 -1.348431 8.333690 4.370285 15 6 0 -1.349779 7.107166 3.450946 16 6 0 -1.467935 7.888967 5.800947 17 6 0 -2.181499 7.280202 8.044548 18 6 0 -0.860941 7.037300 7.767577 19 6 0 2.977490 4.699678 11.271013 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110909 6.377409 10.061344 22 6 0 0.818111 5.803919 10.912878 23 6 0 2.015367 5.291659 10.394972 24 6 0 2.267376 5.364767 9.019362 25 6 0 1.329199 5.937574 8.175651 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172047 9.309957 1.960959 28 6 0 1.278449 9.746383 0.649448 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793110 31 6 0 -0.919921 10.436967 2.102816 32 1 0 3.979976 11.816136 6.168288 33 1 0 0.898768 12.558106 3.475567 34 1 0 0.937438 8.020063 5.322185 35 1 0 -2.212719 8.960731 4.132439 36 1 0 -2.731543 7.071928 8.950878 37 1 0 -1.022423 6.792064 10.479768 38 1 0 0.628987 5.756731 11.979931 39 1 0 3.195415 4.970046 8.619772 40 1 0 1.519394 5.989292 7.109471 41 1 0 1.954081 8.706426 2.404512 42 1 0 0.422939 10.848264 -0.982148 43 1 0 -1.610941 11.481367 0.373716 44 1 0 -0.936750 11.089833 4.817266 45 1 0 -0.268734 10.108206 6.135432 46 1 0 -0.459627 6.501013 3.633323 47 1 0 -2.235848 6.493274 3.632623 48 1 0 -1.352884 7.413210 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240032 4.786257 0.000000 5 N 5.428730 3.910761 5.599852 2.830067 0.000000 6 N 5.889403 5.207522 6.239326 3.088713 1.348142 7 N 7.615166 5.381380 5.631205 4.453848 2.190053 8 N 2.554263 5.259070 7.418985 2.777166 4.355312 9 N 9.345455 12.692569 13.184673 9.037289 10.146743 10 C 7.175850 5.882707 6.204426 4.042418 2.078711 11 C 6.595887 4.072108 5.207735 3.765397 1.346356 12 C 4.081849 3.015544 5.818298 2.420416 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840994 15 C 3.714440 3.809954 5.600358 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248518 17 C 1.714133 6.318379 9.529201 4.990238 5.899968 18 C 2.541608 6.339322 8.787724 4.090027 5.314919 19 C 8.186564 11.574897 12.281272 8.002262 9.145353 20 C 3.981020 7.626403 9.492824 4.770565 6.023318 21 C 4.698409 8.714617 10.847432 6.093160 7.018188 22 C 6.072019 9.942507 11.648565 6.981167 7.928354 23 C 6.761970 10.214466 11.237230 6.787208 7.975327 24 C 6.292199 9.307562 9.934891 5.628983 7.112842 25 C 4.977259 7.986198 8.992243 4.490067 6.088369 26 C 5.254871 2.374472 3.622399 2.352800 3.023924 27 C 6.417185 3.623743 2.345918 2.641596 3.659002 28 C 7.585365 4.078370 1.340210 4.026917 4.681712 29 C 7.825727 3.615655 2.348484 4.938827 5.162390 30 C 6.908507 2.342898 3.605784 4.790581 4.731317 31 C 5.588269 1.354314 4.064524 3.680152 3.700751 32 H 7.951305 6.957724 6.870819 4.772581 3.120538 33 H 6.798853 3.475840 4.959163 4.242359 2.136643 34 H 4.129963 4.780562 5.734732 0.975039 3.180711 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449982 7.227509 10.608648 6.054373 6.824097 37 H 4.422724 8.720430 11.371698 6.593302 7.268492 38 H 6.770982 10.804669 12.696553 8.003211 8.778379 39 H 7.117951 9.751451 9.779223 5.816469 7.441242 40 H 4.918265 7.366417 7.982950 3.637316 5.587934 41 H 6.558436 4.511712 2.591184 2.240932 3.759056 42 H 8.859637 4.504206 2.590779 5.982507 6.131599 43 H 7.345499 2.553446 4.506269 5.759951 5.464935 44 H 4.159689 2.309263 6.124345 3.357273 2.074354 45 H 3.480432 3.831555 6.766399 2.732967 2.038050 46 H 4.210520 4.649890 5.477961 2.605012 5.157843 47 H 3.467498 4.391934 6.575051 3.931238 5.952275 48 H 4.608117 3.475542 4.880061 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400918 6.393868 0.000000 9 N 9.142208 11.203761 7.629444 0.000000 10 C 1.320517 1.357098 5.688216 9.888965 0.000000 11 C 2.202635 1.319046 5.642842 11.302052 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463700 13 C 3.299930 4.399372 2.972981 10.018960 4.284464 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913522 3.170736 10.356370 6.764268 16 C 4.676547 6.406695 1.303203 8.889420 5.947622 17 C 5.975395 8.007174 2.305106 7.757364 7.291871 18 C 5.188844 7.325045 1.377267 6.860368 6.489286 19 C 8.204593 10.327961 6.484383 1.161955 9.037718 20 C 5.575141 7.814137 2.460772 5.391484 6.785915 21 C 6.483076 8.741858 3.729972 4.830108 7.650612 22 C 7.210656 9.459027 4.874380 3.508066 8.265103 23 C 7.144406 9.338997 5.086785 2.591488 8.099673 24 C 6.326203 8.471385 4.247750 3.511161 7.281220 25 C 5.490057 7.670101 2.867023 4.833461 6.583559 26 C 4.052577 4.377408 4.430649 11.359818 4.677857 27 C 4.432763 4.465468 5.192093 11.536378 4.800250 28 C 5.526295 5.056428 6.541477 12.852866 5.662832 29 C 6.218779 5.539661 7.211680 13.937246 6.347822 30 C 5.954696 5.464536 6.689221 13.801452 6.255242 31 C 4.940239 4.905886 5.362567 12.578086 5.471464 32 H 2.099149 2.149024 6.299715 9.571857 1.081551 33 H 3.231344 2.146615 6.146484 12.253285 3.143435 34 H 3.187579 4.945552 1.946080 8.173042 4.307445 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842118 8.897593 3.348333 7.711059 8.143236 37 H 6.846143 9.068604 4.070294 5.634068 8.042590 38 H 8.040061 10.272269 5.833902 3.486968 9.063558 39 H 6.594101 8.614600 4.888421 3.493187 7.423845 40 H 5.084136 7.150312 2.517614 5.649187 6.152616 41 H 4.212674 4.502221 4.937284 10.732076 4.582507 42 H 7.168626 6.268568 8.285431 14.940515 7.177285 43 H 6.750382 6.149118 7.447538 14.710364 7.029464 44 H 3.252660 3.966345 4.092031 10.983490 4.115274 45 H 2.499608 4.181590 2.757104 9.226333 3.733251 46 H 5.616736 6.922447 2.988364 9.630083 6.632281 47 H 6.621223 7.907317 3.466599 10.528597 7.723575 48 H 6.082927 6.931980 4.178292 11.320456 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520202 1.502948 2.479452 17 C 7.199309 4.781304 4.814826 3.912039 4.671497 18 C 6.650005 4.379665 4.270400 3.668768 4.344783 19 C 10.340029 8.969273 8.934653 8.918502 9.256063 20 C 7.357551 5.361035 5.284903 4.931625 5.474771 21 C 8.350028 6.404394 6.529785 6.143829 6.764961 22 C 9.225823 7.485379 7.597307 7.341605 7.878999 23 C 9.222000 7.678030 7.633459 7.540951 7.927154 24 C 8.330960 6.832300 6.601560 6.595640 6.864912 25 C 7.356173 5.632195 5.345045 5.233725 5.555871 26 C 3.298952 2.513350 1.523503 2.534425 2.996706 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660627 29 C 4.694480 5.077069 4.349244 5.121834 5.100189 30 C 4.385026 4.390930 3.847890 4.419905 4.641344 31 C 3.694940 3.108595 2.562015 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867866 5.896552 34 H 4.319622 2.641008 1.922198 2.495931 3.092940 35 H 4.923268 2.742592 2.168247 1.093959 2.155181 36 H 8.120543 5.739807 5.874170 4.948421 5.670958 37 H 8.597269 6.555454 6.819591 6.309411 7.043493 38 H 10.066327 8.347866 8.559964 8.273911 8.859051 39 H 8.576083 7.290317 6.944116 7.072394 7.207137 40 H 6.800571 5.141305 4.625549 4.606925 4.781904 41 H 3.958456 3.814230 2.720999 3.861319 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065532 43 H 5.046042 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177099 2.725875 4.169097 46 H 6.037637 4.212890 2.775801 2.166054 1.092269 47 H 6.835515 4.711341 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539162 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237143 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573415 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207753 7.960499 12.739924 9.094976 31 C 4.524246 6.845504 6.606869 11.496179 7.764935 32 H 6.725870 7.877742 6.987809 8.814009 7.070918 33 H 5.727962 7.630197 7.210910 11.262547 8.065110 34 H 2.456058 4.205523 3.190601 7.111633 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826286 2.740809 2.728039 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029569 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282737 9.783467 6.917245 42 H 7.638274 10.049648 9.629615 13.945279 10.622947 43 H 6.510041 8.764530 8.659180 13.630704 9.868273 44 H 3.390477 5.145682 5.013293 9.889702 6.133422 45 H 2.544599 3.911649 3.527757 8.134146 4.477007 46 H 2.764362 4.799050 4.188163 8.566965 5.082368 47 H 2.690591 4.481885 4.391375 9.420238 5.574248 48 H 3.434104 5.704710 5.401273 10.236038 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038592 9.082114 9.040806 7.933339 6.720660 27 C 8.709882 9.620522 9.380325 8.159983 7.072486 28 C 10.092774 11.004224 10.740711 9.499052 8.435244 29 C 10.848343 11.859504 11.722822 10.536150 9.391061 30 C 10.325763 11.436392 11.462144 10.369946 9.136588 31 C 8.970656 10.104607 10.190680 9.150118 7.885582 32 H 7.840343 8.285848 8.018313 7.258221 6.753785 33 H 9.088065 10.046848 10.095852 9.184273 8.130652 34 H 5.124156 6.015097 5.859974 4.742198 3.554224 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929712 4.249393 5.271426 5.282829 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061306 8.689755 7.417619 6.431412 42 H 11.926116 12.926455 12.761291 11.554258 10.430794 43 H 11.052177 12.215058 12.324292 11.278356 10.012405 44 H 7.098542 8.256931 8.569984 7.791047 6.554315 45 H 5.418167 6.521665 6.823483 6.103205 4.910199 46 H 6.438659 7.423643 7.301235 6.143046 4.914276 47 H 6.771797 7.924897 8.077504 7.111224 5.801506 48 H 7.828306 8.929709 8.929458 7.816209 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654287 5.645088 6.483804 7.257111 7.265008 33 H 3.118536 3.594328 4.004609 4.031078 3.601439 34 H 3.194574 3.607867 4.993089 5.875140 5.633380 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338115 9.150169 10.519373 11.160729 10.513824 38 H 10.060619 10.644254 12.029920 12.855615 12.386475 39 H 8.159299 8.201746 9.487583 10.617645 10.592963 40 H 5.900361 6.136338 7.477011 8.482189 8.319612 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320381 3.653674 4.738866 5.444912 5.226993 47 H 4.006635 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188630 3.929213 4.240285 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937924 4.899523 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842283 8.677258 8.558992 5.246694 5.201356 37 H 9.136145 8.297840 9.273459 5.652407 6.812378 38 H 11.039073 9.039951 10.892920 7.038708 8.940024 39 H 9.449546 7.313977 9.450719 5.027439 8.081437 40 H 7.127318 6.394716 7.532580 2.767146 5.623241 41 H 3.368335 5.285882 4.134765 3.165038 4.518034 42 H 3.389609 8.044751 4.798041 6.928784 6.055451 43 H 2.134963 8.059000 4.132733 6.554556 4.565495 44 H 2.791909 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017906 46 H 4.248065 7.374731 6.209550 2.666751 3.061480 47 H 4.429975 8.567317 6.828812 3.905822 2.517676 48 H 3.069205 7.874693 5.717749 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310178 0.000000 38 H 4.711483 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757452 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816695 10.106692 7.357370 5.450542 42 H 11.084967 12.244074 13.927730 11.594694 9.501901 43 H 9.709099 11.156532 13.133658 11.554038 9.237548 44 H 6.037515 7.109296 9.066272 8.305759 6.107567 45 H 4.817795 5.517073 7.341621 6.676298 4.594737 46 H 5.810674 6.875701 8.450142 6.369291 4.032616 47 H 5.372559 6.960250 8.855921 7.529309 5.142404 48 H 6.701210 8.108446 9.920197 8.081951 5.695499 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401570 6.062548 4.763050 4.394182 47 H 4.895079 6.879767 5.990997 4.921320 4.816775 48 H 3.550836 5.138576 4.553026 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435401166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000017 0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3520 3350. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3133 1504. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000118 -0.000001212 -0.000000809 2 9 -0.000000109 -0.000000280 -0.000000213 3 9 0.000000972 0.000001393 0.000000643 4 8 0.000000284 0.000000419 0.000000209 5 7 -0.000000844 -0.000000008 0.000000657 6 7 -0.000000976 0.000000665 0.000000759 7 7 -0.000000888 0.000000784 0.000001324 8 7 0.000000137 -0.000000350 -0.000000485 9 7 -0.000000288 0.000000056 0.000000225 10 6 -0.000000799 0.000000852 0.000000890 11 6 -0.000000806 0.000000569 0.000000791 12 6 -0.000000383 0.000000057 0.000000122 13 6 0.000000004 -0.000000164 0.000000028 14 6 0.000000387 -0.000000219 -0.000000427 15 6 0.000000774 -0.000000258 -0.000000608 16 6 0.000000085 -0.000000623 -0.000000479 17 6 -0.000000288 -0.000001089 -0.000000759 18 6 -0.000000139 -0.000000705 -0.000000431 19 6 -0.000000221 0.000000128 -0.000000057 20 6 -0.000000145 -0.000000505 -0.000000407 21 6 -0.000000436 -0.000000828 -0.000000288 22 6 -0.000000528 -0.000000610 -0.000000282 23 6 -0.000000112 -0.000000304 0.000000018 24 6 0.000000132 0.000000057 0.000000083 25 6 0.000000181 -0.000000042 -0.000000161 26 6 0.000000305 0.000000315 0.000000033 27 6 0.000000560 0.000000738 0.000000345 28 6 0.000000833 0.000000977 0.000000253 29 6 0.000000673 0.000000726 0.000000317 30 6 0.000000371 0.000000319 0.000000092 31 6 0.000000263 0.000000090 -0.000000151 32 1 -0.000001182 0.000000967 0.000001314 33 1 -0.000000766 0.000000475 0.000000665 34 1 0.000000202 0.000000195 0.000000068 35 1 0.000000223 -0.000000567 -0.000000514 36 1 -0.000000411 -0.000001369 -0.000000937 37 1 -0.000000649 -0.000001139 -0.000000556 38 1 -0.000000712 -0.000000835 -0.000000334 39 1 0.000000322 0.000000426 0.000000158 40 1 0.000000392 0.000000118 -0.000000077 41 1 0.000000660 0.000000905 0.000000424 42 1 0.000000824 0.000000933 0.000000347 43 1 0.000000312 0.000000137 -0.000000038 44 1 -0.000000636 -0.000000300 0.000000090 45 1 -0.000000644 -0.000000321 0.000000056 46 1 0.000001074 0.000000014 -0.000000456 47 1 0.000001068 -0.000000503 -0.000000889 48 1 0.000001045 -0.000000085 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 RMS 0.000000589 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 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= -8.19D-12 DEPred=-1.98D-11 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.28128703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 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 0.000035 0.000004 NO Predicted change in Energy=-1.571483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972127 6.683884 2 9 0 -2.022714 10.800298 2.799961 3 9 0 2.363347 9.401657 -0.057883 4 8 0 1.083663 8.433641 4.451396 5 7 0 1.115816 11.188024 5.100699 6 7 0 2.092492 10.915186 5.989040 7 7 0 2.736848 12.567157 4.584382 8 7 0 -0.483747 7.382301 6.488687 9 7 0 3.757621 4.217071 11.984188 10 6 0 3.038586 11.766966 5.638120 11 6 0 1.518639 12.169503 4.271779 12 6 0 -0.113280 10.433299 5.104929 13 6 0 -0.057448 9.194437 4.170706 14 6 0 -1.348439 8.333698 4.370288 15 6 0 -1.349801 7.107176 3.450946 16 6 0 -1.467942 7.888971 5.800949 17 6 0 -2.181508 7.280185 8.044543 18 6 0 -0.860946 7.037298 7.767576 19 6 0 2.977503 4.699709 11.271015 20 6 0 0.126032 6.446917 8.681544 21 6 0 -0.110935 6.377361 10.061337 22 6 0 0.818090 5.803879 10.912872 23 6 0 2.015376 5.291680 10.394973 24 6 0 2.267407 5.364839 9.019370 25 6 0 1.329226 5.937637 8.175659 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172037 9.309947 1.960954 28 6 0 1.278439 9.746372 0.649442 29 6 0 0.303692 10.525241 0.045847 30 6 0 -0.815980 10.874536 0.793110 31 6 0 -0.919922 10.436973 2.102816 32 1 0 3.979993 11.816094 6.168302 33 1 0 0.898808 12.558089 3.475561 34 1 0 0.937432 8.020062 5.322183 35 1 0 -2.212724 8.960746 4.132448 36 1 0 -2.731555 7.071905 8.950870 37 1 0 -1.022472 6.791967 10.479758 38 1 0 0.628946 5.756651 11.979920 39 1 0 3.195468 4.970165 8.619786 40 1 0 1.519440 5.989393 7.109485 41 1 0 1.954068 8.706412 2.404506 42 1 0 0.422933 10.848259 -0.982152 43 1 0 -1.610939 11.481378 0.373718 44 1 0 -0.936737 11.089843 4.817264 45 1 0 -0.268733 10.108207 6.135430 46 1 0 -0.459650 6.501019 3.633314 47 1 0 -2.235870 6.493288 3.632629 48 1 0 -1.352913 7.413222 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895340 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428750 3.910767 5.599858 2.830063 0.000000 6 N 5.889415 5.207528 6.239343 3.088714 1.348142 7 N 7.615187 5.381392 5.631209 4.453837 2.190054 8 N 2.554263 5.259070 7.418983 2.777164 4.355299 9 N 9.345457 12.692564 13.184666 9.037283 10.146711 10 C 7.175865 5.882716 6.204441 4.042412 2.078711 11 C 6.595912 4.072119 5.207733 3.765386 1.346356 12 C 4.081871 3.015544 5.818299 2.420415 1.442326 13 C 4.030193 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840992 15 C 3.714426 3.809953 5.600356 2.946549 5.045222 16 C 1.736837 4.217764 7.161907 2.937455 4.248518 17 C 1.714132 6.318390 9.529201 4.990241 5.899981 18 C 2.541609 6.339328 8.787723 4.090028 5.314918 19 C 8.186566 11.574892 12.281264 8.002255 9.145322 20 C 3.981021 7.626405 9.492821 4.770564 6.023306 21 C 4.698408 8.714635 10.847445 6.093175 7.018214 22 C 6.072019 9.942520 11.648575 6.981178 7.928367 23 C 6.761972 10.214463 11.237224 6.787203 7.975301 24 C 6.292202 9.307545 9.934869 5.628959 7.112779 25 C 4.977262 7.986182 8.992222 4.490041 6.088307 26 C 5.254878 2.374472 3.622399 2.352801 3.023929 27 C 6.417188 3.623743 2.345918 2.641596 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681719 29 C 7.825732 3.615655 2.348484 4.938827 5.162398 30 C 6.908516 2.342898 3.605784 4.790582 4.731325 31 C 5.588279 1.354314 4.064524 3.680152 3.700758 32 H 7.951316 6.957733 6.870839 4.772576 3.120538 33 H 6.798883 3.475854 4.959149 4.242346 2.136643 34 H 4.129967 4.780563 5.734732 0.975039 3.180701 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227521 10.608648 6.054376 6.824113 37 H 4.422723 8.720464 11.371725 6.593333 7.268553 38 H 6.770981 10.804690 12.696571 8.003231 8.778413 39 H 7.117954 9.751423 9.779186 5.816430 7.441149 40 H 4.918271 7.366387 7.982912 3.637263 5.587834 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131607 43 H 7.345510 2.553446 4.506269 5.759951 5.464943 44 H 4.159720 2.309263 6.124343 3.357273 2.074355 45 H 3.480452 3.831552 6.766401 2.732969 2.038050 46 H 4.210509 4.649886 5.477951 2.605014 5.157841 47 H 3.467473 4.391937 6.575050 3.931240 5.952274 48 H 4.608104 3.475538 4.880064 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400901 6.393851 0.000000 9 N 9.142167 11.203707 7.629445 0.000000 10 C 1.320518 1.357098 5.688196 9.888909 0.000000 11 C 2.202635 1.319046 5.642829 11.302012 2.083065 12 C 2.424727 3.598270 3.370551 10.047366 3.463701 13 C 3.299933 4.399369 2.972978 10.018954 4.284464 14 C 4.596133 5.887068 2.477995 10.049376 5.713205 15 C 5.726451 6.913520 3.170743 10.356384 6.764267 16 C 4.676542 6.406693 1.303203 8.889421 5.947617 17 C 5.975401 8.007185 2.305106 7.757366 7.291876 18 C 5.188835 7.325038 1.377267 6.860369 6.489276 19 C 8.204552 10.327910 6.484383 1.161955 9.037664 20 C 5.575121 7.814117 2.460772 5.391485 6.785891 21 C 6.483098 8.741880 3.729977 4.830107 7.650632 22 C 7.210665 9.459035 4.874383 3.508065 8.265108 23 C 7.144370 9.338954 5.086786 2.591488 8.099627 24 C 6.326124 8.471297 4.247747 3.511162 7.281126 25 C 5.489980 7.670020 2.867019 4.833462 6.583471 26 C 4.052587 4.377412 4.430647 11.359812 4.677865 27 C 4.432776 4.465470 5.192091 11.536372 4.800260 28 C 5.526311 5.056435 6.541476 12.852860 5.662846 29 C 6.218794 5.539672 7.211679 13.937239 6.347838 30 C 5.954708 5.464549 6.689221 13.801446 6.255257 31 C 4.940249 4.905896 5.362567 12.578081 5.471475 32 H 2.099149 2.149025 6.299693 9.571788 1.081551 33 H 3.231344 2.146615 6.146475 12.253250 3.143435 34 H 3.187571 4.945535 1.946078 8.173036 4.307430 35 H 5.079533 6.140741 3.321553 10.945196 6.141512 36 H 6.842126 8.897609 3.348333 7.711064 8.143245 37 H 6.846203 9.068669 4.070303 5.634066 8.042653 38 H 8.040093 10.272303 5.833907 3.486966 9.063590 39 H 6.593987 8.614471 4.888416 3.493189 7.423709 40 H 5.084016 7.150189 2.517606 5.649187 6.152485 41 H 4.212687 4.502217 4.937281 10.732069 4.582514 42 H 7.168641 6.268581 8.285431 14.940508 7.177302 43 H 6.750394 6.149135 7.447539 14.710358 7.029479 44 H 3.252659 3.966348 4.092031 10.983479 4.115276 45 H 2.499606 4.181590 2.757097 9.226321 3.733250 46 H 5.616737 6.922438 2.988376 9.630104 6.632277 47 H 6.621222 7.907315 3.466605 10.528611 7.723572 48 H 6.082936 6.931983 4.178300 11.320472 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199324 4.781320 4.814832 3.912039 4.671489 18 C 6.650004 4.379671 4.270402 3.668769 4.344785 19 C 10.339991 8.969259 8.934646 8.918503 9.256076 20 C 7.357538 5.361034 5.284902 4.931626 5.474777 21 C 8.350054 6.404421 6.529802 6.143835 6.764961 22 C 9.225836 7.485397 7.597319 7.341610 7.879002 23 C 9.221969 7.678020 7.633454 7.540952 7.927166 24 C 8.330889 6.832262 6.601539 6.595637 6.864931 25 C 7.356107 5.632156 5.345022 5.233722 5.555890 26 C 3.298953 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620877 3.664962 28 C 4.364698 4.718063 3.806380 4.768735 4.660625 29 C 4.694486 5.077069 4.349244 5.121834 5.100186 30 C 4.385035 4.390930 3.847890 4.419906 4.641342 31 C 3.694948 3.108596 2.562016 3.122310 3.617982 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862499 3.565362 4.867867 5.896550 34 H 4.319608 2.641005 1.922197 2.495932 3.092947 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120563 5.739825 5.874177 4.948420 5.670948 37 H 8.597333 6.555510 6.819624 6.309422 7.043486 38 H 10.066362 8.347899 8.559984 8.273918 8.859049 39 H 8.575977 7.290258 6.944080 7.072388 7.207163 40 H 6.800465 5.141237 4.625506 4.606918 4.781934 41 H 3.958448 3.814231 2.720998 3.861317 3.816823 42 H 5.527210 6.124727 5.433032 6.173280 6.065529 43 H 5.046054 5.072062 4.696866 5.094052 5.354546 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037629 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484480 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303386 6.767302 27 C 4.871779 7.237145 6.558569 10.544726 7.379526 28 C 6.126220 8.528824 7.910998 11.881644 8.759515 29 C 6.573417 8.982525 8.552615 12.926349 9.551940 30 C 5.866610 8.207759 7.960502 12.739918 9.094976 31 C 4.524249 6.845512 6.606873 11.496173 7.764936 32 H 6.725863 7.877744 6.987794 8.813944 7.070888 33 H 5.727967 7.630218 7.210913 11.262514 8.065102 34 H 2.456059 4.205526 3.190601 7.111627 3.797165 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603313 2.937508 37 H 4.826294 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880389 4.631825 2.673887 3.406765 40 H 3.774269 4.029578 2.682802 4.594298 2.149950 41 H 4.890214 7.137726 6.282736 9.783459 6.917242 42 H 7.638276 10.049651 9.629616 13.945272 10.622946 43 H 6.510044 8.764538 8.659185 13.630698 9.868275 44 H 3.390486 5.145705 5.013303 9.889692 6.133425 45 H 2.544600 3.911666 3.527762 8.134135 4.477006 46 H 2.764363 4.799045 4.188168 8.566984 5.082379 47 H 2.690587 4.481869 4.391372 9.420251 5.574251 48 H 3.434103 5.704702 5.401275 10.236052 6.523411 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038607 9.082125 9.040802 7.933319 6.720639 27 C 8.709896 9.620532 9.380319 8.159961 7.072464 28 C 10.092788 11.004234 10.740705 9.499031 8.435223 29 C 10.848358 11.859515 11.722817 10.536130 9.391042 30 C 10.325779 11.436404 11.462140 10.369927 9.136570 31 C 8.970672 10.104619 10.190676 9.150100 7.885563 32 H 7.840359 8.285849 8.018258 7.258114 6.753688 33 H 9.088093 10.046863 10.095826 9.184210 8.130594 34 H 5.124170 6.015107 5.859969 4.742176 3.554198 35 H 6.800230 8.070056 8.399887 7.542157 6.167021 36 H 2.929706 4.249391 5.271431 5.282839 4.286894 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265336 9.061315 8.689748 7.417595 6.431388 42 H 11.926131 12.926465 12.761286 11.554238 10.430775 43 H 11.052193 12.215070 12.324289 11.278338 10.012388 44 H 7.098573 8.256953 8.569977 7.791014 6.554283 45 H 5.418197 6.521685 6.823475 6.103168 4.910159 46 H 6.438662 7.423650 7.301253 6.143073 4.914302 47 H 6.771785 7.924891 8.077515 7.111250 5.801532 48 H 7.828308 8.929714 8.929471 7.816229 6.535094 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645101 6.483822 7.257130 7.265024 33 H 3.118532 3.594317 4.004600 4.031076 3.601444 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295130 8.312990 9.599299 10.021860 9.202091 37 H 8.338146 9.150198 10.519402 11.160759 10.513856 38 H 10.060639 10.644273 12.029940 12.855634 12.386496 39 H 8.159265 8.201709 9.487547 10.617611 10.592930 40 H 5.900322 6.136297 7.476973 8.482154 8.319579 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320375 3.653665 4.738856 5.444903 5.226985 47 H 4.006636 4.726722 5.642015 5.964145 5.410572 48 H 2.663787 3.188633 3.929215 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514546 0.000000 33 H 3.113092 4.158738 0.000000 34 H 4.433457 4.937910 4.899510 0.000000 35 H 2.823116 7.116702 4.801459 3.496261 0.000000 36 H 7.842292 8.677263 8.559016 5.246698 5.201355 37 H 9.136177 8.297901 9.273525 5.652435 6.812389 38 H 11.039093 9.039981 10.892956 7.038725 8.940030 39 H 9.449514 7.313822 9.450624 5.027403 8.081428 40 H 7.127284 6.394575 7.532486 2.767092 5.623232 41 H 3.368335 5.285892 4.134749 3.165038 4.518034 42 H 3.389608 8.044772 4.798039 6.928784 6.055454 43 H 2.134963 8.059017 4.132744 6.554556 4.565499 44 H 2.791908 5.150434 2.706500 3.631943 2.574911 45 H 4.098061 4.579261 3.799997 2.544908 3.017897 46 H 4.248059 7.374727 6.209540 2.666759 3.061480 47 H 4.429977 8.567313 6.828813 3.905826 2.517679 48 H 3.069203 7.874700 5.717748 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310158 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297344 4.956761 4.300709 0.000000 40 H 4.757467 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816722 10.106710 7.357331 5.450497 42 H 11.084971 12.244104 13.927750 11.594660 9.501868 43 H 9.709108 11.156564 13.133678 11.554007 9.237517 44 H 6.037541 7.109355 9.066308 8.305706 6.107509 45 H 4.817814 5.517133 7.341657 6.676241 4.594668 46 H 5.810668 6.875697 8.450145 6.369325 4.032657 47 H 5.372540 6.960224 8.855906 7.529347 5.142450 48 H 6.701200 8.108443 9.920199 8.081976 5.695525 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492815 6.401560 6.062541 4.763050 4.394182 47 H 4.895078 6.879768 5.991000 4.921323 4.816771 48 H 3.550841 5.138575 4.553023 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436629580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -0.000012 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1102 310. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000113 -0.000001100 -0.000000895 2 9 0.000000005 -0.000000378 -0.000000250 3 9 0.000001083 0.000001370 0.000000562 4 8 0.000000247 0.000000322 0.000000121 5 7 -0.000000621 0.000000650 0.000000425 6 7 -0.000000652 0.000000174 0.000000797 7 7 -0.000001246 0.000000918 0.000000945 8 7 0.000000085 -0.000000436 -0.000000208 9 7 -0.000000180 0.000000121 0.000000197 10 6 -0.000001182 0.000000705 0.000001272 11 6 -0.000000732 0.000000473 0.000000711 12 6 -0.000000620 -0.000000216 0.000000207 13 6 0.000000195 0.000000249 -0.000000015 14 6 0.000000268 -0.000000448 -0.000000408 15 6 0.000000990 -0.000000200 -0.000000598 16 6 0.000000074 -0.000000540 -0.000000547 17 6 -0.000000128 -0.000001140 -0.000000796 18 6 -0.000000076 -0.000000679 -0.000000473 19 6 -0.000000259 -0.000000129 0.000000169 20 6 -0.000000126 -0.000000509 -0.000000347 21 6 -0.000000424 -0.000000738 -0.000000514 22 6 -0.000000407 -0.000000625 -0.000000247 23 6 -0.000000255 -0.000000101 -0.000000143 24 6 0.000000069 0.000000091 -0.000000062 25 6 0.000000091 -0.000000129 -0.000000068 26 6 0.000000306 0.000000298 0.000000129 27 6 0.000000608 0.000000747 0.000000274 28 6 0.000000701 0.000000943 0.000000509 29 6 0.000000671 0.000000771 0.000000240 30 6 0.000000409 0.000000307 0.000000035 31 6 0.000000160 0.000000108 0.000000091 32 1 -0.000001102 0.000001002 0.000001339 33 1 -0.000000694 0.000000401 0.000000768 34 1 0.000000159 0.000000205 0.000000080 35 1 0.000000151 -0.000000573 -0.000000554 36 1 -0.000000374 -0.000001432 -0.000000905 37 1 -0.000000671 -0.000001080 -0.000000559 38 1 -0.000000692 -0.000000815 -0.000000313 39 1 0.000000304 0.000000390 0.000000184 40 1 0.000000349 0.000000114 -0.000000075 41 1 0.000000660 0.000000921 0.000000387 42 1 0.000000810 0.000000931 0.000000347 43 1 0.000000310 0.000000130 -0.000000042 44 1 -0.000000587 -0.000000283 0.000000042 45 1 -0.000000615 -0.000000237 0.000000101 46 1 0.000000996 0.000000028 -0.000000480 47 1 0.000001004 -0.000000516 -0.000000884 48 1 0.000001050 -0.000000063 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 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 0.000000225 RMS 0.000000050 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -3.64D-12 DEPred=-1.57D-11 R= 2.31D-01 Trust test= 2.31D-01 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.79780242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 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0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.411552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972149 6.683889 2 9 0 -2.022718 10.800280 2.799957 3 9 0 2.363365 9.401681 -0.057873 4 8 0 1.083672 8.433648 4.451401 5 7 0 1.115798 11.188039 5.100696 6 7 0 2.092485 10.915209 5.989027 7 7 0 2.736804 12.567202 4.584378 8 7 0 -0.483741 7.382289 6.488683 9 7 0 3.757602 4.217025 11.984184 10 6 0 3.038562 11.767008 5.638109 11 6 0 1.518600 12.169530 4.271780 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348428 8.333688 4.370285 15 6 0 -1.349774 7.107163 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280207 8.044550 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977487 4.699670 11.271012 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110903 6.377421 10.061345 22 6 0 0.818117 5.803928 10.912880 23 6 0 2.015365 5.291653 10.394972 24 6 0 2.267368 5.364749 9.019359 25 6 0 1.329193 5.937558 8.175649 26 6 0 0.054298 9.652226 2.721914 27 6 0 1.172049 9.309959 1.960960 28 6 0 1.278451 9.746386 0.649449 29 6 0 0.303699 10.525245 0.045851 30 6 0 -0.815979 10.874530 0.793110 31 6 0 -0.919921 10.436965 2.102816 32 1 0 3.979971 11.816148 6.168285 33 1 0 0.898758 12.558111 3.475568 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960727 4.132437 36 1 0 -2.731540 7.071935 8.950880 37 1 0 -1.022410 6.792088 10.479771 38 1 0 0.628997 5.756751 11.979934 39 1 0 3.195401 4.970016 8.619768 40 1 0 1.519383 5.989267 7.109468 41 1 0 1.954085 8.706430 2.404514 42 1 0 0.422941 10.848265 -0.982148 43 1 0 -1.610941 11.481365 0.373716 44 1 0 -0.936753 11.089831 4.817267 45 1 0 -0.268734 10.108205 6.135432 46 1 0 -0.459622 6.501011 3.633325 47 1 0 -2.235842 6.493271 3.632622 48 1 0 -1.352877 7.413206 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895320 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428725 3.910759 5.599851 2.830068 0.000000 6 N 5.889399 5.207521 6.239323 3.088713 1.348142 7 N 7.615161 5.381377 5.631206 4.453852 2.190053 8 N 2.554264 5.259070 7.418986 2.777167 4.355315 9 N 9.345454 12.692571 13.184676 9.037291 10.146752 10 C 7.175846 5.882705 6.204424 4.042420 2.078711 11 C 6.595881 4.072105 5.207736 3.765400 1.346356 12 C 4.081843 3.015544 5.818298 2.420416 1.442326 13 C 4.030182 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840994 15 C 3.714443 3.809955 5.600359 2.946545 5.045222 16 C 1.736837 4.217757 7.161908 2.937455 4.248518 17 C 1.714133 6.318376 9.529201 4.990237 5.899965 18 C 2.541608 6.339321 8.787724 4.090027 5.314920 19 C 8.186564 11.574898 12.281274 8.002264 9.145361 20 C 3.981020 7.626403 9.492824 4.770566 6.023321 21 C 4.698409 8.714613 10.847429 6.093156 7.018183 22 C 6.072019 9.942504 11.648563 6.981164 7.928351 23 C 6.761970 10.214467 11.237232 6.787209 7.975333 24 C 6.292198 9.307567 9.934897 5.628989 7.112858 25 C 4.977259 7.986203 8.992249 4.490074 6.088384 26 C 5.254869 2.374472 3.622399 2.352800 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659001 28 C 7.585364 4.078369 1.340210 4.026917 4.681711 29 C 7.825725 3.615655 2.348484 4.938827 5.162389 30 C 6.908504 2.342898 3.605784 4.790581 4.731315 31 C 5.588266 1.354314 4.064524 3.680152 3.700749 32 H 7.951302 6.957722 6.870816 4.772582 3.120538 33 H 6.798846 3.475837 4.959167 4.242362 2.136643 34 H 4.129962 4.780562 5.734732 0.975039 3.180713 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449983 7.227506 10.608648 6.054372 6.824093 37 H 4.422725 8.720422 11.371692 6.593295 7.268478 38 H 6.770982 10.804664 12.696549 8.003207 8.778371 39 H 7.117950 9.751459 9.779233 5.816479 7.441265 40 H 4.918264 7.366425 7.982960 3.637329 5.587958 41 H 6.558436 4.511712 2.591184 2.240932 3.759056 42 H 8.859636 4.504206 2.590779 5.982507 6.131597 43 H 7.345496 2.553446 4.506269 5.759951 5.464933 44 H 4.159681 2.309263 6.124346 3.357273 2.074354 45 H 3.480427 3.831556 6.766399 2.732966 2.038050 46 H 4.210523 4.649891 5.477963 2.605012 5.157844 47 H 3.467503 4.391934 6.575052 3.931238 5.952275 48 H 4.608121 3.475543 4.880061 3.343427 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400923 6.393873 0.000000 9 N 9.142220 11.203776 7.629444 0.000000 10 C 1.320517 1.357098 5.688221 9.888980 0.000000 11 C 2.202635 1.319045 5.642845 11.302063 2.083065 12 C 2.424727 3.598270 3.370557 10.047385 3.463700 13 C 3.299929 4.399373 2.972982 10.018962 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913524 3.170734 10.356366 6.764268 16 C 4.676548 6.406695 1.303203 8.889420 5.947624 17 C 5.975394 8.007171 2.305106 7.757363 7.291869 18 C 5.188846 7.325047 1.377267 6.860368 6.489289 19 C 8.204604 10.327975 6.484382 1.161955 9.037732 20 C 5.575146 7.814143 2.460772 5.391484 6.785922 21 C 6.483071 8.741853 3.729971 4.830108 7.650608 22 C 7.210654 9.459025 4.874379 3.508066 8.265102 23 C 7.144416 9.339008 5.086785 2.591488 8.099685 24 C 6.326223 8.471408 4.247751 3.511161 7.281244 25 C 5.490076 7.670122 2.867024 4.833461 6.583581 26 C 4.052575 4.377407 4.430649 11.359820 4.677855 27 C 4.432760 4.465469 5.192093 11.536381 4.800249 28 C 5.526292 5.056428 6.541478 12.852869 5.662829 29 C 6.218776 5.539659 7.211680 13.937248 6.347819 30 C 5.954693 5.464533 6.689221 13.801454 6.255239 31 C 4.940237 4.905883 5.362568 12.578088 5.471462 32 H 2.099149 2.149025 6.299721 9.571875 1.081551 33 H 3.231344 2.146615 6.146487 12.253295 3.143435 34 H 3.187582 4.945557 1.946081 8.173043 4.307449 35 H 5.079537 6.140739 3.321554 10.945197 6.141514 36 H 6.842116 8.897588 3.348333 7.711058 8.143233 37 H 6.846129 9.068588 4.070292 5.634068 8.042575 38 H 8.040053 10.272261 5.833901 3.486968 9.063550 39 H 6.594130 8.614634 4.888422 3.493187 7.423880 40 H 5.084166 7.150344 2.517616 5.649187 6.152650 41 H 4.212671 4.502224 4.937285 10.732078 4.582507 42 H 7.168622 6.268566 8.285432 14.940517 7.177281 43 H 6.750380 6.149115 7.447539 14.710366 7.029460 44 H 3.252661 3.966344 4.092031 10.983494 4.115274 45 H 2.499609 4.181589 2.757106 9.226336 3.733251 46 H 5.616736 6.922449 2.988361 9.630078 6.632283 47 H 6.621223 7.907318 3.466597 10.528592 7.723576 48 H 6.082926 6.931980 4.178290 11.320452 6.979494 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199305 4.781299 4.814824 3.912039 4.671499 18 C 6.650006 4.379664 4.270399 3.668768 4.344783 19 C 10.340039 8.969277 8.934654 8.918501 9.256060 20 C 7.357555 5.361036 5.284903 4.931625 5.474769 21 C 8.350022 6.404388 6.529781 6.143828 6.764961 22 C 9.225820 7.485375 7.597304 7.341604 7.878999 23 C 9.222008 7.678033 7.633460 7.540950 7.927151 24 C 8.330978 6.832309 6.601566 6.595640 6.864907 25 C 7.356190 5.632205 5.345051 5.233726 5.555866 26 C 3.298952 2.513350 1.523503 2.534425 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660628 29 C 4.694479 5.077069 4.349244 5.121834 5.100190 30 C 4.385023 4.390929 3.847890 4.419905 4.641345 31 C 3.694938 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319626 2.641008 1.922198 2.495930 3.092939 35 H 4.923267 2.742592 2.168247 1.093959 2.155181 36 H 8.120538 5.739802 5.874169 4.948421 5.670961 37 H 8.597253 6.555441 6.819583 6.309408 7.043494 38 H 10.066318 8.347859 8.559959 8.273909 8.859051 39 H 8.576110 7.290332 6.944124 7.072396 7.207131 40 H 6.800597 5.141322 4.625560 4.606927 4.781897 41 H 3.958458 3.814230 2.720999 3.861319 3.816825 42 H 5.527203 6.124726 5.433032 6.173280 6.065532 43 H 5.046039 5.072062 4.696866 5.094050 5.354549 44 H 2.737164 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177099 2.725876 4.169097 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544736 7.379528 28 C 6.126220 8.528821 7.910997 11.881653 8.759517 29 C 6.573415 8.982520 8.552613 12.926358 9.551941 30 C 5.866606 8.207751 7.960499 12.739926 9.094976 31 C 4.524245 6.845502 6.606869 11.496180 7.764935 32 H 6.725872 7.877742 6.987813 8.814026 7.070926 33 H 5.727960 7.630192 7.210910 11.262555 8.065113 34 H 2.456058 4.205523 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774274 4.029567 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282738 9.783469 6.917246 42 H 7.638274 10.049647 9.629615 13.945281 10.622947 43 H 6.510040 8.764528 8.659180 13.630705 9.868273 44 H 3.390474 5.145676 5.013290 9.889705 6.133421 45 H 2.544599 3.911645 3.527755 8.134149 4.477008 46 H 2.764362 4.799052 4.188162 8.566961 5.082365 47 H 2.690591 4.481889 4.391375 9.420234 5.574247 48 H 3.434104 5.704711 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082111 9.040807 7.933345 6.720665 27 C 8.709879 9.620519 9.380326 8.159988 7.072492 28 C 10.092771 11.004222 10.740712 9.499058 8.435249 29 C 10.848340 11.859502 11.722823 10.536155 9.391066 30 C 10.325759 11.436390 11.462145 10.369951 9.136593 31 C 8.970652 10.104604 10.190681 9.150123 7.885586 32 H 7.840339 8.285849 8.018328 7.258249 6.753810 33 H 9.088058 10.046845 10.095859 9.184289 8.130667 34 H 5.124152 6.015094 5.859975 4.742204 3.554230 35 H 6.800224 8.070052 8.399888 7.542164 6.167028 36 H 2.929714 4.249394 5.271424 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265320 9.061304 8.689757 7.417625 6.431418 42 H 11.926113 12.926452 12.761293 11.554263 10.430799 43 H 11.052173 12.215056 12.324293 11.278361 10.012409 44 H 7.098535 8.256926 8.569986 7.791055 6.554323 45 H 5.418160 6.521660 6.823486 6.103214 4.910209 46 H 6.438658 7.423642 7.301231 6.143039 4.914269 47 H 6.771800 7.924898 8.077501 7.111216 5.801498 48 H 7.828306 8.929707 8.929454 7.816204 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654285 5.645085 6.483801 7.257107 7.265004 33 H 3.118537 3.594331 4.004612 4.031079 3.601437 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094463 36 H 7.295123 8.312987 9.599296 10.021855 9.202082 37 H 8.338108 9.150162 10.519366 11.160722 10.513817 38 H 10.060614 10.644249 12.029916 12.855610 12.386471 39 H 8.159308 8.201755 9.487592 10.617654 10.592971 40 H 5.900371 6.136349 7.477021 8.482198 8.319621 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031722 45 H 3.458956 4.487680 5.711454 6.130628 5.424679 46 H 3.320382 3.653675 4.738868 5.444914 5.226995 47 H 4.006636 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188630 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514531 0.000000 33 H 3.113085 4.158738 0.000000 34 H 4.433457 4.937928 4.899527 0.000000 35 H 2.823113 7.116705 4.801451 3.496261 0.000000 36 H 7.842281 8.677256 8.558985 5.246694 5.201356 37 H 9.136137 8.297826 9.273444 5.652400 6.812376 38 H 11.039068 9.039944 10.892911 7.038703 8.940023 39 H 9.449554 7.314017 9.450743 5.027448 8.081439 40 H 7.127327 6.394753 7.532604 2.767160 5.623243 41 H 3.368335 5.285880 4.134769 3.165039 4.518034 42 H 3.389609 8.044746 4.798042 6.928784 6.055450 43 H 2.134963 8.058996 4.132731 6.554556 4.565494 44 H 2.791909 5.150434 2.706493 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017908 46 H 4.248066 7.374733 6.209552 2.666749 3.061480 47 H 4.429975 8.567318 6.828812 3.905821 2.517676 48 H 3.069206 7.874692 5.717749 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816689 10.106688 7.357380 5.450554 42 H 11.084966 12.244067 13.927726 11.594703 9.501910 43 H 9.709097 11.156524 13.133653 11.554046 9.237555 44 H 6.037508 7.109281 9.066263 8.305772 6.107581 45 H 4.817790 5.517059 7.341613 6.676312 4.594754 46 H 5.810677 6.875702 8.450142 6.369282 4.032606 47 H 5.372564 6.960255 8.855924 7.529298 5.142392 48 H 6.701213 8.108446 9.920197 8.081945 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492825 6.401572 6.062550 4.763049 4.394181 47 H 4.895080 6.879767 5.990997 4.921319 4.816775 48 H 3.550835 5.138577 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434556002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000018 0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1102 310. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000130 -0.000001222 -0.000000800 2 9 -0.000000126 -0.000000266 -0.000000216 3 9 0.000000967 0.000001393 0.000000647 4 8 0.000000289 0.000000427 0.000000208 5 7 -0.000000831 -0.000000159 0.000000656 6 7 -0.000001056 0.000000796 0.000000747 7 7 -0.000000738 0.000000722 0.000001319 8 7 0.000000120 -0.000000333 -0.000000530 9 7 -0.000000304 0.000000064 0.000000218 10 6 -0.000000778 0.000000873 0.000000867 11 6 -0.000000893 0.000000621 0.000000911 12 6 -0.000000328 0.000000075 0.000000102 13 6 -0.000000034 -0.000000188 0.000000023 14 6 0.000000378 -0.000000208 -0.000000437 15 6 0.000000761 -0.000000257 -0.000000598 16 6 0.000000129 -0.000000639 -0.000000476 17 6 -0.000000324 -0.000001084 -0.000000739 18 6 -0.000000130 -0.000000701 -0.000000449 19 6 -0.000000213 0.000000130 -0.000000065 20 6 -0.000000141 -0.000000514 -0.000000390 21 6 -0.000000450 -0.000000832 -0.000000277 22 6 -0.000000537 -0.000000614 -0.000000287 23 6 -0.000000086 -0.000000323 0.000000039 24 6 0.000000144 0.000000055 0.000000102 25 6 0.000000179 -0.000000026 -0.000000184 26 6 0.000000313 0.000000304 0.000000036 27 6 0.000000546 0.000000737 0.000000362 28 6 0.000000842 0.000000978 0.000000238 29 6 0.000000675 0.000000723 0.000000319 30 6 0.000000363 0.000000321 0.000000101 31 6 0.000000283 0.000000084 -0.000000171 32 1 -0.000001199 0.000000966 0.000001296 33 1 -0.000000784 0.000000497 0.000000637 34 1 0.000000210 0.000000191 0.000000062 35 1 0.000000227 -0.000000573 -0.000000507 36 1 -0.000000411 -0.000001363 -0.000000943 37 1 -0.000000646 -0.000001146 -0.000000557 38 1 -0.000000716 -0.000000838 -0.000000329 39 1 0.000000328 0.000000432 0.000000154 40 1 0.000000396 0.000000122 -0.000000075 41 1 0.000000663 0.000000902 0.000000428 42 1 0.000000824 0.000000934 0.000000346 43 1 0.000000311 0.000000140 -0.000000040 44 1 -0.000000640 -0.000000299 0.000000097 45 1 -0.000000645 -0.000000326 0.000000053 46 1 0.000001078 0.000000011 -0.000000456 47 1 0.000001073 -0.000000503 -0.000000891 48 1 0.000001043 -0.000000087 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000246 RMS 0.000000058 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= 7.32D-11 DEPred=-2.41D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-6.19164562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Quartic linear search produced a step of -0.90098. Iteration 1 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 0.00000 -0.00000 2.61684 R51 2.04938 0.00000 -0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 -0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 -0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 0.00000 -0.00000 2.01239 A10 2.12075 0.00000 -0.00000 0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 0.00000 -0.00000 2.20880 A15 1.96613 0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 -0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 -0.00000 -0.00000 0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 -0.00000 0.00000 -0.00000 1.86941 A24 1.90983 0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 0.00000 -0.00000 1.91143 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 0.00000 1.93015 A36 1.89777 0.00000 -0.00000 0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 0.00000 1.89074 A39 1.98197 0.00000 -0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 0.00000 -0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 0.00000 2.24680 A45 1.98998 -0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 -0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 0.00000 2.09132 A55 2.10137 -0.00000 -0.00000 0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 -0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 -0.00000 0.00000 2.14069 A68 2.04351 -0.00000 -0.00000 0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 -0.00000 0.00000 2.09483 A70 2.08522 -0.00000 -0.00000 0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 -0.00000 0.00000 2.07601 A74 2.13520 -0.00000 -0.00000 0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 A76 2.09788 -0.00000 -0.00000 0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 -0.00000 0.00000 -0.00000 2.12142 A78 2.08204 0.00000 -0.00000 0.00000 -0.00000 2.08204 A79 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 -0.00000 0.00000 -0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05241 -0.00000 -0.00000 0.00000 0.00000 2.05241 A83 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A84 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 -0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 -0.00000 -0.00001 0.00000 -0.00000 3.11795 D3 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 -0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 -0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 -0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97791 0.00000 -0.00000 -0.00000 -0.00001 -2.97792 D8 0.00387 -0.00000 -0.00000 0.00000 -0.00000 0.00387 D9 3.10637 -0.00000 -0.00000 0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 -0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 -0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 -0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 -0.00001 -0.00000 -0.00001 -1.58682 D15 2.55027 -0.00000 -0.00001 -0.00000 -0.00001 2.55026 D16 0.50799 -0.00000 -0.00001 -0.00000 -0.00001 0.50798 D17 1.50695 0.00000 -0.00001 -0.00000 -0.00001 1.50694 D18 -0.63915 -0.00000 -0.00001 -0.00000 -0.00001 -0.63916 D19 -2.68143 -0.00000 -0.00001 -0.00000 -0.00001 -2.68144 D20 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 -0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 -0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 -0.00000 0.00000 -0.00702 D27 -3.12471 0.00000 0.00001 -0.00000 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D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D104 3.13620 0.00000 -0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 -0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 -0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D115 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.612283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972132 6.683886 2 9 0 -2.022716 10.800293 2.799959 3 9 0 2.363350 9.401660 -0.057882 4 8 0 1.083663 8.433641 4.451397 5 7 0 1.115814 11.188024 5.100699 6 7 0 2.092488 10.915188 5.989042 7 7 0 2.736845 12.567159 4.584386 8 7 0 -0.483746 7.382300 6.488686 9 7 0 3.757621 4.217065 11.984186 10 6 0 3.038581 11.766969 5.638125 11 6 0 1.518638 12.169502 4.271780 12 6 0 -0.113282 10.433299 5.104928 13 6 0 -0.057448 9.194437 4.170706 14 6 0 -1.348438 8.333697 4.370288 15 6 0 -1.349800 7.107175 3.450945 16 6 0 -1.467941 7.888970 5.800949 17 6 0 -2.181505 7.280191 8.044545 18 6 0 -0.860945 7.037300 7.767576 19 6 0 2.977502 4.699704 11.271013 20 6 0 0.126034 6.446918 8.681544 21 6 0 -0.110932 6.377366 10.061337 22 6 0 0.818093 5.803882 10.912872 23 6 0 2.015375 5.291677 10.394972 24 6 0 2.267405 5.364833 9.019368 25 6 0 1.329224 5.937633 8.175657 26 6 0 0.054292 9.652224 2.721911 27 6 0 1.172039 9.309949 1.960954 28 6 0 1.278441 9.746374 0.649443 29 6 0 0.303693 10.525240 0.045847 30 6 0 -0.815981 10.874533 0.793109 31 6 0 -0.919923 10.436970 2.102815 32 1 0 3.979987 11.816099 6.168309 33 1 0 0.898809 12.558087 3.475559 34 1 0 0.937432 8.020063 5.322183 35 1 0 -2.212724 8.960745 4.132448 36 1 0 -2.731551 7.071914 8.950873 37 1 0 -1.022467 6.791976 10.479759 38 1 0 0.628951 5.756658 11.979920 39 1 0 3.195463 4.970153 8.619783 40 1 0 1.519436 5.989386 7.109483 41 1 0 1.954071 8.706414 2.404507 42 1 0 0.422934 10.848258 -0.982152 43 1 0 -1.610940 11.481373 0.373716 44 1 0 -0.936738 11.089842 4.817260 45 1 0 -0.268737 10.108208 6.135429 46 1 0 -0.459648 6.501020 3.633311 47 1 0 -2.235868 6.493285 3.632630 48 1 0 -1.352916 7.413222 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895336 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643134 4.240032 4.786256 0.000000 5 N 5.428744 3.910768 5.599857 2.830063 0.000000 6 N 5.889408 5.207529 6.239344 3.088714 1.348142 7 N 7.615181 5.381395 5.631210 4.453837 2.190053 8 N 2.554263 5.259069 7.418984 2.777163 4.355299 9 N 9.345456 12.692565 13.184666 9.037282 10.146714 10 C 7.175858 5.882719 6.204444 4.042414 2.078711 11 C 6.595907 4.072122 5.207730 3.765385 1.346356 12 C 4.081866 3.015544 5.818298 2.420416 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000779 5.875934 2.435505 3.840992 15 C 3.714428 3.809950 5.600358 2.946550 5.045223 16 C 1.736837 4.217762 7.161907 2.937455 4.248516 17 C 1.714132 6.318387 9.529201 4.990239 5.899975 18 C 2.541609 6.339326 8.787723 4.090026 5.314915 19 C 8.186566 11.574892 12.281264 8.002255 9.145325 20 C 3.981020 7.626404 9.492821 4.770563 6.023305 21 C 4.698408 8.714632 10.847443 6.093173 7.018210 22 C 6.072019 9.942518 11.648573 6.981176 7.928365 23 C 6.761972 10.214463 11.237224 6.787202 7.975302 24 C 6.292202 9.307546 9.934870 5.628960 7.112783 25 C 4.977262 7.986182 8.992223 4.490042 6.088310 26 C 5.254877 2.374472 3.622399 2.352801 3.023929 27 C 6.417188 3.623743 2.345918 2.641596 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681719 29 C 7.825732 3.615655 2.348484 4.938827 5.162398 30 C 6.908514 2.342898 3.605784 4.790581 4.731326 31 C 5.588277 1.354314 4.064524 3.680152 3.700759 32 H 7.951309 6.957735 6.870843 4.772578 3.120538 33 H 6.798879 3.475857 4.959145 4.242344 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180701 35 H 2.836821 2.279378 6.220427 3.353466 4.120369 36 H 2.449981 7.227517 10.608648 6.054375 6.824106 37 H 4.422723 8.720460 11.371723 6.593330 7.268546 38 H 6.770981 10.804688 12.696569 8.003229 8.778409 39 H 7.117954 9.751424 9.779189 5.816433 7.441157 40 H 4.918270 7.366388 7.982915 3.637266 5.587841 41 H 6.558437 4.511712 2.591184 2.240931 3.759058 42 H 8.859642 4.504206 2.590779 5.982507 6.131607 43 H 7.345507 2.553446 4.506269 5.759951 5.464944 44 H 4.159717 2.309261 6.124340 3.357273 2.074354 45 H 3.480445 3.831550 6.766401 2.732970 2.038050 46 H 4.210514 4.649882 5.477950 2.605014 5.157840 47 H 3.467477 4.391935 6.575053 3.931240 5.952274 48 H 4.608105 3.475533 4.880069 3.343440 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400900 6.393850 0.000000 9 N 9.142169 11.203709 7.629444 0.000000 10 C 1.320518 1.357098 5.688195 9.888911 0.000000 11 C 2.202635 1.319045 5.642829 11.302014 2.083065 12 C 2.424727 3.598270 3.370552 10.047370 3.463701 13 C 3.299933 4.399370 2.972979 10.018954 4.284465 14 C 4.596133 5.887068 2.477995 10.049375 5.713205 15 C 5.726452 6.913521 3.170744 10.356384 6.764269 16 C 4.676540 6.406691 1.303203 8.889421 5.947615 17 C 5.975392 8.007178 2.305106 7.757366 7.291868 18 C 5.188831 7.325034 1.377267 6.860369 6.489271 19 C 8.204554 10.327911 6.484383 1.161955 9.037666 20 C 5.575118 7.814115 2.460772 5.391485 6.785888 21 C 6.483091 8.741874 3.729976 4.830108 7.650625 22 C 7.210660 9.459030 4.874383 3.508066 8.265103 23 C 7.144371 9.338954 5.086785 2.591488 8.099627 24 C 6.326129 8.471301 4.247747 3.511162 7.281131 25 C 5.489983 7.670023 2.867019 4.833461 6.583475 26 C 4.052588 4.377413 4.430647 11.359812 4.677867 27 C 4.432777 4.465471 5.192091 11.536371 4.800262 28 C 5.526312 5.056437 6.541476 12.852859 5.662849 29 C 6.218796 5.539675 7.211679 13.937239 6.347841 30 C 5.954710 5.464553 6.689221 13.801446 6.255260 31 C 4.940250 4.905899 5.362567 12.578081 5.471478 32 H 2.099149 2.149025 6.299692 9.571791 1.081551 33 H 3.231344 2.146615 6.146475 12.253252 3.143435 34 H 3.187570 4.945535 1.946077 8.173036 4.307430 35 H 5.079531 6.140740 3.321553 10.945196 6.141511 36 H 6.842116 8.897600 3.348333 7.711063 8.143235 37 H 6.846193 9.068659 4.070303 5.634066 8.042642 38 H 8.040087 10.272296 5.833906 3.486967 9.063582 39 H 6.593996 8.614479 4.888416 3.493189 7.423719 40 H 5.084024 7.150196 2.517606 5.649187 6.152493 41 H 4.212687 4.502217 4.937281 10.732068 4.582516 42 H 7.168643 6.268584 8.285430 14.940508 7.177305 43 H 6.750395 6.149138 7.447538 14.710358 7.029482 44 H 3.252659 3.966347 4.092033 10.983483 4.115275 45 H 2.499606 4.181590 2.757099 9.226326 3.733250 46 H 5.616738 6.922438 2.988378 9.630105 6.632278 47 H 6.621221 7.907316 3.466603 10.528607 7.723572 48 H 6.082938 6.931987 4.178300 11.320473 6.979505 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368275 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558299 1.532824 0.000000 16 C 5.438839 2.965325 2.520203 1.502949 2.479452 17 C 7.199318 4.781316 4.814830 3.912039 4.671492 18 C 6.650001 4.379669 4.270401 3.668769 4.344787 19 C 10.339993 8.969262 8.934647 8.918503 9.256076 20 C 7.357536 5.361034 5.284902 4.931626 5.474778 21 C 8.350049 6.404420 6.529800 6.143835 6.764962 22 C 9.225832 7.485397 7.597317 7.341610 7.879003 23 C 9.221969 7.678022 7.633454 7.540952 7.927166 24 C 8.330893 6.832266 6.601540 6.595637 6.864930 25 C 7.356109 5.632159 5.345023 5.233722 5.555890 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692844 3.577504 2.531399 3.620878 3.664963 28 C 4.364696 4.718062 3.806380 4.768735 4.660626 29 C 4.694486 5.077069 4.349244 5.121834 5.100186 30 C 4.385036 4.390929 3.847890 4.419906 4.641340 31 C 3.694950 3.108595 2.562015 3.122309 3.617980 32 H 3.127292 4.449468 5.211949 6.614538 7.613453 33 H 1.081274 2.862498 3.565361 4.867867 5.896549 34 H 4.319606 2.641005 1.922197 2.495932 3.092948 35 H 4.923271 2.742587 2.168246 1.093959 2.155181 36 H 8.120556 5.739820 5.874175 4.948420 5.670952 37 H 8.597326 6.555506 6.819621 6.309422 7.043488 38 H 10.066357 8.347898 8.559982 8.273918 8.859051 39 H 8.575984 7.290265 6.944083 7.072389 7.207161 40 H 6.800471 5.141242 4.625508 4.606918 4.781932 41 H 3.958445 3.814230 2.720998 3.861318 3.816826 42 H 5.527210 6.124726 5.433032 6.173280 6.065529 43 H 5.046056 5.072061 4.696866 5.094051 5.354544 44 H 2.737167 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725870 4.169095 46 H 6.037628 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862121 4.238383 2.824823 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028171 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940818 3.761741 2.452864 2.422912 25 C 4.155850 3.760968 2.484479 3.718940 1.401057 26 C 3.860924 6.241456 5.756234 10.303386 6.767301 27 C 4.871779 7.237144 6.558568 10.544727 7.379526 28 C 6.126220 8.528823 7.910997 11.881644 8.759515 29 C 6.573416 8.982524 8.552614 12.926349 9.551939 30 C 5.866609 8.207758 7.960501 12.739918 9.094975 31 C 4.524248 6.845509 6.606872 11.496173 7.764935 32 H 6.725861 7.877735 6.987789 8.813946 7.070884 33 H 5.727966 7.630213 7.210911 11.262516 8.065100 34 H 2.456058 4.205524 3.190600 7.111627 3.797164 35 H 2.118325 4.257904 4.329100 9.800716 5.699420 36 H 3.490891 1.080445 2.213721 6.603312 2.937507 37 H 4.826293 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774269 4.029577 2.682802 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783459 6.917242 42 H 7.638275 10.049650 9.629616 13.945272 10.622945 43 H 6.510043 8.764536 8.659183 13.630698 9.868274 44 H 3.390487 5.145703 5.013304 9.889696 6.133427 45 H 2.544599 3.911661 3.527761 8.134140 4.477007 46 H 2.764365 4.799051 4.188172 8.566986 5.082382 47 H 2.690586 4.481872 4.391372 9.420248 5.574250 48 H 3.434104 5.704704 5.401276 10.236053 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038606 9.082124 9.040801 7.933320 6.720639 27 C 8.709895 9.620530 9.380319 8.159962 7.072465 28 C 10.092786 11.004233 10.740705 9.499032 8.435224 29 C 10.848356 11.859513 11.722817 10.536131 9.391042 30 C 10.325777 11.436402 11.462139 10.369928 9.136570 31 C 8.970671 10.104618 10.190676 9.150100 7.885563 32 H 7.840350 8.285843 8.018258 7.258120 6.753692 33 H 9.088089 10.046861 10.095826 9.184213 8.130596 34 H 5.124168 6.015105 5.859969 4.742177 3.554199 35 H 6.800229 8.070055 8.399887 7.542157 6.167021 36 H 2.929706 4.249390 5.271430 5.282838 4.286893 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061314 8.689748 7.417596 6.431389 42 H 11.926129 12.926464 12.761286 11.554239 10.430776 43 H 11.052191 12.215069 12.324288 11.278339 10.012388 44 H 7.098573 8.256954 8.569981 7.791019 6.554288 45 H 5.418196 6.521686 6.823478 6.103174 4.910165 46 H 6.438666 7.423653 7.301254 6.143073 4.914304 47 H 6.771785 7.924890 8.077512 7.111246 5.801528 48 H 7.828310 8.929715 8.929472 7.816229 6.535094 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654299 5.645104 6.483826 7.257135 7.265028 33 H 3.118531 3.594313 4.004596 4.031074 3.601444 34 H 3.194574 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036576 4.993672 5.047802 4.094467 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338143 9.150195 10.519399 11.160756 10.513853 38 H 10.060637 10.644271 12.029937 12.855632 12.386494 39 H 8.159267 8.201711 9.487549 10.617613 10.592932 40 H 5.900324 6.136299 7.476975 8.482156 8.319580 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727522 3.971580 4.907405 4.962240 4.031716 45 H 3.458956 4.487682 5.711456 6.130628 5.424676 46 H 3.320372 3.653664 4.738854 5.444900 5.226981 47 H 4.006637 4.726724 5.642017 5.964146 5.410572 48 H 2.663789 3.188638 3.929219 4.240285 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514549 0.000000 33 H 3.113093 4.158739 0.000000 34 H 4.433457 4.937910 4.899508 0.000000 35 H 2.823116 7.116701 4.801458 3.496261 0.000000 36 H 7.842289 8.677251 8.559011 5.246696 5.201355 37 H 9.136174 8.297888 9.273518 5.652432 6.812388 38 H 11.039091 9.039972 10.892953 7.038723 8.940029 39 H 9.449516 7.313834 9.450629 5.027406 8.081429 40 H 7.127286 6.394584 7.532491 2.767095 5.623232 41 H 3.368335 5.285895 4.134745 3.165039 4.518035 42 H 3.389608 8.044777 4.798037 6.928784 6.055454 43 H 2.134963 8.059021 4.132745 6.554556 4.565498 44 H 2.791905 5.150434 2.706499 3.631943 2.574910 45 H 4.098060 4.579261 3.799996 2.544910 3.017894 46 H 4.248055 7.374729 6.209537 2.666761 3.061480 47 H 4.429977 8.567314 6.828813 3.905826 2.517680 48 H 3.069201 7.874705 5.717748 3.760582 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310157 0.000000 38 H 4.711475 2.459583 0.000000 39 H 6.297342 4.956761 4.300709 0.000000 40 H 4.757466 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816720 10.106708 7.357333 5.450500 42 H 11.084970 12.244101 13.927748 11.594662 9.501869 43 H 9.709105 11.156561 13.133677 11.554009 9.237518 44 H 6.037538 7.109353 9.066308 8.305713 6.107515 45 H 4.817807 5.517129 7.341657 6.676250 4.594676 46 H 5.810674 6.875702 8.450149 6.369324 4.032656 47 H 5.372544 6.960225 8.855906 7.529342 5.142444 48 H 6.701203 8.108444 9.920201 8.081977 5.695525 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456331 5.961564 4.511422 0.000000 45 H 4.563516 7.189300 6.073255 1.774091 0.000000 46 H 3.492815 6.401557 6.062537 4.763049 4.394183 47 H 4.895081 6.879770 5.991000 4.921323 4.816770 48 H 3.550848 5.138576 4.553019 4.418674 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0438170120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= -0.000008 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000017 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000112 -0.000001097 -0.000000805 2 9 -0.000000066 -0.000000312 -0.000000251 3 9 0.000001052 0.000001373 0.000000587 4 8 0.000000248 0.000000384 0.000000148 5 7 -0.000000700 0.000000142 0.000000502 6 7 -0.000000875 0.000000519 0.000000736 7 7 -0.000000826 0.000000808 0.000001096 8 7 0.000000094 -0.000000364 -0.000000355 9 7 -0.000000270 0.000000128 0.000000170 10 6 -0.000001057 0.000000809 0.000001064 11 6 -0.000000869 0.000000586 0.000000972 12 6 -0.000000468 -0.000000105 0.000000184 13 6 0.000000082 0.000000081 0.000000001 14 6 0.000000276 -0.000000367 -0.000000434 15 6 0.000000940 -0.000000186 -0.000000578 16 6 0.000000192 -0.000000602 -0.000000493 17 6 -0.000000318 -0.000001175 -0.000000788 18 6 -0.000000091 -0.000000632 -0.000000542 19 6 -0.000000138 -0.000000094 0.000000157 20 6 -0.000000151 -0.000000537 -0.000000291 21 6 -0.000000407 -0.000000701 -0.000000390 22 6 -0.000000498 -0.000000621 -0.000000258 23 6 -0.000000237 -0.000000164 -0.000000055 24 6 0.000000151 0.000000065 -0.000000013 25 6 0.000000083 -0.000000154 -0.000000185 26 6 0.000000315 0.000000296 0.000000109 27 6 0.000000600 0.000000746 0.000000300 28 6 0.000000730 0.000000969 0.000000409 29 6 0.000000676 0.000000750 0.000000273 30 6 0.000000392 0.000000315 0.000000056 31 6 0.000000213 0.000000102 -0.000000045 32 1 -0.000001165 0.000000986 0.000001295 33 1 -0.000000769 0.000000466 0.000000660 34 1 0.000000165 0.000000168 0.000000081 35 1 0.000000152 -0.000000614 -0.000000557 36 1 -0.000000385 -0.000001417 -0.000000938 37 1 -0.000000635 -0.000001108 -0.000000565 38 1 -0.000000692 -0.000000828 -0.000000317 39 1 0.000000333 0.000000400 0.000000173 40 1 0.000000371 0.000000132 -0.000000078 41 1 0.000000665 0.000000904 0.000000402 42 1 0.000000813 0.000000931 0.000000348 43 1 0.000000311 0.000000134 -0.000000042 44 1 -0.000000634 -0.000000300 0.000000073 45 1 -0.000000600 -0.000000240 0.000000085 46 1 0.000001030 0.000000004 -0.000000450 47 1 0.000001024 -0.000000509 -0.000000904 48 1 0.000001056 -0.000000071 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001417 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 0.000000100 RMS 0.000000025 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= -6.41D-11 DEPred=-2.61D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.59005530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 -0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 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 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.026624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972141 6.683888 2 9 0 -2.022717 10.800286 2.799957 3 9 0 2.363361 9.401674 -0.057875 4 8 0 1.083668 8.433645 4.451399 5 7 0 1.115803 11.188034 5.100697 6 7 0 2.092486 10.915202 5.989032 7 7 0 2.736818 12.567186 4.584379 8 7 0 -0.483743 7.382292 6.488684 9 7 0 3.757609 4.217041 11.984185 10 6 0 3.038569 11.766994 5.638113 11 6 0 1.518612 12.169521 4.271781 12 6 0 -0.113286 10.433297 5.104931 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333691 4.370286 15 6 0 -1.349783 7.107167 3.450945 16 6 0 -1.467937 7.888967 5.800948 17 6 0 -2.181500 7.280199 8.044547 18 6 0 -0.860941 7.037299 7.767576 19 6 0 2.977493 4.699683 11.271013 20 6 0 0.126034 6.446913 8.681544 21 6 0 -0.110912 6.377403 10.061343 22 6 0 0.818109 5.803914 10.912877 23 6 0 2.015369 5.291662 10.394972 24 6 0 2.267380 5.364777 9.019362 25 6 0 1.329203 5.937582 8.175651 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278448 9.746382 0.649447 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815978 10.874532 0.793109 31 6 0 -0.919921 10.436968 2.102816 32 1 0 3.979978 11.816129 6.168290 33 1 0 0.898774 12.558104 3.475567 34 1 0 0.937437 8.020062 5.322184 35 1 0 -2.212720 8.960733 4.132441 36 1 0 -2.731545 7.071925 8.950877 37 1 0 -1.022429 6.792052 10.479767 38 1 0 0.628982 5.756722 11.979930 39 1 0 3.195422 4.970062 8.619773 40 1 0 1.519400 5.989305 7.109473 41 1 0 1.954079 8.706424 2.404512 42 1 0 0.422941 10.848264 -0.982149 43 1 0 -1.610939 11.481369 0.373715 44 1 0 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6.318382 9.529201 4.990238 5.899969 18 C 2.541608 6.339324 8.787723 4.090027 5.314918 19 C 8.186565 11.574897 12.281270 8.002261 9.145347 20 C 3.981020 7.626405 9.492823 4.770565 6.023315 21 C 4.698409 8.714621 10.847433 6.093162 7.018191 22 C 6.072019 9.942510 11.648566 6.981168 7.928354 23 C 6.761971 10.214467 11.237229 6.787207 7.975322 24 C 6.292200 9.307561 9.934887 5.628980 7.112832 25 C 4.977260 7.986197 8.992239 4.490064 6.088360 26 C 5.254872 2.374472 3.622399 2.352800 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585366 4.078370 1.340210 4.026916 4.681713 29 C 7.825728 3.615655 2.348484 4.938826 5.162392 30 C 6.908509 2.342898 3.605784 4.790581 4.731319 31 C 5.588271 1.354314 4.064524 3.680152 3.700752 32 H 7.951306 6.957726 6.870820 4.772580 3.120538 33 H 6.798857 3.475842 4.959161 4.242357 2.136643 34 H 4.129963 4.780563 5.734731 0.975039 3.180709 35 H 2.836820 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227512 10.608647 6.054373 6.824098 37 H 4.422724 8.720436 11.371701 6.593306 7.268499 38 H 6.770982 10.804673 12.696554 8.003214 8.778381 39 H 7.117951 9.751449 9.779217 5.816464 7.441229 40 H 4.918266 7.366414 7.982945 3.637309 5.587920 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131600 43 H 7.345502 2.553445 4.506269 5.759951 5.464936 44 H 4.159693 2.309264 6.124346 3.357273 2.074354 45 H 3.480435 3.831556 6.766399 2.732967 2.038050 46 H 4.210519 4.649889 5.477958 2.605012 5.157842 47 H 3.467494 4.391936 6.575052 3.931238 5.952275 48 H 4.608115 3.475541 4.880064 3.343431 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400915 6.393865 0.000000 9 N 9.142201 11.203752 7.629444 0.000000 10 C 1.320518 1.357098 5.688212 9.888955 0.000000 11 C 2.202635 1.319046 5.642840 11.302045 2.083065 12 C 2.424727 3.598270 3.370555 10.047378 3.463700 13 C 3.299931 4.399371 2.972981 10.018959 4.284464 14 C 4.596135 5.887069 2.477995 10.049375 5.713207 15 C 5.726450 6.913522 3.170737 10.356373 6.764268 16 C 4.676546 6.406694 1.303203 8.889421 5.947621 17 C 5.975395 8.007174 2.305106 7.757365 7.291870 18 C 5.188842 7.325043 1.377267 6.860369 6.489284 19 C 8.204586 10.327952 6.484383 1.161955 9.037708 20 C 5.575137 7.814134 2.460772 5.391485 6.785911 21 C 6.483077 8.741859 3.729973 4.830108 7.650613 22 C 7.210655 9.459026 4.874380 3.508066 8.265101 23 C 7.144400 9.338989 5.086785 2.591488 8.099664 24 C 6.326192 8.471372 4.247750 3.511161 7.281206 25 C 5.490046 7.670089 2.867023 4.833461 6.583546 26 C 4.052579 4.377408 4.430649 11.359818 4.677858 27 C 4.432765 4.465467 5.192092 11.536377 4.800251 28 C 5.526298 5.056428 6.541477 12.852865 5.662833 29 C 6.218782 5.539661 7.211680 13.937245 6.347824 30 C 5.954698 5.464537 6.689222 13.801452 6.255244 31 C 4.940241 4.905887 5.362568 12.578086 5.471466 32 H 2.099149 2.149024 6.299711 9.571845 1.081551 33 H 3.231344 2.146615 6.146483 12.253279 3.143435 34 H 3.187579 4.945549 1.946079 8.173041 4.307443 35 H 5.079536 6.140739 3.321554 10.945197 6.141513 36 H 6.842118 8.897594 3.348333 7.711060 8.143236 37 H 6.846149 9.068611 4.070296 5.634068 8.042597 38 H 8.040063 10.272271 5.833902 3.486968 9.063560 39 H 6.594085 8.614582 4.888420 3.493188 7.423826 40 H 5.084120 7.150295 2.517613 5.649187 6.152598 41 H 4.212676 4.502220 4.937283 10.732074 4.582508 42 H 7.168628 6.268569 8.285432 14.940514 7.177286 43 H 6.750384 6.149120 7.447539 14.710363 7.029466 44 H 3.252660 3.966346 4.092031 10.983488 4.115275 45 H 2.499608 4.181590 2.757103 9.226330 3.733250 46 H 5.616737 6.922444 2.988367 9.630088 6.632280 47 H 6.621223 7.907317 3.466599 10.528598 7.723574 48 H 6.082930 6.931981 4.178294 11.320460 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965322 2.520203 1.502948 2.479452 17 C 7.199310 4.781305 4.814826 3.912039 4.671496 18 C 6.650004 4.379666 4.270400 3.668768 4.344784 19 C 10.340022 8.969271 8.934652 8.918502 9.256066 20 C 7.357548 5.361035 5.284903 4.931625 5.474772 21 C 8.350030 6.404397 6.529787 6.143830 6.764962 22 C 9.225823 7.485381 7.597308 7.341606 7.879001 23 C 9.221994 7.678028 7.633458 7.540951 7.927157 24 C 8.330950 6.832294 6.601558 6.595640 6.864915 25 C 7.356164 5.632189 5.345042 5.233725 5.555875 26 C 3.298953 2.513351 1.523503 2.534426 2.996706 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660627 29 C 4.694481 5.077069 4.349244 5.121835 5.100189 30 C 4.385027 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122310 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565365 4.867866 5.896552 34 H 4.319620 2.641007 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120545 5.739808 5.874171 4.948421 5.670957 37 H 8.597276 6.555461 6.819595 6.309413 7.043493 38 H 10.066329 8.347870 8.559966 8.273912 8.859051 39 H 8.576068 7.290309 6.944111 7.072394 7.207142 40 H 6.800556 5.141296 4.625544 4.606925 4.781909 41 H 3.958455 3.814230 2.720998 3.861318 3.816825 42 H 5.527205 6.124726 5.433032 6.173281 6.065532 43 H 5.046044 5.072062 4.696866 5.094052 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177099 2.725874 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501874 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760964 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982522 8.552614 12.926354 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845506 6.606871 11.496179 7.764936 32 H 6.725869 7.877741 6.987805 8.813997 7.070912 33 H 5.727962 7.630200 7.210910 11.262541 8.065108 34 H 2.456058 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740808 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783465 6.917244 42 H 7.638275 10.049649 9.629615 13.945277 10.622947 43 H 6.510042 8.764533 8.659182 13.630703 9.868274 44 H 3.390478 5.145684 5.013294 9.889700 6.133422 45 H 2.544599 3.911651 3.527757 8.134144 4.477007 46 H 2.764363 4.799051 4.188165 8.566970 5.082371 47 H 2.690590 4.481882 4.391374 9.420240 5.574248 48 H 3.434104 5.704709 5.401273 10.236042 6.523406 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038594 9.082115 9.040805 7.933337 6.720657 27 C 8.709884 9.620522 9.380323 8.159979 7.072483 28 C 10.092775 11.004225 10.740709 9.499049 8.435240 29 C 10.848345 11.859505 11.722821 10.536147 9.391059 30 C 10.325766 11.436394 11.462143 10.369944 9.136586 31 C 8.970659 10.104609 10.190680 9.150116 7.885580 32 H 7.840343 8.285846 8.018303 7.258205 6.753770 33 H 9.088067 10.046849 10.095847 9.184264 8.130644 34 H 5.124157 6.015098 5.859973 4.742196 3.554220 35 H 6.800226 8.070053 8.399888 7.542162 6.167026 36 H 2.929712 4.249393 5.271427 5.282831 4.286885 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061306 8.689753 7.417615 6.431408 42 H 11.926118 12.926456 12.761290 11.554255 10.430792 43 H 11.052180 12.215061 12.324292 11.278354 10.012403 44 H 7.098546 8.256933 8.569983 7.791042 6.554311 45 H 5.418170 6.521667 6.823481 6.103199 4.910193 46 H 6.438662 7.423646 7.301240 6.143051 4.914281 47 H 6.771795 7.924896 8.077506 7.111227 5.801509 48 H 7.828308 8.929711 8.929461 7.816214 6.535079 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645089 6.483806 7.257113 7.265010 33 H 3.118536 3.594327 4.004608 4.031078 3.601440 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295125 8.312988 9.599297 10.021857 9.202086 37 H 8.338119 9.150172 10.519377 11.160733 10.513829 38 H 10.060621 10.644256 12.029922 12.855617 12.386478 39 H 8.159295 8.201741 9.487577 10.617640 10.592959 40 H 5.900356 6.136333 7.477006 8.482184 8.319608 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031722 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320379 3.653671 4.738863 5.444910 5.226991 47 H 4.006636 4.726723 5.642016 5.964146 5.410572 48 H 2.663787 3.188632 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937922 4.899521 0.000000 35 H 2.823115 7.116704 4.801453 3.496261 0.000000 36 H 7.842285 8.677257 8.558994 5.246694 5.201356 37 H 9.136150 8.297846 9.273467 5.652410 6.812380 38 H 11.039076 9.039952 10.892923 7.038710 8.940025 39 H 9.449542 7.313954 9.450706 5.027435 8.081437 40 H 7.127315 6.394696 7.532567 2.767139 5.623240 41 H 3.368335 5.285882 4.134763 3.165038 4.518034 42 H 3.389609 8.044753 4.798041 6.928784 6.055453 43 H 2.134963 8.059002 4.132735 6.554556 4.565497 44 H 2.791910 5.150434 2.706495 3.631943 2.574910 45 H 4.098063 4.579261 3.799995 2.544909 3.017904 46 H 4.248063 7.374730 6.209548 2.666752 3.061480 47 H 4.429977 8.567315 6.828813 3.905822 2.517677 48 H 3.069205 7.874695 5.717750 3.760572 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310176 0.000000 38 H 4.711482 2.459584 0.000000 39 H 6.297333 4.956762 4.300709 0.000000 40 H 4.757454 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816698 10.106693 7.357364 5.450536 42 H 11.084968 12.244078 13.927733 11.594689 9.501897 43 H 9.709102 11.156537 13.133661 11.554034 9.237544 44 H 6.037518 7.109303 9.066275 8.305752 6.107559 45 H 4.817797 5.517080 7.341625 6.676290 4.594728 46 H 5.810675 6.875702 8.450145 6.369297 4.032623 47 H 5.372556 6.960246 8.855919 7.529314 5.142409 48 H 6.701209 8.108446 9.920199 8.081957 5.695504 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073259 1.774091 0.000000 46 H 3.492821 6.401567 6.062546 4.763049 4.394182 47 H 4.895079 6.879769 5.991000 4.921320 4.816774 48 H 3.550839 5.138578 4.553026 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435176150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000014 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2868 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3050 2474. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000192 -0.000001160 -0.000000840 2 9 -0.000000063 -0.000000322 -0.000000192 3 9 0.000000989 0.000001387 0.000000623 4 8 0.000000251 0.000000359 0.000000295 5 7 -0.000000659 0.000000193 0.000000872 6 7 -0.000001040 0.000000612 0.000000413 7 7 -0.000000857 0.000001033 0.000001304 8 7 0.000000053 -0.000000365 -0.000000355 9 7 -0.000000266 0.000000070 0.000000212 10 6 -0.000000858 0.000000643 0.000001168 11 6 -0.000001057 0.000000209 0.000000626 12 6 -0.000000335 0.000000163 0.000000182 13 6 0.000000101 -0.000000047 0.000000002 14 6 0.000000349 -0.000000205 -0.000000453 15 6 0.000000840 -0.000000276 -0.000000604 16 6 0.000000157 -0.000000665 -0.000000462 17 6 -0.000000176 -0.000001141 -0.000000732 18 6 -0.000000044 -0.000000691 -0.000000507 19 6 -0.000000150 0.000000025 0.000000078 20 6 -0.000000122 -0.000000515 -0.000000417 21 6 -0.000000467 -0.000000780 -0.000000457 22 6 -0.000000602 -0.000000583 -0.000000239 23 6 -0.000000107 -0.000000269 -0.000000066 24 6 0.000000091 0.000000109 -0.000000072 25 6 0.000000078 -0.000000026 -0.000000119 26 6 0.000000311 0.000000309 0.000000025 27 6 0.000000521 0.000000746 0.000000373 28 6 0.000000839 0.000000941 0.000000327 29 6 0.000000685 0.000000740 0.000000271 30 6 0.000000357 0.000000325 0.000000088 31 6 0.000000266 0.000000048 -0.000000027 32 1 -0.000001120 0.000001007 0.000001326 33 1 -0.000000731 0.000000491 0.000000646 34 1 0.000000223 0.000000230 -0.000000009 35 1 0.000000182 -0.000000581 -0.000000525 36 1 -0.000000408 -0.000001387 -0.000000928 37 1 -0.000000664 -0.000001139 -0.000000543 38 1 -0.000000714 -0.000000853 -0.000000283 39 1 0.000000340 0.000000424 0.000000175 40 1 0.000000394 0.000000121 -0.000000028 41 1 0.000000642 0.000000926 0.000000401 42 1 0.000000822 0.000000938 0.000000330 43 1 0.000000297 0.000000147 -0.000000044 44 1 -0.000000633 -0.000000318 0.000000064 45 1 -0.000000660 -0.000000317 0.000000009 46 1 0.000001039 0.000000028 -0.000000466 47 1 0.000001047 -0.000000502 -0.000000888 48 1 0.000001052 -0.000000081 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000051 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= 1.55D-11 DEPred=-1.03D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.43002636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 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2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 0.00000 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-0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.053837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961301 7.972124 6.683883 2 9 0 -2.022713 10.800300 2.799963 3 9 0 2.363341 9.401652 -0.057888 4 8 0 1.083661 8.433640 4.451395 5 7 0 1.115820 11.188021 5.100700 6 7 0 2.092493 10.915181 5.989043 7 7 0 2.736858 12.567148 4.584386 8 7 0 -0.483747 7.382305 6.488688 9 7 0 3.757625 4.217079 11.984190 10 6 0 3.038590 11.766958 5.638126 11 6 0 1.518650 12.169496 4.271779 12 6 0 -0.113279 10.433300 5.104928 13 6 0 -0.057448 9.194438 4.170706 14 6 0 -1.348440 8.333701 4.370289 15 6 0 -1.349805 7.107179 3.450946 16 6 0 -1.467942 7.888972 5.800950 17 6 0 -2.181510 7.280181 8.044542 18 6 0 -0.860947 7.037298 7.767576 19 6 0 2.977506 4.699715 11.271016 20 6 0 0.126032 6.446918 8.681544 21 6 0 -0.110942 6.377348 10.061335 22 6 0 0.818084 5.803868 10.912870 23 6 0 2.015377 5.291685 10.394974 24 6 0 2.267416 5.364859 9.019373 25 6 0 1.329233 5.937654 8.175661 26 6 0 0.054290 9.652224 2.721910 27 6 0 1.172034 9.309945 1.960951 28 6 0 1.278434 9.746369 0.649439 29 6 0 0.303688 10.525239 0.045845 30 6 0 -0.815983 10.874536 0.793109 31 6 0 -0.919923 10.436973 2.102816 32 1 0 3.979995 11.816084 6.168311 33 1 0 0.898823 12.558082 3.475557 34 1 0 0.937431 8.020063 5.322183 35 1 0 -2.212725 8.960751 4.132450 36 1 0 -2.731558 7.071899 8.950867 37 1 0 -1.022486 6.791941 10.479755 38 1 0 0.628934 5.756629 11.979917 39 1 0 3.195483 4.970197 8.619790 40 1 0 1.519453 5.989421 7.109489 41 1 0 1.954065 8.706408 2.404502 42 1 0 0.422928 10.848256 -0.982154 43 1 0 -1.610941 11.481379 0.373718 44 1 0 -0.936733 11.089846 4.817260 45 1 0 -0.268735 10.108210 6.135428 46 1 0 -0.459654 6.501022 3.633312 47 1 0 -2.235875 6.493291 3.632631 48 1 0 -1.352921 7.413226 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895341 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643137 4.240033 4.786257 0.000000 5 N 5.428755 3.910768 5.599861 2.830061 0.000000 6 N 5.889416 5.207529 6.239351 3.088713 1.348142 7 N 7.615192 5.381397 5.631215 4.453833 2.190054 8 N 2.554263 5.259069 7.418984 2.777163 4.355295 9 N 9.345457 12.692562 13.184667 9.037282 10.146704 10 C 7.175867 5.882720 6.204451 4.042411 2.078711 11 C 6.595918 4.072124 5.207732 3.765381 1.346356 12 C 4.081877 3.015542 5.818299 2.420415 1.442326 13 C 4.030195 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875932 2.435505 3.840992 15 C 3.714422 3.809951 5.600355 2.946550 5.045222 16 C 1.736837 4.217763 7.161906 2.937455 4.248517 17 C 1.714132 6.318391 9.529201 4.990242 5.899983 18 C 2.541609 6.339327 8.787723 4.090028 5.314917 19 C 8.186567 11.574890 12.281265 8.002254 9.145315 20 C 3.981021 7.626404 9.492822 4.770563 6.023303 21 C 4.698408 8.714638 10.847449 6.093180 7.018221 22 C 6.072019 9.942522 11.648579 6.981181 7.928372 23 C 6.761973 10.214461 11.237225 6.787202 7.975295 24 C 6.292203 9.307540 9.934865 5.628953 7.112762 25 C 4.977263 7.986176 8.992218 4.490034 6.088290 26 C 5.254879 2.374472 3.622399 2.352801 3.023930 27 C 6.417189 3.623743 2.345918 2.641597 3.659009 28 C 7.585369 4.078370 1.340210 4.026918 4.681722 29 C 7.825733 3.615655 2.348484 4.938827 5.162402 30 C 6.908516 2.342898 3.605784 4.790582 4.731328 31 C 5.588281 1.354314 4.064524 3.680152 3.700760 32 H 7.951316 6.957737 6.870852 4.772575 3.120538 33 H 6.798892 3.475860 4.959143 4.242340 2.136643 34 H 4.129968 4.780562 5.734733 0.975039 3.180697 35 H 2.836822 2.279379 6.220426 3.353466 4.120370 36 H 2.449981 7.227522 10.608648 6.054377 6.824116 37 H 4.422723 8.720471 11.371734 6.593342 7.268570 38 H 6.770981 10.804694 12.696578 8.003237 8.778423 39 H 7.117955 9.751414 9.779179 5.816420 7.441124 40 H 4.918272 7.366377 7.982903 3.637249 5.587807 41 H 6.558437 4.511712 2.591184 2.240932 3.759061 42 H 8.859643 4.504206 2.590779 5.982508 6.131611 43 H 7.345510 2.553446 4.506270 5.759952 5.464946 44 H 4.159730 2.309260 6.124341 3.357273 2.074355 45 H 3.480457 3.831548 6.766403 2.732970 2.038050 46 H 4.210506 4.649884 5.477948 2.605014 5.157839 47 H 3.467467 4.391936 6.575049 3.931240 5.952274 48 H 4.608100 3.475536 4.880064 3.343439 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400894 6.393845 0.000000 9 N 9.142156 11.203692 7.629445 0.000000 10 C 1.320518 1.357098 5.688189 9.888893 0.000000 11 C 2.202635 1.319046 5.642825 11.302001 2.083066 12 C 2.424726 3.598270 3.370550 10.047365 3.463700 13 C 3.299933 4.399369 2.972978 10.018953 4.284465 14 C 4.596131 5.887068 2.477996 10.049376 5.713204 15 C 5.726451 6.913520 3.170746 10.356388 6.764267 16 C 4.676539 6.406691 1.303203 8.889421 5.947614 17 C 5.975399 8.007187 2.305105 7.757367 7.291875 18 C 5.188831 7.325035 1.377267 6.860370 6.489270 19 C 8.204541 10.327895 6.484383 1.161955 9.037649 20 C 5.575114 7.814110 2.460772 5.391486 6.785883 21 C 6.483102 8.741885 3.729977 4.830108 7.650635 22 C 7.210666 9.459036 4.874384 3.508066 8.265108 23 C 7.144360 9.338942 5.086786 2.591488 8.099613 24 C 6.326102 8.471272 4.247746 3.511162 7.281099 25 C 5.489958 7.669997 2.867018 4.833462 6.583446 26 C 4.052590 4.377415 4.430647 11.359811 4.677869 27 C 4.432782 4.465473 5.192091 11.536372 4.800267 28 C 5.526318 5.056441 6.541476 12.852860 5.662855 29 C 6.218801 5.539681 7.211678 13.937239 6.347847 30 C 5.954713 5.464558 6.689220 13.801445 6.255265 31 C 4.940252 4.905902 5.362566 12.578079 5.471481 32 H 2.099149 2.149025 6.299685 9.571769 1.081551 33 H 3.231344 2.146615 6.146473 12.253241 3.143435 34 H 3.187567 4.945530 1.946077 8.173036 4.307425 35 H 5.079531 6.140742 3.321553 10.945196 6.141512 36 H 6.842126 8.897611 3.348333 7.711065 8.143245 37 H 6.846217 9.068685 4.070306 5.634066 8.042668 38 H 8.040101 10.272311 5.833908 3.486967 9.063598 39 H 6.593956 8.614435 4.888414 3.493190 7.423671 40 H 5.083983 7.150154 2.517604 5.649187 6.152448 41 H 4.212692 4.502218 4.937281 10.732069 4.582519 42 H 7.168648 6.268591 8.285430 14.940508 7.177313 43 H 6.750398 6.149144 7.447538 14.710357 7.029487 44 H 3.252659 3.966348 4.092032 10.983478 4.115276 45 H 2.499605 4.181590 2.757096 9.226321 3.733249 46 H 5.616737 6.922436 2.988379 9.630109 6.632276 47 H 6.621220 7.907315 3.466606 10.528614 7.723571 48 H 6.082937 6.931985 4.178302 11.320477 6.979504 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368274 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965327 2.520204 1.502949 2.479451 17 C 7.199328 4.781325 4.814834 3.912038 4.671487 18 C 6.650003 4.379673 4.270403 3.668770 4.344786 19 C 10.339981 8.969258 8.934645 8.918503 9.256080 20 C 7.357534 5.361034 5.284902 4.931626 5.474779 21 C 8.350060 6.404430 6.529806 6.143837 6.764960 22 C 9.225839 7.485404 7.597322 7.341611 7.879003 23 C 9.221960 7.678019 7.633453 7.540953 7.927169 24 C 8.330869 6.832253 6.601533 6.595636 6.864936 25 C 7.356088 5.632146 5.345016 5.233721 5.555895 26 C 3.298954 2.513351 1.523504 2.534425 2.996704 27 C 3.692844 3.577506 2.531400 3.620877 3.664961 28 C 4.364698 4.718063 3.806380 4.768734 4.660623 29 C 4.694489 5.077069 4.349244 5.121833 5.100184 30 C 4.385040 4.390929 3.847890 4.419905 4.641340 31 C 3.694952 3.108595 2.562016 3.122309 3.617980 32 H 3.127292 4.449468 5.211948 6.614537 7.613451 33 H 1.081274 2.862499 3.565360 4.867867 5.896548 34 H 4.319602 2.641005 1.922197 2.495932 3.092949 35 H 4.923272 2.742588 2.168246 1.093959 2.155181 36 H 8.120568 5.739830 5.874179 4.948420 5.670946 37 H 8.597350 6.555526 6.819633 6.309425 7.043484 38 H 10.066372 8.347910 8.559990 8.273920 8.859049 39 H 8.575948 7.290244 6.944071 7.072387 7.207169 40 H 6.800435 5.141219 4.625494 4.606916 4.781941 41 H 3.958445 3.814232 2.720998 3.861317 3.816823 42 H 5.527214 6.124726 5.433032 6.173279 6.065527 43 H 5.046060 5.072061 4.696866 5.094051 5.354544 44 H 2.737169 1.091734 2.187178 2.822344 4.230731 45 H 3.304063 1.091687 2.177098 2.725869 4.169094 46 H 6.037626 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719888 3.028170 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429535 2.800006 24 C 5.539160 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484479 3.718941 1.401057 26 C 3.860924 6.241458 5.756235 10.303386 6.767302 27 C 4.871779 7.237146 6.558569 10.544727 7.379526 28 C 6.126220 8.528824 7.910998 11.881644 8.759516 29 C 6.573416 8.982525 8.552615 12.926349 9.551940 30 C 5.866609 8.207760 7.960502 12.739917 9.094976 31 C 4.524248 6.845512 6.606873 11.496172 7.764935 32 H 6.725859 7.877741 6.987787 8.813925 7.070877 33 H 5.727968 7.630224 7.210914 11.262506 8.065099 34 H 2.456059 4.205527 3.190602 7.111626 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699420 36 H 3.490890 1.080445 2.213721 6.603314 2.937508 37 H 4.826295 2.740799 2.728041 4.582951 2.161411 38 H 6.864650 5.070206 4.647975 2.671216 3.407150 39 H 6.181638 5.880390 4.631824 2.673888 3.406765 40 H 3.774268 4.029580 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783460 6.917243 42 H 7.638275 10.049652 9.629617 13.945272 10.622946 43 H 6.510044 8.764539 8.659184 13.630697 9.868274 44 H 3.390490 5.145713 5.013308 9.889692 6.133428 45 H 2.544600 3.911671 3.527764 8.134135 4.477008 46 H 2.764364 4.799044 4.188170 8.566989 5.082382 47 H 2.690586 4.481864 4.391371 9.420254 5.574252 48 H 3.434103 5.704700 5.401275 10.236057 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038612 9.082129 9.040801 7.933314 6.720633 27 C 8.709901 9.620536 9.380319 8.159956 7.072459 28 C 10.092792 11.004238 10.740705 9.499027 8.435218 29 C 10.848362 11.859518 11.722817 10.536126 9.391037 30 C 10.325783 11.436407 11.462139 10.369922 9.136565 31 C 8.970676 10.104622 10.190675 9.150094 7.885558 32 H 7.840360 8.285847 8.018241 7.258084 6.753660 33 H 9.088100 10.046868 10.095819 9.184193 8.130578 34 H 5.124174 6.015110 5.859968 4.742170 3.554191 35 H 6.800231 8.070056 8.399887 7.542155 6.167020 36 H 2.929704 4.249390 5.271432 5.282841 4.286896 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265341 9.061320 8.689749 7.417591 6.431383 42 H 11.926135 12.926469 12.761286 11.554234 10.430771 43 H 11.052196 12.215073 12.324288 11.278333 10.012383 44 H 7.098584 8.256961 8.569978 7.791007 6.554276 45 H 5.418207 6.521693 6.823475 6.103161 4.910151 46 H 6.438663 7.423652 7.301257 6.143080 4.914310 47 H 6.771781 7.924888 8.077518 7.111257 5.801539 48 H 7.828308 8.929715 8.929474 7.816234 6.535098 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654302 5.645109 6.483834 7.257142 7.265034 33 H 3.118530 3.594311 4.004595 4.031075 3.601446 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295131 8.312990 9.599299 10.021861 9.202092 37 H 8.338155 9.150207 10.519410 11.160767 10.513863 38 H 10.060645 10.644280 12.029946 12.855640 12.386501 39 H 8.159256 8.201701 9.487539 10.617603 10.592922 40 H 5.900312 6.136287 7.476964 8.482145 8.319570 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727522 3.971580 4.907406 4.962240 4.031716 45 H 3.458956 4.487683 5.711457 6.130628 5.424676 46 H 3.320372 3.653662 4.738853 5.444899 5.226982 47 H 4.006635 4.726721 5.642014 5.964143 5.410571 48 H 2.663787 3.188633 3.929215 4.240283 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.514553 0.000000 33 H 3.113095 4.158739 0.000000 34 H 4.433457 4.937905 4.899504 0.000000 35 H 2.823116 7.116701 4.801461 3.496261 0.000000 36 H 7.842292 8.677260 8.559024 5.246699 5.201355 37 H 9.136185 8.297914 9.273543 5.652443 6.812392 38 H 11.039099 9.039987 10.892967 7.038731 8.940031 39 H 9.449506 7.313780 9.450597 5.027394 8.081426 40 H 7.127275 6.394535 7.532460 2.767077 5.623229 41 H 3.368335 5.285899 4.134742 3.165039 4.518034 42 H 3.389608 8.044785 4.798038 6.928785 6.055454 43 H 2.134963 8.059026 4.132749 6.554556 4.565498 44 H 2.791905 5.150434 2.706501 3.631943 2.574911 45 H 4.098059 4.579260 3.799997 2.544909 3.017893 46 H 4.248056 7.374727 6.209536 2.666762 3.061480 47 H 4.429976 8.567312 6.828813 3.905827 2.517680 48 H 3.069201 7.874704 5.717747 3.760582 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310151 0.000000 38 H 4.711473 2.459582 0.000000 39 H 6.297347 4.956761 4.300709 0.000000 40 H 4.757470 4.296997 4.956641 2.475662 0.000000 41 H 8.214717 8.816731 10.106717 7.357322 5.450486 42 H 11.084971 12.244112 13.927756 11.594653 9.501859 43 H 9.709108 11.156571 13.133684 11.553999 9.237509 44 H 6.037550 7.109373 9.066321 8.305694 6.107495 45 H 4.817819 5.517151 7.341670 6.676229 4.594652 46 H 5.810666 6.875696 8.450146 6.369334 4.032668 47 H 5.372535 6.960216 8.855901 7.529357 5.142462 48 H 6.701197 8.108442 9.920200 8.081983 5.695532 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961565 4.511421 0.000000 45 H 4.563518 7.189301 6.073254 1.774091 0.000000 46 H 3.492813 6.401557 6.062538 4.763050 4.394183 47 H 4.895077 6.879767 5.990999 4.921324 4.816769 48 H 3.550842 5.138573 4.553020 4.418675 4.730495 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312742 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437501298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000021 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2870 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2844 2413. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000100 -0.000001121 -0.000000891 2 9 -0.000000053 -0.000000342 -0.000000287 3 9 0.000001079 0.000001375 0.000000567 4 8 0.000000242 0.000000357 0.000000020 5 7 -0.000000570 0.000000460 0.000000193 6 7 -0.000000655 0.000000259 0.000001063 7 7 -0.000001189 0.000000685 0.000000796 8 7 0.000000066 -0.000000418 -0.000000282 9 7 -0.000000211 0.000000160 0.000000169 10 6 -0.000001229 0.000000806 0.000001165 11 6 -0.000000701 0.000000847 0.000000974 12 6 -0.000000643 -0.000000360 0.000000175 13 6 0.000000118 0.000000283 -0.000000003 14 6 0.000000252 -0.000000488 -0.000000382 15 6 0.000001001 -0.000000188 -0.000000570 16 6 0.000000125 -0.000000531 -0.000000576 17 6 -0.000000222 -0.000001119 -0.000000755 18 6 -0.000000095 -0.000000654 -0.000000536 19 6 -0.000000207 -0.000000194 0.000000210 20 6 -0.000000159 -0.000000518 -0.000000249 21 6 -0.000000400 -0.000000757 -0.000000445 22 6 -0.000000394 -0.000000626 -0.000000271 23 6 -0.000000335 -0.000000055 -0.000000114 24 6 0.000000108 0.000000067 -0.000000034 25 6 0.000000132 -0.000000149 -0.000000110 26 6 0.000000337 0.000000274 0.000000189 27 6 0.000000632 0.000000740 0.000000249 28 6 0.000000680 0.000000959 0.000000491 29 6 0.000000654 0.000000773 0.000000266 30 6 0.000000428 0.000000296 0.000000035 31 6 0.000000178 0.000000147 0.000000006 32 1 -0.000001141 0.000000986 0.000001307 33 1 -0.000000695 0.000000392 0.000000785 34 1 0.000000147 0.000000184 0.000000117 35 1 0.000000157 -0.000000600 -0.000000542 36 1 -0.000000360 -0.000001438 -0.000000903 37 1 -0.000000659 -0.000001067 -0.000000571 38 1 -0.000000677 -0.000000813 -0.000000334 39 1 0.000000320 0.000000378 0.000000182 40 1 0.000000347 0.000000119 -0.000000123 41 1 0.000000690 0.000000899 0.000000408 42 1 0.000000809 0.000000923 0.000000368 43 1 0.000000323 0.000000121 -0.000000035 44 1 -0.000000568 -0.000000270 0.000000048 45 1 -0.000000608 -0.000000220 0.000000159 46 1 0.000000994 0.000000017 -0.000000485 47 1 0.000001004 -0.000000512 -0.000000889 48 1 0.000001053 -0.000000067 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000059 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= 1.68D-11 DEPred=-2.05D-11 R=-8.19D-01 Trust test=-8.19D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.06463861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86940 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11005 0.00000 0.00000 0.00001 0.00001 -3.11004 D5 1.22780 -0.00000 0.00000 0.00001 0.00001 1.22780 D6 -0.88148 0.00000 0.00000 0.00001 0.00001 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00001 0.00001 -2.97791 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10636 -0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55025 -0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63917 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 -0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 -0.00000 0.00000 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D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.667003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972147 6.683889 2 9 0 -2.022718 10.800281 2.799956 3 9 0 2.363367 9.401681 -0.057871 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115797 11.188039 5.100696 6 7 0 2.092485 10.915209 5.989027 7 7 0 2.736804 12.567199 4.584376 8 7 0 -0.483742 7.382289 6.488683 9 7 0 3.757604 4.217028 11.984184 10 6 0 3.038562 11.767006 5.638107 11 6 0 1.518599 12.169530 4.271781 12 6 0 -0.113288 10.433297 5.104932 13 6 0 -0.057444 9.194437 4.170708 14 6 0 -1.348429 8.333687 4.370285 15 6 0 -1.349775 7.107163 3.450946 16 6 0 -1.467934 7.888965 5.800947 17 6 0 -2.181497 7.280205 8.044549 18 6 0 -0.860939 7.037300 7.767576 19 6 0 2.977488 4.699672 11.271013 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110902 6.377422 10.061345 22 6 0 0.818117 5.803930 10.912880 23 6 0 2.015366 5.291654 10.394972 24 6 0 2.267368 5.364749 9.019359 25 6 0 1.329193 5.937558 8.175648 26 6 0 0.054298 9.652226 2.721914 27 6 0 1.172049 9.309959 1.960961 28 6 0 1.278452 9.746386 0.649450 29 6 0 0.303701 10.525246 0.045851 30 6 0 -0.815977 10.874531 0.793110 31 6 0 -0.919920 10.436966 2.102816 32 1 0 3.979973 11.816144 6.168281 33 1 0 0.898756 12.558112 3.475570 34 1 0 0.937439 8.020063 5.322184 35 1 0 -2.212719 8.960727 4.132438 36 1 0 -2.731540 7.071934 8.950880 37 1 0 -1.022410 6.792089 10.479770 38 1 0 0.628998 5.756753 11.979934 39 1 0 3.195401 4.970015 8.619768 40 1 0 1.519383 5.989265 7.109468 41 1 0 1.954084 8.706430 2.404516 42 1 0 0.422944 10.848266 -0.982147 43 1 0 -1.610939 11.481366 0.373715 44 1 0 -0.936754 11.089830 4.817269 45 1 0 -0.268734 10.108204 6.135433 46 1 0 -0.459623 6.501011 3.633324 47 1 0 -2.235843 6.493271 3.632621 48 1 0 -1.352879 7.413207 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895323 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786255 0.000000 5 N 5.428726 3.910760 5.599850 2.830068 0.000000 6 N 5.889401 5.207522 6.239321 3.088713 1.348142 7 N 7.615162 5.381376 5.631201 4.453851 2.190053 8 N 2.554264 5.259071 7.418985 2.777167 4.355315 9 N 9.345455 12.692573 13.184673 9.037291 10.146750 10 C 7.175848 5.882705 6.204419 4.042419 2.078711 11 C 6.595881 4.072105 5.207735 3.765401 1.346356 12 C 4.081844 3.015546 5.818297 2.420415 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875934 2.435504 3.840994 15 C 3.714443 3.809956 5.600359 2.946545 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248518 17 C 1.714133 6.318379 9.529200 4.990237 5.899965 18 C 2.541608 6.339323 8.787723 4.090026 5.314920 19 C 8.186564 11.574900 12.281272 8.002264 9.145360 20 C 3.981020 7.626405 9.492823 4.770566 6.023320 21 C 4.698409 8.714614 10.847427 6.093155 7.018181 22 C 6.072019 9.942505 11.648561 6.981164 7.928349 23 C 6.761970 10.214468 11.237230 6.787210 7.975332 24 C 6.292199 9.307568 9.934895 5.628989 7.112857 25 C 4.977259 7.986204 8.992247 4.490074 6.088384 26 C 5.254870 2.374472 3.622399 2.352800 3.023922 27 C 6.417184 3.623743 2.345918 2.641595 3.659000 28 C 7.585364 4.078369 1.340210 4.026916 4.681710 29 C 7.825727 3.615655 2.348484 4.938826 5.162388 30 C 6.908506 2.342898 3.605784 4.790581 4.731315 31 C 5.588268 1.354314 4.064524 3.680151 3.700749 32 H 7.951304 6.957722 6.870809 4.772581 3.120537 33 H 6.798846 3.475836 4.959168 4.242363 2.136643 34 H 4.129962 4.780563 5.734730 0.975039 3.180714 35 H 2.836819 2.279379 6.220425 3.353466 4.120372 36 H 2.449983 7.227508 10.608647 6.054371 6.824093 37 H 4.422724 8.720423 11.371690 6.593294 7.268476 38 H 6.770982 10.804665 12.696546 8.003206 8.778368 39 H 7.117950 9.751461 9.779231 5.816480 7.441265 40 H 4.918264 7.366427 7.982959 3.637330 5.587959 41 H 6.558435 4.511712 2.591184 2.240930 3.759055 42 H 8.859637 4.504205 2.590779 5.982506 6.131596 43 H 7.345499 2.553445 4.506269 5.759951 5.464933 44 H 4.159681 2.309266 6.124347 3.357273 2.074354 45 H 3.480428 3.831559 6.766398 2.732966 2.038050 46 H 4.210523 4.649892 5.477963 2.605012 5.157844 47 H 3.467503 4.391935 6.575052 3.931238 5.952275 48 H 4.608120 3.475543 4.880062 3.343427 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400923 6.393872 0.000000 9 N 9.142218 11.203774 7.629444 0.000000 10 C 1.320517 1.357098 5.688221 9.888978 0.000000 11 C 2.202635 1.319046 5.642845 11.302061 2.083065 12 C 2.424727 3.598270 3.370557 10.047384 3.463700 13 C 3.299929 4.399371 2.972982 10.018962 4.284463 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913522 3.170734 10.356368 6.764268 16 C 4.676549 6.406695 1.303203 8.889420 5.947624 17 C 5.975395 8.007171 2.305106 7.757364 7.291870 18 C 5.188846 7.325047 1.377267 6.860368 6.489289 19 C 8.204602 10.327973 6.484383 1.161955 9.037731 20 C 5.575146 7.814142 2.460772 5.391484 6.785921 21 C 6.483070 8.741851 3.729971 4.830109 7.650606 22 C 7.210652 9.459024 4.874379 3.508067 8.265100 23 C 7.144414 9.339007 5.086785 2.591488 8.099684 24 C 6.326223 8.471407 4.247751 3.511161 7.281243 25 C 5.490076 7.670121 2.867025 4.833461 6.583580 26 C 4.052575 4.377405 4.430649 11.359820 4.677853 27 C 4.432758 4.465465 5.192093 11.536379 4.800245 28 C 5.526290 5.056424 6.541477 12.852867 5.662825 29 C 6.218775 5.539655 7.211680 13.937247 6.347815 30 C 5.954693 5.464530 6.689222 13.801454 6.255237 31 C 4.940237 4.905881 5.362568 12.578088 5.471460 32 H 2.099149 2.149024 6.299721 9.571873 1.081551 33 H 3.231344 2.146615 6.146487 12.253294 3.143435 34 H 3.187582 4.945556 1.946080 8.173044 4.307448 35 H 5.079538 6.140739 3.321554 10.945198 6.141514 36 H 6.842116 8.897589 3.348333 7.711058 8.143234 37 H 6.846127 9.068586 4.070292 5.634069 8.042574 38 H 8.040051 10.272259 5.833901 3.486968 9.063549 39 H 6.594130 8.614633 4.888423 3.493187 7.423879 40 H 5.084167 7.150344 2.517617 5.649188 6.152650 41 H 4.212670 4.502220 4.937284 10.732076 4.582503 42 H 7.168621 6.268562 8.285432 14.940516 7.177277 43 H 6.750379 6.149112 7.447540 14.710366 7.029458 44 H 3.252660 3.966344 4.092030 10.983492 4.115274 45 H 2.499609 4.181590 2.757105 9.226334 3.733251 46 H 5.616737 6.922448 2.988362 9.630080 6.632281 47 H 6.621224 7.907317 3.466598 10.528594 7.723575 48 H 6.082927 6.931979 4.178290 11.320454 6.979493 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544335 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199304 4.781299 4.814824 3.912039 4.671499 18 C 6.650005 4.379663 4.270399 3.668768 4.344783 19 C 10.340038 8.969276 8.934655 8.918502 9.256061 20 C 7.357554 5.361035 5.284903 4.931625 5.474770 21 C 8.350020 6.404386 6.529781 6.143827 6.764962 22 C 9.225819 7.485373 7.597304 7.341604 7.878999 23 C 9.222007 7.678032 7.633460 7.540951 7.927152 24 C 8.330978 6.832308 6.601566 6.595641 6.864908 25 C 7.356190 5.632204 5.345051 5.233726 5.555867 26 C 3.298952 2.513350 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620879 3.664964 28 C 4.364697 4.718062 3.806379 4.768735 4.660628 29 C 4.694479 5.077069 4.349244 5.121834 5.100190 30 C 4.385023 4.390930 3.847890 4.419906 4.641346 31 C 3.694938 3.108596 2.562015 3.122310 3.617985 32 H 3.127292 4.449468 5.211946 6.614542 7.613450 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319626 2.641008 1.922198 2.495930 3.092938 35 H 4.923268 2.742593 2.168247 1.093959 2.155181 36 H 8.120538 5.739802 5.874169 4.948421 5.670961 37 H 8.597251 6.555439 6.819582 6.309408 7.043495 38 H 10.066316 8.347856 8.559958 8.273909 8.859052 39 H 8.576110 7.290332 6.944125 7.072397 7.207132 40 H 6.800598 5.141322 4.625561 4.606928 4.781897 41 H 3.958458 3.814230 2.720998 3.861319 3.816825 42 H 5.527202 6.124726 5.433032 6.173281 6.065533 43 H 5.046038 5.072063 4.696866 5.094052 5.354550 44 H 2.737164 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177099 2.725876 4.169097 46 H 6.037640 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717028 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718941 1.401057 26 C 3.860923 6.241451 5.756232 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544735 7.379527 28 C 6.126220 8.528821 7.910997 11.881651 8.759516 29 C 6.573416 8.982520 8.552613 12.926357 9.551940 30 C 5.866607 8.207752 7.960499 12.739926 9.094976 31 C 4.524246 6.845503 6.606869 11.496181 7.764935 32 H 6.725873 7.877743 6.987813 8.814025 7.070925 33 H 5.727961 7.630192 7.210909 11.262554 8.065112 34 H 2.456058 4.205523 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937504 37 H 4.826284 2.740810 2.728039 4.582953 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181644 5.880381 4.631824 2.673887 3.406765 40 H 3.774274 4.029567 2.682800 4.594299 2.149949 41 H 4.890215 7.137726 6.282736 9.783468 6.917245 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510042 8.764530 8.659181 13.630706 9.868274 44 H 3.390474 5.145675 5.013289 9.889703 6.133420 45 H 2.544599 3.911645 3.527755 8.134147 4.477006 46 H 2.764362 4.799052 4.188162 8.566962 5.082366 47 H 2.690592 4.481889 4.391376 9.420236 5.574248 48 H 3.434104 5.704712 5.401272 10.236036 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038587 9.082110 9.040807 7.933345 6.720665 27 C 8.709877 9.620518 9.380325 8.159987 7.072491 28 C 10.092769 11.004220 10.740711 9.499056 8.435248 29 C 10.848339 11.859501 11.722823 10.536155 9.391066 30 C 10.325759 11.436389 11.462145 10.369951 9.136593 31 C 8.970652 10.104604 10.190681 9.150124 7.885587 32 H 7.840338 8.285848 8.018327 7.258248 6.753809 33 H 9.088056 10.046843 10.095858 9.184289 8.130667 34 H 5.124152 6.015094 5.859975 4.742204 3.554231 35 H 6.800223 8.070051 8.399888 7.542164 6.167029 36 H 2.929714 4.249394 5.271424 5.282826 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265318 9.061302 8.689755 7.417623 6.431416 42 H 11.926112 12.926451 12.761292 11.554262 10.430798 43 H 11.052173 12.215056 12.324293 11.278361 10.012410 44 H 7.098533 8.256924 8.569984 7.791054 6.554323 45 H 5.418158 6.521658 6.823484 6.103213 4.910208 46 H 6.438659 7.423643 7.301232 6.143040 4.914270 47 H 6.771801 7.924899 8.077502 7.111218 5.801499 48 H 7.828306 8.929708 8.929455 7.816205 6.535072 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654283 5.645081 6.483796 7.257103 7.265001 33 H 3.118538 3.594333 4.004613 4.031080 3.601437 34 H 3.194574 3.607866 4.993088 5.875139 5.633380 35 H 2.758100 4.036574 4.993670 5.047799 4.094465 36 H 7.295123 8.312986 9.599296 10.021856 9.202084 37 H 8.338107 9.150160 10.519365 11.160721 10.513817 38 H 10.060613 10.644248 12.029914 12.855609 12.386470 39 H 8.159308 8.201755 9.487591 10.617653 10.592971 40 H 5.900372 6.136348 7.477020 8.482198 8.319621 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381533 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962248 4.031724 45 H 3.458956 4.487680 5.711454 6.130629 5.424680 46 H 3.320382 3.653675 4.738868 5.444914 5.226995 47 H 4.006636 4.726723 5.642016 5.964145 5.410571 48 H 2.663787 3.188630 3.929214 4.240287 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514529 0.000000 33 H 3.113085 4.158738 0.000000 34 H 4.433457 4.937927 4.899528 0.000000 35 H 2.823115 7.116705 4.801451 3.496261 0.000000 36 H 7.842283 8.677258 8.558985 5.246693 5.201356 37 H 9.136137 8.297825 9.273441 5.652399 6.812375 38 H 11.039068 9.039943 10.892909 7.038703 8.940023 39 H 9.449555 7.314015 9.450744 5.027449 8.081440 40 H 7.127328 6.394752 7.532605 2.767161 5.623244 41 H 3.368335 5.285876 4.134771 3.165037 4.518034 42 H 3.389609 8.044742 4.798043 6.928783 6.055452 43 H 2.134963 8.058993 4.132730 6.554556 4.565496 44 H 2.791911 5.150434 2.706493 3.631943 2.574910 45 H 4.098064 4.579262 3.799993 2.544909 3.017909 46 H 4.248067 7.374731 6.209553 2.666749 3.061480 47 H 4.429976 8.567317 6.828812 3.905821 2.517676 48 H 3.069206 7.874691 5.717750 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214715 8.816686 10.106686 7.357379 5.450553 42 H 11.084966 12.244066 13.927725 11.594702 9.501910 43 H 9.709099 11.156525 13.133653 11.554046 9.237556 44 H 6.037508 7.109279 9.066260 8.305772 6.107581 45 H 4.817790 5.517056 7.341610 6.676311 4.594754 46 H 5.810677 6.875703 8.450143 6.369284 4.032607 47 H 5.372564 6.960256 8.855925 7.529300 5.142393 48 H 6.701213 8.108447 9.920198 8.081946 5.695493 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961573 4.511429 0.000000 45 H 4.563512 7.189302 6.073260 1.774091 0.000000 46 H 3.492825 6.401572 6.062550 4.763050 4.394182 47 H 4.895080 6.879768 5.990999 4.921319 4.816776 48 H 3.550836 5.138578 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434564002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000027 0.000017 -0.000024 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000106 -0.000001212 -0.000000787 2 9 -0.000000073 -0.000000311 -0.000000151 3 9 0.000000947 0.000001395 0.000000657 4 8 0.000000330 0.000000375 0.000000306 5 7 -0.000001077 0.000000029 0.000000921 6 7 -0.000000931 0.000000610 0.000000538 7 7 -0.000000893 0.000000880 0.000001649 8 7 0.000000180 -0.000000351 -0.000000517 9 7 -0.000000319 0.000000051 0.000000209 10 6 -0.000000680 0.000000939 0.000000803 11 6 -0.000000658 0.000000309 0.000000544 12 6 -0.000000360 0.000000173 0.000000111 13 6 0.000000031 -0.000000243 0.000000030 14 6 0.000000411 -0.000000158 -0.000000450 15 6 0.000000742 -0.000000256 -0.000000615 16 6 0.000000040 -0.000000612 -0.000000476 17 6 -0.000000320 -0.000001095 -0.000000764 18 6 -0.000000142 -0.000000709 -0.000000380 19 6 -0.000000117 0.000000112 0.000000015 20 6 -0.000000126 -0.000000513 -0.000000418 21 6 -0.000000473 -0.000000815 -0.000000310 22 6 -0.000000630 -0.000000581 -0.000000262 23 6 -0.000000076 -0.000000338 -0.000000008 24 6 0.000000140 0.000000075 0.000000018 25 6 0.000000157 -0.000000015 -0.000000173 26 6 0.000000240 0.000000357 -0.000000013 27 6 0.000000570 0.000000732 0.000000340 28 6 0.000000879 0.000000968 0.000000223 29 6 0.000000678 0.000000726 0.000000310 30 6 0.000000370 0.000000322 0.000000093 31 6 0.000000242 0.000000073 -0.000000129 32 1 -0.000001215 0.000000966 0.000001316 33 1 -0.000000805 0.000000490 0.000000611 34 1 0.000000220 0.000000199 0.000000064 35 1 0.000000214 -0.000000544 -0.000000528 36 1 -0.000000407 -0.000001365 -0.000000954 37 1 -0.000000649 -0.000001151 -0.000000551 38 1 -0.000000717 -0.000000847 -0.000000293 39 1 0.000000345 0.000000426 0.000000155 40 1 0.000000405 0.000000120 -0.000000068 41 1 0.000000639 0.000000919 0.000000418 42 1 0.000000827 0.000000937 0.000000334 43 1 0.000000301 0.000000144 -0.000000038 44 1 -0.000000690 -0.000000291 0.000000067 45 1 -0.000000664 -0.000000356 0.000000049 46 1 0.000001091 0.000000014 -0.000000451 47 1 0.000001079 -0.000000494 -0.000000886 48 1 0.000001048 -0.000000083 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001649 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000067 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= 5.00D-12 DEPred=-3.67D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-8.08076024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50073 0.49927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 -0.00000 0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.802403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961293 7.972136 6.683886 2 9 0 -2.022716 10.800291 2.799959 3 9 0 2.363354 9.401667 -0.057879 4 8 0 1.083666 8.433644 4.451398 5 7 0 1.115809 11.188030 5.100698 6 7 0 2.092489 10.915195 5.989035 7 7 0 2.736831 12.567174 4.584381 8 7 0 -0.483744 7.382297 6.488685 9 7 0 3.757614 4.217053 11.984187 10 6 0 3.038576 11.766982 5.638117 11 6 0 1.518624 12.169513 4.271780 12 6 0 -0.113283 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348435 8.333694 4.370287 15 6 0 -1.349790 7.107171 3.450946 16 6 0 -1.467938 7.888969 5.800948 17 6 0 -2.181504 7.280193 8.044545 18 6 0 -0.860943 7.037299 7.767576 19 6 0 2.977497 4.699693 11.271014 20 6 0 0.126034 6.446915 8.681544 21 6 0 -0.110922 6.377385 10.061340 22 6 0 0.818101 5.803899 10.912875 23 6 0 2.015372 5.291669 10.394973 24 6 0 2.267392 5.364804 9.019366 25 6 0 1.329213 5.937606 8.175655 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172042 9.309952 1.960956 28 6 0 1.278443 9.746378 0.649444 29 6 0 0.303694 10.525243 0.045848 30 6 0 -0.815980 10.874533 0.793110 31 6 0 -0.919922 10.436970 2.102816 32 1 0 3.979984 11.816115 6.168296 33 1 0 0.898789 12.558097 3.475564 34 1 0 0.937435 8.020063 5.322184 35 1 0 -2.212722 8.960739 4.132444 36 1 0 -2.731549 7.071916 8.950874 37 1 0 -1.022448 6.792015 10.479763 38 1 0 0.628966 5.756691 11.979926 39 1 0 3.195442 4.970106 8.619779 40 1 0 1.519418 5.989343 7.109478 41 1 0 1.954075 8.706419 2.404509 42 1 0 0.422936 10.848261 -0.982150 43 1 0 -1.610940 11.481373 0.373717 44 1 0 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6.318385 9.529201 4.990239 5.899974 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574895 12.281269 8.002259 9.145338 20 C 3.981020 7.626404 9.492823 4.770564 6.023312 21 C 4.698408 8.714626 10.847439 6.093168 7.018201 22 C 6.072019 9.942513 11.648570 6.981172 7.928360 23 C 6.761971 10.214465 11.237228 6.787206 7.975314 24 C 6.292201 9.307554 9.934881 5.628971 7.112810 25 C 4.977261 7.986190 8.992233 4.490054 6.088337 26 C 5.254875 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681716 29 C 7.825730 3.615655 2.348484 4.938827 5.162395 30 C 6.908511 2.342898 3.605784 4.790582 4.731321 31 C 5.588274 1.354314 4.064524 3.680152 3.700754 32 H 7.951310 6.957729 6.870831 4.772578 3.120538 33 H 6.798869 3.475848 4.959156 4.242352 2.136643 34 H 4.129965 4.780562 5.734732 0.975039 3.180706 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227515 10.608648 6.054375 6.824105 37 H 4.422724 8.720447 11.371712 6.593318 7.268523 38 H 6.770982 10.804679 12.696562 8.003222 8.778396 39 H 7.117953 9.751437 9.779205 5.816450 7.441195 40 H 4.918268 7.366402 7.982931 3.637289 5.587883 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345504 2.553446 4.506269 5.759951 5.464939 44 H 4.159705 2.309262 6.124344 3.357273 2.074354 45 H 3.480442 3.831553 6.766400 2.732968 2.038050 46 H 4.210514 4.649888 5.477955 2.605013 5.157842 47 H 3.467485 4.391935 6.575051 3.931239 5.952275 48 H 4.608110 3.475540 4.880063 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400909 6.393859 0.000000 9 N 9.142188 11.203734 7.629445 0.000000 10 C 1.320518 1.357098 5.688205 9.888936 0.000000 11 C 2.202635 1.319046 5.642835 11.302032 2.083065 12 C 2.424727 3.598270 3.370553 10.047374 3.463701 13 C 3.299931 4.399371 2.972980 10.018957 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913522 3.170740 10.356378 6.764268 16 C 4.676544 6.406694 1.303203 8.889421 5.947620 17 C 5.975397 8.007179 2.305106 7.757366 7.291873 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204572 10.327935 6.484383 1.161955 9.037690 20 C 5.575130 7.814127 2.460772 5.391485 6.785903 21 C 6.483086 8.741869 3.729974 4.830108 7.650621 22 C 7.210660 9.459030 4.874381 3.508066 8.265105 23 C 7.144388 9.338975 5.086785 2.591488 8.099649 24 C 6.326163 8.471340 4.247749 3.511162 7.281172 25 C 5.490017 7.670059 2.867021 4.833462 6.583514 26 C 4.052583 4.377410 4.430648 11.359816 4.677861 27 C 4.432770 4.465470 5.192092 11.536376 4.800256 28 C 5.526304 5.056433 6.541477 12.852864 5.662840 29 C 6.218788 5.539668 7.211679 13.937243 6.347831 30 C 5.954703 5.464544 6.689221 13.801450 6.255251 31 C 4.940244 4.905892 5.362567 12.578084 5.471470 32 H 2.099149 2.149025 6.299703 9.571822 1.081551 33 H 3.231344 2.146615 6.146480 12.253268 3.143435 34 H 3.187575 4.945543 1.946079 8.173040 4.307437 35 H 5.079534 6.140740 3.321553 10.945197 6.141513 36 H 6.842121 8.897600 3.348333 7.711062 8.143240 37 H 6.846173 9.068636 4.070299 5.634067 8.042621 38 H 8.040077 10.272286 5.833904 3.486967 9.063574 39 H 6.594043 8.614534 4.888419 3.493189 7.423776 40 H 5.084075 7.150250 2.517610 5.649188 6.152549 41 H 4.212681 4.502220 4.937283 10.732073 4.582512 42 H 7.168634 6.268576 8.285431 14.940512 7.177295 43 H 6.750388 6.149128 7.447539 14.710361 7.029472 44 H 3.252660 3.966346 4.092031 10.983485 4.115275 45 H 2.499607 4.181590 2.757101 9.226328 3.733250 46 H 5.616737 6.922442 2.988370 9.630094 6.632279 47 H 6.621222 7.907317 3.466602 10.528604 7.723573 48 H 6.082932 6.931982 4.178296 11.320465 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479451 17 C 7.199316 4.781312 4.814829 3.912039 4.671493 18 C 6.650004 4.379668 4.270401 3.668769 4.344784 19 C 10.340010 8.969267 8.934650 8.918503 9.256070 20 C 7.357544 5.361035 5.284903 4.931626 5.474774 21 C 8.350041 6.404408 6.529794 6.143832 6.764961 22 C 9.225829 7.485389 7.597313 7.341608 7.879001 23 C 9.221984 7.678025 7.633456 7.540952 7.927160 24 C 8.330924 6.832281 6.601550 6.595639 6.864922 25 C 7.356139 5.632175 5.345033 5.233723 5.555881 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100188 30 C 4.385031 4.390930 3.847890 4.419906 4.641343 31 C 3.694945 3.108595 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319614 2.641006 1.922197 2.495931 3.092944 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120553 5.739816 5.874174 4.948421 5.670953 37 H 8.597301 6.555482 6.819608 6.309417 7.043490 38 H 10.066344 8.347883 8.559974 8.273915 8.859050 39 H 8.576029 7.290288 6.944098 7.072392 7.207150 40 H 6.800517 5.141271 4.625527 4.606922 4.781919 41 H 3.958452 3.814231 2.720999 3.861318 3.816824 42 H 5.527207 6.124726 5.433032 6.173280 6.065530 43 H 5.046048 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187177 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725873 4.169095 46 H 6.037633 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719885 3.028173 2.501874 3.717028 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429535 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760965 2.484479 3.718941 1.401057 26 C 3.860923 6.241455 5.756234 10.303390 6.767302 27 C 4.871779 7.237144 6.558569 10.544731 7.379527 28 C 6.126220 8.528823 7.910998 11.881648 8.759516 29 C 6.573416 8.982523 8.552614 12.926353 9.551940 30 C 5.866608 8.207756 7.960501 12.739922 9.094976 31 C 4.524247 6.845508 6.606871 11.496177 7.764935 32 H 6.725866 7.877742 6.987800 8.813976 7.070902 33 H 5.727964 7.630208 7.210912 11.262530 8.065106 34 H 2.456058 4.205525 3.190601 7.111631 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937507 37 H 4.826290 2.740805 2.728040 4.582952 2.161410 38 H 6.864647 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880386 4.631824 2.673887 3.406765 40 H 3.774271 4.029573 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783464 6.917244 42 H 7.638275 10.049650 9.629616 13.945276 10.622946 43 H 6.510043 8.764534 8.659183 13.630701 9.868274 44 H 3.390482 5.145694 5.013298 9.889698 6.133424 45 H 2.544599 3.911658 3.527759 8.134141 4.477007 46 H 2.764363 4.799048 4.188166 8.566976 5.082374 47 H 2.690589 4.481877 4.391373 9.420245 5.574250 48 H 3.434104 5.704706 5.401274 10.236046 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038600 9.082119 9.040804 7.933329 6.720649 27 C 8.709889 9.620527 9.380322 8.159972 7.072475 28 C 10.092781 11.004229 10.740708 9.499042 8.435233 29 C 10.848350 11.859510 11.722820 10.536140 9.391052 30 C 10.325771 11.436398 11.462142 10.369937 9.136579 31 C 8.970664 10.104613 10.190678 9.150109 7.885572 32 H 7.840350 8.285848 8.018284 7.258167 6.753735 33 H 9.088079 10.046856 10.095838 9.184241 8.130623 34 H 5.124163 6.015102 5.859972 4.742187 3.554211 35 H 6.800227 8.070054 8.399888 7.542160 6.167024 36 H 2.929709 4.249392 5.271429 5.282834 4.286889 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265330 9.061311 8.689752 7.417607 6.431400 42 H 11.926124 12.926460 12.761289 11.554248 10.430785 43 H 11.052185 12.215065 12.324290 11.278347 10.012396 44 H 7.098558 8.256943 8.569981 7.791030 6.554299 45 H 5.418182 6.521675 6.823479 6.103187 4.910179 46 H 6.438661 7.423647 7.301244 6.143060 4.914290 47 H 6.771791 7.924894 8.077510 7.111237 5.801519 48 H 7.828307 8.929712 8.929465 7.816219 6.535085 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483815 7.257122 7.265017 33 H 3.118534 3.594322 4.004604 4.031077 3.601442 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295127 8.312989 9.599298 10.021858 9.202088 37 H 8.338131 9.150184 10.519388 11.160744 10.513840 38 H 10.060629 10.644264 12.029930 12.855625 12.386486 39 H 8.159282 8.201728 9.487565 10.617628 10.592947 40 H 5.900342 6.136318 7.476992 8.482171 8.319596 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320377 3.653669 4.738861 5.444907 5.226989 47 H 4.006636 4.726722 5.642015 5.964144 5.410571 48 H 2.663787 3.188632 3.929215 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937917 4.899516 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842287 8.677259 8.559005 5.246696 5.201356 37 H 9.136161 8.297870 9.273492 5.652421 6.812384 38 H 11.039083 9.039965 10.892938 7.038717 8.940027 39 H 9.449530 7.313898 9.450671 5.027421 8.081433 40 H 7.127301 6.394644 7.532532 2.767119 5.623237 41 H 3.368335 5.285888 4.134757 3.165038 4.518034 42 H 3.389608 8.044763 4.798040 6.928784 6.055453 43 H 2.134963 8.059009 4.132739 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544909 3.017901 46 H 4.248062 7.374729 6.209544 2.666755 3.061480 47 H 4.429976 8.567315 6.828813 3.905824 2.517678 48 H 3.069204 7.874697 5.717748 3.760575 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310168 0.000000 38 H 4.711479 2.459584 0.000000 39 H 6.297337 4.956762 4.300709 0.000000 40 H 4.757460 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816709 10.106702 7.357351 5.450520 42 H 11.084969 12.244089 13.927740 11.594678 9.501885 43 H 9.709103 11.156548 13.133668 11.554023 9.237532 44 H 6.037528 7.109326 9.066290 8.305733 6.107538 45 H 4.817804 5.517104 7.341640 6.676270 4.594703 46 H 5.810672 6.875699 8.450144 6.369309 4.032637 47 H 5.372549 6.960236 8.855913 7.529328 5.142427 48 H 6.701205 8.108444 9.920199 8.081964 5.695512 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492819 6.401564 6.062544 4.763050 4.394182 47 H 4.895079 6.879768 5.990999 4.921322 4.816773 48 H 3.550839 5.138576 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435705301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2870 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1283 222. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000102 -0.000001150 -0.000000869 2 9 -0.000000058 -0.000000328 -0.000000235 3 9 0.000001029 0.000001383 0.000000603 4 8 0.000000268 0.000000378 0.000000133 5 7 -0.000000700 0.000000400 0.000000410 6 7 -0.000000754 0.000000369 0.000000904 7 7 -0.000001201 0.000000805 0.000001034 8 7 0.000000120 -0.000000409 -0.000000318 9 7 -0.000000206 0.000000075 0.000000233 10 6 -0.000001002 0.000000760 0.000001113 11 6 -0.000000733 0.000000632 0.000000760 12 6 -0.000000553 -0.000000144 0.000000150 13 6 0.000000092 0.000000078 0.000000007 14 6 0.000000326 -0.000000347 -0.000000406 15 6 0.000000888 -0.000000231 -0.000000601 16 6 0.000000033 -0.000000560 -0.000000549 17 6 -0.000000169 -0.000001113 -0.000000787 18 6 -0.000000116 -0.000000706 -0.000000415 19 6 -0.000000308 0.000000030 0.000000002 20 6 -0.000000133 -0.000000500 -0.000000396 21 6 -0.000000415 -0.000000780 -0.000000404 22 6 -0.000000415 -0.000000633 -0.000000271 23 6 -0.000000194 -0.000000192 -0.000000073 24 6 0.000000082 0.000000069 0.000000037 25 6 0.000000146 -0.000000108 -0.000000083 26 6 0.000000308 0.000000303 0.000000097 27 6 0.000000585 0.000000745 0.000000306 28 6 0.000000753 0.000000966 0.000000382 29 6 0.000000669 0.000000748 0.000000287 30 6 0.000000400 0.000000308 0.000000059 31 6 0.000000223 0.000000097 -0.000000038 32 1 -0.000001123 0.000000981 0.000001338 33 1 -0.000000703 0.000000411 0.000000766 34 1 0.000000179 0.000000190 0.000000088 35 1 0.000000187 -0.000000579 -0.000000531 36 1 -0.000000390 -0.000001402 -0.000000917 37 1 -0.000000665 -0.000001091 -0.000000556 38 1 -0.000000699 -0.000000813 -0.000000333 39 1 0.000000294 0.000000403 0.000000173 40 1 0.000000363 0.000000109 -0.000000082 41 1 0.000000664 0.000000911 0.000000409 42 1 0.000000816 0.000000930 0.000000353 43 1 0.000000313 0.000000130 -0.000000038 44 1 -0.000000595 -0.000000290 0.000000071 45 1 -0.000000620 -0.000000271 0.000000092 46 1 0.000001032 0.000000019 -0.000000470 47 1 0.000001035 -0.000000509 -0.000000887 48 1 0.000001049 -0.000000074 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001402 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 0.000000170 RMS 0.000000029 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -4.14D-11 DEPred=-2.80D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.45097959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 -0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 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-0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.428717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972148 6.683889 2 9 0 -2.022718 10.800282 2.799956 3 9 0 2.363365 9.401679 -0.057873 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115798 11.188038 5.100696 6 7 0 2.092485 10.915208 5.989029 7 7 0 2.736806 12.567199 4.584379 8 7 0 -0.483742 7.382289 6.488683 9 7 0 3.757604 4.217028 11.984184 10 6 0 3.038563 11.767005 5.638110 11 6 0 1.518602 12.169529 4.271781 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170708 14 6 0 -1.348429 8.333688 4.370285 15 6 0 -1.349776 7.107163 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181497 7.280206 8.044549 18 6 0 -0.860940 7.037300 7.767577 19 6 0 2.977488 4.699673 11.271012 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110904 6.377419 10.061345 22 6 0 0.818116 5.803927 10.912879 23 6 0 2.015366 5.291655 10.394971 24 6 0 2.267370 5.364753 9.019359 25 6 0 1.329194 5.937561 8.175649 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172049 9.309958 1.960960 28 6 0 1.278451 9.746385 0.649449 29 6 0 0.303700 10.525245 0.045851 30 6 0 -0.815978 10.874530 0.793109 31 6 0 -0.919921 10.436966 2.102816 32 1 0 3.979972 11.816144 6.168286 33 1 0 0.898760 12.558111 3.475569 34 1 0 0.937439 8.020063 5.322185 35 1 0 -2.212718 8.960728 4.132438 36 1 0 -2.731541 7.071934 8.950880 37 1 0 -1.022413 6.792083 10.479770 38 1 0 0.628995 5.756748 11.979934 39 1 0 3.195404 4.970022 8.619768 40 1 0 1.519385 5.989272 7.109468 41 1 0 1.954084 8.706429 2.404514 42 1 0 0.422942 10.848265 -0.982148 43 1 0 -1.610940 11.481365 0.373715 44 1 0 -0.936753 11.089831 4.817267 45 1 0 -0.268734 10.108205 6.135432 46 1 0 -0.459623 6.501012 3.633324 47 1 0 -2.235844 6.493271 3.632623 48 1 0 -1.352881 7.413207 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895323 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786256 0.000000 5 N 5.428726 3.910760 5.599851 2.830068 0.000000 6 N 5.889400 5.207522 6.239324 3.088713 1.348142 7 N 7.615162 5.381378 5.631205 4.453850 2.190053 8 N 2.554264 5.259071 7.418985 2.777167 4.355314 9 N 9.345455 12.692572 13.184674 9.037290 10.146749 10 C 7.175847 5.882706 6.204424 4.042420 2.078711 11 C 6.595882 4.072106 5.207736 3.765400 1.346356 12 C 4.081845 3.015544 5.818298 2.420415 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714442 3.809955 5.600359 2.946546 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248518 17 C 1.714133 6.318378 9.529200 4.990237 5.899965 18 C 2.541608 6.339322 8.787723 4.090027 5.314919 19 C 8.186564 11.574899 12.281272 8.002263 9.145358 20 C 3.981020 7.626404 9.492823 4.770565 6.023319 21 C 4.698409 8.714615 10.847429 6.093156 7.018183 22 C 6.072019 9.942505 11.648563 6.981164 7.928350 23 C 6.761970 10.214467 11.237231 6.787209 7.975331 24 C 6.292199 9.307566 9.934894 5.628988 7.112853 25 C 4.977259 7.986202 8.992246 4.490072 6.088380 26 C 5.254870 2.374472 3.622399 2.352800 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825726 3.615655 2.348484 4.938827 5.162389 30 C 6.908506 2.342898 3.605784 4.790581 4.731316 31 C 5.588268 1.354314 4.064524 3.680152 3.700750 32 H 7.951303 6.957723 6.870816 4.772582 3.120538 33 H 6.798847 3.475838 4.959167 4.242362 2.136643 34 H 4.129963 4.780563 5.734731 0.975039 3.180713 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449983 7.227507 10.608647 6.054372 6.824093 37 H 4.422725 8.720424 11.371693 6.593296 7.268480 38 H 6.770982 10.804666 12.696548 8.003207 8.778371 39 H 7.117950 9.751458 9.779229 5.816477 7.441260 40 H 4.918265 7.366424 7.982957 3.637326 5.587953 41 H 6.558435 4.511712 2.591184 2.240931 3.759056 42 H 8.859637 4.504206 2.590779 5.982507 6.131598 43 H 7.345498 2.553446 4.506269 5.759951 5.464933 44 H 4.159683 2.309264 6.124346 3.357273 2.074354 45 H 3.480428 3.831557 6.766399 2.732966 2.038050 46 H 4.210523 4.649891 5.477962 2.605012 5.157844 47 H 3.467502 4.391935 6.575052 3.931238 5.952275 48 H 4.608120 3.475543 4.880062 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400922 6.393871 0.000000 9 N 9.142217 11.203771 7.629444 0.000000 10 C 1.320517 1.357098 5.688219 9.888975 0.000000 11 C 2.202635 1.319045 5.642845 11.302060 2.083065 12 C 2.424727 3.598270 3.370557 10.047384 3.463701 13 C 3.299930 4.399372 2.972982 10.018962 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913523 3.170734 10.356368 6.764268 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975393 8.007171 2.305106 7.757364 7.291868 18 C 5.188845 7.325046 1.377267 6.860368 6.489288 19 C 8.204600 10.327970 6.484383 1.161955 9.037727 20 C 5.575144 7.814141 2.460772 5.391484 6.785919 21 C 6.483071 8.741852 3.729971 4.830108 7.650607 22 C 7.210653 9.459024 4.874379 3.508066 8.265100 23 C 7.144412 9.339004 5.086785 2.591488 8.099681 24 C 6.326218 8.471401 4.247751 3.511161 7.281237 25 C 5.490072 7.670116 2.867024 4.833461 6.583575 26 C 4.052576 4.377407 4.430649 11.359820 4.677856 27 C 4.432761 4.465468 5.192093 11.536380 4.800249 28 C 5.526293 5.056428 6.541478 12.852868 5.662830 29 C 6.218777 5.539659 7.211680 13.937247 6.347819 30 C 5.954695 5.464533 6.689222 13.801454 6.255240 31 C 4.940238 4.905884 5.362568 12.578088 5.471463 32 H 2.099149 2.149025 6.299719 9.571869 1.081551 33 H 3.231344 2.146615 6.146486 12.253292 3.143435 34 H 3.187581 4.945555 1.946081 8.173043 4.307448 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842115 8.897588 3.348333 7.711058 8.143232 37 H 6.846130 9.068590 4.070293 5.634068 8.042577 38 H 8.040053 10.272261 5.833901 3.486968 9.063550 39 H 6.594123 8.614625 4.888422 3.493188 7.423871 40 H 5.084159 7.150336 2.517616 5.649188 6.152642 41 H 4.212672 4.502223 4.937284 10.732077 4.582507 42 H 7.168623 6.268566 8.285432 14.940516 7.177282 43 H 6.750381 6.149116 7.447539 14.710365 7.029461 44 H 3.252661 3.966344 4.092031 10.983493 4.115274 45 H 2.499609 4.181590 2.757105 9.226335 3.733251 46 H 5.616737 6.922448 2.988362 9.630080 6.632282 47 H 6.621224 7.907318 3.466597 10.528593 7.723575 48 H 6.082928 6.931981 4.178291 11.320454 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199305 4.781300 4.814824 3.912039 4.671498 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340036 8.969276 8.934654 8.918502 9.256061 20 C 7.357553 5.361035 5.284903 4.931625 5.474770 21 C 8.350022 6.404389 6.529782 6.143828 6.764961 22 C 9.225820 7.485375 7.597305 7.341604 7.878999 23 C 9.222005 7.678032 7.633460 7.540950 7.927152 24 C 8.330974 6.832307 6.601565 6.595640 6.864908 25 C 7.356186 5.632202 5.345049 5.233726 5.555868 26 C 3.298953 2.513350 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694480 5.077069 4.349244 5.121834 5.100190 30 C 4.385025 4.390930 3.847890 4.419906 4.641345 31 C 3.694939 3.108596 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613451 33 H 1.081274 2.862498 3.565367 4.867866 5.896554 34 H 4.319625 2.641008 1.922198 2.495931 3.092939 35 H 4.923268 2.742592 2.168247 1.093959 2.155181 36 H 8.120538 5.739802 5.874169 4.948421 5.670960 37 H 8.597255 6.555444 6.819585 6.309409 7.043494 38 H 10.066319 8.347860 8.559960 8.273910 8.859051 39 H 8.576104 7.290329 6.944123 7.072396 7.207132 40 H 6.800591 5.141318 4.625558 4.606927 4.781898 41 H 3.958458 3.814230 2.720999 3.861319 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065533 43 H 5.046040 5.072062 4.696866 5.094051 5.354550 44 H 2.737164 1.091734 2.187177 2.822339 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169097 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573415 8.982520 8.552613 12.926357 9.551940 30 C 5.866607 8.207752 7.960499 12.739925 9.094976 31 C 4.524246 6.845503 6.606869 11.496180 7.764935 32 H 6.725872 7.877741 6.987811 8.814020 7.070922 33 H 5.727961 7.630193 7.210910 11.262553 8.065112 34 H 2.456059 4.205523 3.190600 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582953 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594299 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510041 8.764530 8.659180 13.630705 9.868274 44 H 3.390475 5.145677 5.013291 9.889704 6.133421 45 H 2.544599 3.911645 3.527755 8.134148 4.477007 46 H 2.764362 4.799052 4.188163 8.566962 5.082366 47 H 2.690591 4.481888 4.391375 9.420235 5.574247 48 H 3.434104 5.704711 5.401272 10.236036 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038589 9.082111 9.040807 7.933343 6.720664 27 C 8.709879 9.620519 9.380325 8.159986 7.072490 28 C 10.092771 11.004221 10.740711 9.499056 8.435247 29 C 10.848340 11.859502 11.722823 10.536154 9.391065 30 C 10.325760 11.436390 11.462144 10.369950 9.136592 31 C 8.970653 10.104605 10.190681 9.150122 7.885586 32 H 7.840338 8.285846 8.018323 7.258241 6.753803 33 H 9.088059 10.046844 10.095856 9.184285 8.130664 34 H 5.124153 6.015095 5.859975 4.742203 3.554229 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061303 8.689755 7.417622 6.431416 42 H 11.926113 12.926452 12.761292 11.554261 10.430797 43 H 11.052174 12.215057 12.324293 11.278360 10.012408 44 H 7.098536 8.256927 8.569985 7.791053 6.554322 45 H 5.418161 6.521660 6.823485 6.103212 4.910206 46 H 6.438659 7.423643 7.301232 6.143041 4.914271 47 H 6.771799 7.924897 8.077501 7.111218 5.801499 48 H 7.828306 8.929708 8.929456 7.816206 6.535072 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654286 5.645086 6.483801 7.257108 7.265005 33 H 3.118538 3.594332 4.004613 4.031080 3.601439 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295123 8.312987 9.599296 10.021856 9.202083 37 H 8.338109 9.150163 10.519367 11.160723 10.513819 38 H 10.060615 10.644250 12.029916 12.855610 12.386472 39 H 8.159306 8.201753 9.487589 10.617651 10.592969 40 H 5.900369 6.136346 7.477018 8.482196 8.319619 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962247 4.031722 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320382 3.653674 4.738867 5.444913 5.226994 47 H 4.006636 4.726723 5.642016 5.964145 5.410571 48 H 2.663787 3.188631 3.929215 4.240287 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514532 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937927 4.899526 0.000000 35 H 2.823114 7.116705 4.801451 3.496261 0.000000 36 H 7.842282 8.677255 8.558986 5.246694 5.201356 37 H 9.136139 8.297827 9.273446 5.652401 6.812376 38 H 11.039069 9.039943 10.892912 7.038704 8.940023 39 H 9.449553 7.314007 9.450738 5.027446 8.081439 40 H 7.127325 6.394744 7.532599 2.767157 5.623243 41 H 3.368335 5.285880 4.134769 3.165038 4.518034 42 H 3.389608 8.044747 4.798043 6.928783 6.055451 43 H 2.134963 8.058997 4.132732 6.554556 4.565495 44 H 2.791910 5.150434 2.706493 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017907 46 H 4.248066 7.374732 6.209552 2.666749 3.061480 47 H 4.429976 8.567317 6.828813 3.905821 2.517676 48 H 3.069206 7.874693 5.717751 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310182 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816689 10.106688 7.357377 5.450550 42 H 11.084966 12.244069 13.927726 11.594700 9.501908 43 H 9.709098 11.156526 13.133654 11.554044 9.237554 44 H 6.037509 7.109284 9.066264 8.305769 6.107578 45 H 4.817790 5.517061 7.341614 6.676309 4.594750 46 H 5.810677 6.875702 8.450143 6.369285 4.032609 47 H 5.372563 6.960254 8.855923 7.529300 5.142394 48 H 6.701212 8.108447 9.920198 8.081947 5.695494 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492824 6.401571 6.062549 4.763049 4.394181 47 H 4.895080 6.879768 5.990999 4.921319 4.816775 48 H 3.550837 5.138578 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434289529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000011 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1013. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2264 267. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000001190 -0.000000821 2 9 -0.000000077 -0.000000303 -0.000000207 3 9 0.000000986 0.000001385 0.000000629 4 8 0.000000272 0.000000384 0.000000230 5 7 -0.000000797 0.000000093 0.000000752 6 7 -0.000000946 0.000000625 0.000000626 7 7 -0.000000865 0.000000899 0.000001270 8 7 0.000000109 -0.000000348 -0.000000436 9 7 -0.000000265 0.000000065 0.000000222 10 6 -0.000000912 0.000000749 0.000001021 11 6 -0.000000832 0.000000421 0.000000744 12 6 -0.000000395 0.000000057 0.000000161 13 6 0.000000063 -0.000000086 0.000000024 14 6 0.000000371 -0.000000257 -0.000000443 15 6 0.000000831 -0.000000253 -0.000000609 16 6 0.000000132 -0.000000624 -0.000000448 17 6 -0.000000259 -0.000001107 -0.000000766 18 6 -0.000000125 -0.000000682 -0.000000488 19 6 -0.000000412 0.000000194 -0.000000179 20 6 -0.000000134 -0.000000510 -0.000000398 21 6 -0.000000413 -0.000000845 -0.000000252 22 6 -0.000000375 -0.000000682 -0.000000333 23 6 -0.000000069 -0.000000301 0.000000038 24 6 0.000000109 0.000000061 0.000000229 25 6 0.000000224 -0.000000076 -0.000000147 26 6 0.000000306 0.000000304 0.000000045 27 6 0.000000571 0.000000735 0.000000332 28 6 0.000000826 0.000000958 0.000000303 29 6 0.000000681 0.000000732 0.000000291 30 6 0.000000366 0.000000328 0.000000078 31 6 0.000000232 0.000000093 -0.000000088 32 1 -0.000001162 0.000000986 0.000001311 33 1 -0.000000767 0.000000482 0.000000648 34 1 0.000000194 0.000000208 0.000000050 35 1 0.000000200 -0.000000556 -0.000000528 36 1 -0.000000415 -0.000001384 -0.000000928 37 1 -0.000000677 -0.000001146 -0.000000568 38 1 -0.000000734 -0.000000840 -0.000000375 39 1 0.000000287 0.000000466 0.000000158 40 1 0.000000384 0.000000141 -0.000000070 41 1 0.000000646 0.000000914 0.000000409 42 1 0.000000821 0.000000936 0.000000338 43 1 0.000000308 0.000000142 -0.000000041 44 1 -0.000000638 -0.000000298 0.000000079 45 1 -0.000000640 -0.000000308 0.000000033 46 1 0.000001051 0.000000024 -0.000000461 47 1 0.000001047 -0.000000509 -0.000000885 48 1 0.000001043 -0.000000078 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000057 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 2.73D-11 DEPred=-7.43D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.25313719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 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-0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 0.00000 0.00000 -0.00001 -0.00001 -1.58682 D15 2.55026 0.00000 0.00000 -0.00001 -0.00001 2.55025 D16 0.50799 -0.00000 0.00000 -0.00001 -0.00001 0.50798 D17 1.50695 -0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00001 -0.00001 -0.63917 D19 -2.68143 -0.00000 0.00000 -0.00001 -0.00001 -2.68144 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12471 0.00000 0.00000 0.00001 0.00001 -3.12470 D28 0.01283 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89636 -0.00000 0.00000 -0.00001 -0.00001 0.89635 D31 3.01552 -0.00000 0.00000 -0.00001 -0.00001 3.01550 D32 -1.15455 -0.00000 0.00000 -0.00001 -0.00001 -1.15456 D33 3.02986 -0.00000 0.00000 -0.00001 -0.00001 3.02986 D34 -1.13416 0.00000 0.00000 -0.00001 -0.00001 -1.13417 D35 0.97896 -0.00000 0.00000 -0.00001 -0.00001 0.97895 D36 -1.16442 -0.00000 0.00000 -0.00001 -0.00001 -1.16443 D37 0.95474 -0.00000 0.00000 -0.00001 -0.00001 0.95473 D38 3.06786 -0.00000 0.00000 -0.00001 -0.00001 3.06785 D39 -1.04155 0.00000 0.00000 -0.00001 -0.00001 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00001 -0.00001 1.08681 D41 -3.13241 0.00000 0.00000 -0.00001 -0.00001 -3.13242 D42 3.12619 0.00000 0.00000 -0.00001 -0.00001 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00001 -0.00001 -1.02862 D44 1.03534 0.00000 0.00000 -0.00001 -0.00001 1.03533 D45 1.02089 0.00000 0.00000 -0.00001 -0.00001 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13392 D47 -1.06997 0.00000 0.00000 -0.00001 -0.00001 -1.06997 D48 -0.02020 0.00000 0.00000 0.00000 0.00000 -0.02019 D49 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D50 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 D51 -1.06029 -0.00000 0.00000 0.00000 0.00000 -1.06029 D52 -2.11725 0.00000 0.00000 0.00000 0.00000 -2.11725 D53 1.04342 0.00000 0.00000 0.00000 0.00000 1.04342 D54 1.00219 0.00000 0.00000 -0.00001 -0.00001 1.00218 D55 3.09864 0.00000 0.00000 -0.00001 -0.00001 3.09864 D56 -1.09100 0.00000 0.00000 -0.00001 -0.00001 -1.09101 D57 -1.13588 -0.00000 0.00000 -0.00001 -0.00001 -1.13589 D58 0.96057 -0.00000 0.00000 -0.00001 -0.00001 0.96056 D59 3.05411 -0.00000 0.00000 -0.00001 -0.00001 3.05411 D60 3.08133 0.00000 0.00000 -0.00001 -0.00001 3.08132 D61 -1.10540 0.00000 0.00000 -0.00001 -0.00001 -1.10541 D62 0.98814 0.00000 0.00000 -0.00001 -0.00001 0.98814 D63 2.35878 0.00000 0.00000 0.00004 0.00004 2.35881 D64 -0.80881 0.00000 0.00000 0.00002 0.00002 -0.80879 D65 -1.77705 0.00000 0.00000 0.00004 0.00004 -1.77701 D66 1.33855 0.00000 0.00000 0.00003 0.00003 1.33858 D67 0.29796 0.00000 0.00000 0.00003 0.00003 0.29800 D68 -2.86962 0.00000 0.00000 0.00002 0.00002 -2.86960 D69 -0.01263 -0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10205 0.00000 0.00000 0.00001 0.00001 3.10206 D72 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D73 2.87204 0.00000 0.00000 0.00006 0.00006 2.87210 D74 -0.27223 0.00000 0.00000 0.00006 0.00006 -0.27216 D75 -0.28725 0.00000 0.00000 0.00007 0.00007 -0.28718 D76 2.85167 0.00000 0.00000 0.00007 0.00007 2.85174 D77 3.12732 0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00001 0.00001 -0.03457 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00001 0.00001 3.10967 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D82 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.057380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961302 7.972121 6.683883 2 9 0 -2.022712 10.800304 2.799963 3 9 0 2.363339 9.401647 -0.057888 4 8 0 1.083661 8.433639 4.451395 5 7 0 1.115822 11.188021 5.100698 6 7 0 2.092497 10.915181 5.989040 7 7 0 2.736860 12.567146 4.584380 8 7 0 -0.483747 7.382306 6.488689 9 7 0 3.757625 4.217081 11.984191 10 6 0 3.038594 11.766957 5.638120 11 6 0 1.518651 12.169496 4.271776 12 6 0 -0.113276 10.433300 5.104929 13 6 0 -0.057448 9.194438 4.170706 14 6 0 -1.348441 8.333703 4.370290 15 6 0 -1.349808 7.107181 3.450947 16 6 0 -1.467943 7.888974 5.800951 17 6 0 -2.181512 7.280178 8.044541 18 6 0 -0.860948 7.037297 7.767577 19 6 0 2.977507 4.699718 11.271017 20 6 0 0.126031 6.446918 8.681545 21 6 0 -0.110947 6.377338 10.061335 22 6 0 0.818079 5.803858 10.912870 23 6 0 2.015378 5.291686 10.394975 24 6 0 2.267421 5.364870 9.019375 25 6 0 1.329238 5.937665 8.175663 26 6 0 0.054290 9.652224 2.721910 27 6 0 1.172033 9.309943 1.960951 28 6 0 1.278433 9.746367 0.649439 29 6 0 0.303688 10.525238 0.045845 30 6 0 -0.815982 10.874537 0.793110 31 6 0 -0.919922 10.436975 2.102817 32 1 0 3.980000 11.816082 6.168303 33 1 0 0.898823 12.558082 3.475556 34 1 0 0.937431 8.020062 5.322183 35 1 0 -2.212725 8.960754 4.132452 36 1 0 -2.731560 7.071895 8.950867 37 1 0 -1.022496 6.791921 10.479754 38 1 0 0.628925 5.756611 11.979915 39 1 0 3.195492 4.970217 8.619793 40 1 0 1.519461 5.989439 7.109492 41 1 0 1.954063 8.706405 2.404502 42 1 0 0.422929 10.848255 -0.982154 43 1 0 -1.610939 11.481382 0.373719 44 1 0 -0.936731 11.089846 4.817264 45 1 0 -0.268730 10.108209 6.135429 46 1 0 -0.459658 6.501023 3.633312 47 1 0 -2.235878 6.493294 3.632633 48 1 0 -1.352925 7.413227 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895345 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643138 4.240033 4.786257 0.000000 5 N 5.428759 3.910767 5.599861 2.830061 0.000000 6 N 5.889422 5.207528 6.239350 3.088714 1.348142 7 N 7.615197 5.381393 5.631213 4.453834 2.190054 8 N 2.554263 5.259070 7.418983 2.777163 4.355296 9 N 9.345457 12.692563 13.184666 9.037281 10.146703 10 C 7.175873 5.882718 6.204448 4.042411 2.078711 11 C 6.595922 4.072120 5.207733 3.765382 1.346356 12 C 4.081880 3.015543 5.818300 2.420415 1.442326 13 C 4.030197 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000782 5.875932 2.435505 3.840992 15 C 3.714419 3.809953 5.600354 2.946551 5.045222 16 C 1.736837 4.217765 7.161906 2.937455 4.248518 17 C 1.714132 6.318394 9.529201 4.990243 5.899988 18 C 2.541609 6.339329 8.787723 4.090029 5.314919 19 C 8.186566 11.574890 12.281264 8.002253 9.145314 20 C 3.981021 7.626406 9.492822 4.770564 6.023305 21 C 4.698408 8.714642 10.847452 6.093184 7.018230 22 C 6.072019 9.942525 11.648581 6.981184 7.928379 23 C 6.761973 10.214462 11.237224 6.787202 7.975295 24 C 6.292203 9.307538 9.934862 5.628949 7.112755 25 C 4.977264 7.986174 8.992214 4.490030 6.088283 26 C 5.254881 2.374472 3.622399 2.352801 3.023930 27 C 6.417189 3.623743 2.345918 2.641596 3.659009 28 C 7.585369 4.078370 1.340210 4.026917 4.681722 29 C 7.825734 3.615655 2.348484 4.938827 5.162401 30 C 6.908518 2.342898 3.605784 4.790582 4.731327 31 C 5.588283 1.354314 4.064524 3.680152 3.700759 32 H 7.951323 6.957734 6.870848 4.772576 3.120538 33 H 6.798894 3.475855 4.959145 4.242341 2.136643 34 H 4.129969 4.780563 5.734733 0.975039 3.180698 35 H 2.836823 2.279381 6.220426 3.353466 4.120369 36 H 2.449980 7.227524 10.608648 6.054379 6.824122 37 H 4.422723 8.720479 11.371739 6.593348 7.268586 38 H 6.770980 10.804700 12.696582 8.003242 8.778434 39 H 7.117956 9.751410 9.779173 5.816414 7.441112 40 H 4.918273 7.366373 7.982897 3.637240 5.587793 41 H 6.558437 4.511712 2.591184 2.240931 3.759061 42 H 8.859644 4.504206 2.590779 5.982508 6.131609 43 H 7.345513 2.553446 4.506269 5.759952 5.464944 44 H 4.159732 2.309261 6.124344 3.357273 2.074355 45 H 3.480462 3.831551 6.766402 2.732968 2.038050 46 H 4.210504 4.649885 5.477946 2.605014 5.157840 47 H 3.467463 4.391938 6.575049 3.931240 5.952274 48 H 4.608097 3.475537 4.880064 3.343440 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400896 6.393846 0.000000 9 N 9.142156 11.203693 7.629445 0.000000 10 C 1.320518 1.357098 5.688191 9.888895 0.000000 11 C 2.202635 1.319046 5.642825 11.302001 2.083065 12 C 2.424726 3.598270 3.370549 10.047363 3.463701 13 C 3.299934 4.399369 2.972978 10.018952 4.284465 14 C 4.596133 5.887067 2.477996 10.049376 5.713204 15 C 5.726452 6.913520 3.170747 10.356389 6.764268 16 C 4.676542 6.406693 1.303203 8.889421 5.947617 17 C 5.975406 8.007192 2.305105 7.757367 7.291883 18 C 5.188836 7.325039 1.377267 6.860369 6.489276 19 C 8.204542 10.327897 6.484383 1.161955 9.037650 20 C 5.575118 7.814114 2.460772 5.391485 6.785887 21 C 6.483115 8.741898 3.729979 4.830107 7.650649 22 C 7.210677 9.459047 4.874385 3.508065 8.265120 23 C 7.144362 9.338944 5.086786 2.591487 8.099616 24 C 6.326095 8.471265 4.247746 3.511162 7.281093 25 C 5.489951 7.669990 2.867017 4.833462 6.583439 26 C 4.052590 4.377413 4.430647 11.359811 4.677868 27 C 4.432781 4.465472 5.192091 11.536371 4.800265 28 C 5.526316 5.056438 6.541476 12.852859 5.662852 29 C 6.218799 5.539676 7.211679 13.937238 6.347844 30 C 5.954712 5.464553 6.689221 13.801445 6.255261 31 C 4.940251 4.905899 5.362567 12.578079 5.471478 32 H 2.099149 2.149025 6.299687 9.571772 1.081551 33 H 3.231344 2.146615 6.146472 12.253241 3.143435 34 H 3.187568 4.945531 1.946077 8.173035 4.307427 35 H 5.079531 6.140740 3.321552 10.945195 6.141511 36 H 6.842133 8.897618 3.348333 7.711066 8.143253 37 H 6.846237 9.068705 4.070307 5.634065 8.042689 38 H 8.040116 10.272328 5.833909 3.486966 9.063615 39 H 6.593941 8.614421 4.888413 3.493190 7.423656 40 H 5.083967 7.150138 2.517602 5.649187 6.152431 41 H 4.212692 4.502218 4.937281 10.732069 4.582519 42 H 7.168646 6.268586 8.285431 14.940508 7.177308 43 H 6.750396 6.149138 7.447539 14.710356 7.029483 44 H 3.252659 3.966348 4.092030 10.983475 4.115276 45 H 2.499605 4.181590 2.757094 9.226317 3.733250 46 H 5.616738 6.922436 2.988381 9.630111 6.632276 47 H 6.621221 7.907315 3.466607 10.528615 7.723572 48 H 6.082938 6.931985 4.178303 11.320478 6.979504 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368274 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876125 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965327 2.520204 1.502949 2.479451 17 C 7.199332 4.781328 4.814835 3.912038 4.671485 18 C 6.650005 4.379674 4.270404 3.668770 4.344785 19 C 10.339981 8.969256 8.934644 8.918503 9.256081 20 C 7.357536 5.361034 5.284903 4.931627 5.474779 21 C 8.350070 6.404436 6.529810 6.143838 6.764960 22 C 9.225847 7.485408 7.597325 7.341612 7.879002 23 C 9.221961 7.678017 7.633453 7.540953 7.927170 24 C 8.330863 6.832246 6.601530 6.595636 6.864939 25 C 7.356081 5.632139 5.345012 5.233720 5.555898 26 C 3.298953 2.513351 1.523504 2.534425 2.996704 27 C 3.692844 3.577506 2.531400 3.620877 3.664960 28 C 4.364698 4.718064 3.806380 4.768734 4.660623 29 C 4.694487 5.077070 4.349244 5.121834 5.100185 30 C 4.385037 4.390930 3.847891 4.419906 4.641341 31 C 3.694949 3.108596 2.562016 3.122310 3.617981 32 H 3.127292 4.449468 5.211948 6.614537 7.613451 33 H 1.081274 2.862499 3.565360 4.867866 5.896548 34 H 4.319603 2.641004 1.922197 2.495932 3.092950 35 H 4.923271 2.742588 2.168245 1.093959 2.155181 36 H 8.120573 5.739834 5.874181 4.948420 5.670944 37 H 8.597367 6.555537 6.819640 6.309428 7.043483 38 H 10.066385 8.347917 8.559995 8.273921 8.859048 39 H 8.575935 7.290233 6.944065 7.072386 7.207173 40 H 6.800421 5.141206 4.625486 4.606915 4.781946 41 H 3.958446 3.814232 2.720998 3.861316 3.816822 42 H 5.527212 6.124727 5.433033 6.173280 6.065527 43 H 5.046056 5.072062 4.696866 5.094052 5.354545 44 H 2.737170 1.091734 2.187178 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725869 4.169094 46 H 6.037626 4.212890 2.775797 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238384 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719889 3.028170 2.501874 3.717027 1.401721 22 C 5.975393 4.405039 3.772714 2.451637 2.423070 23 C 6.323329 5.205047 4.268914 1.429534 2.800006 24 C 5.539160 4.940820 3.761742 2.452864 2.422912 25 C 4.155850 3.760970 2.484480 3.718940 1.401057 26 C 3.860925 6.241460 5.756236 10.303385 6.767302 27 C 4.871779 7.237146 6.558570 10.544726 7.379527 28 C 6.126220 8.528825 7.910999 11.881643 8.759516 29 C 6.573417 8.982526 8.552616 12.926348 9.551940 30 C 5.866610 8.207761 7.960504 12.739917 9.094977 31 C 4.524250 6.845514 6.606875 11.496172 7.764936 32 H 6.725862 7.877749 6.987793 8.813928 7.070883 33 H 5.727968 7.630227 7.210915 11.262505 8.065101 34 H 2.456059 4.205528 3.190602 7.111626 3.797165 35 H 2.118325 4.257905 4.329101 9.800716 5.699420 36 H 3.490890 1.080445 2.213721 6.603315 2.937509 37 H 4.826297 2.740798 2.728042 4.582950 2.161411 38 H 6.864651 5.070205 4.647975 2.671216 3.407150 39 H 6.181637 5.880391 4.631825 2.673887 3.406765 40 H 3.774268 4.029581 2.682803 4.594297 2.149950 41 H 4.890213 7.137727 6.282737 9.783459 6.917243 42 H 7.638276 10.049653 9.629617 13.945271 10.622947 43 H 6.510045 8.764541 8.659186 13.630697 9.868275 44 H 3.390489 5.145714 5.013307 9.889688 6.133426 45 H 2.544601 3.911675 3.527765 8.134131 4.477007 46 H 2.764364 4.799043 4.188170 8.566991 5.082383 47 H 2.690585 4.481861 4.391370 9.420255 5.574251 48 H 3.434103 5.704698 5.401275 10.236058 6.523413 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787006 2.424587 1.400413 0.000000 25 C 2.413131 2.787738 2.411104 1.385688 0.000000 26 C 8.038616 9.082132 9.040801 7.933311 6.720630 27 C 8.709904 9.620539 9.380319 8.159953 7.072455 28 C 10.092796 11.004241 10.740705 9.499023 8.435215 29 C 10.848365 11.859521 11.722817 10.536123 9.391034 30 C 10.325787 11.436410 11.462139 10.369920 9.136562 31 C 8.970680 10.104625 10.190676 9.150092 7.885555 32 H 7.840376 8.285861 8.018245 7.258077 6.753653 33 H 9.088109 10.046875 10.095819 9.184187 8.130571 34 H 5.124178 6.015113 5.859968 4.742167 3.554187 35 H 6.800232 8.070057 8.399887 7.542155 6.167019 36 H 2.929703 4.249390 5.271434 5.282844 4.286898 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155755 1.084773 2.148514 40 H 3.394418 3.871958 3.395171 2.144104 1.084245 41 H 8.265344 9.061322 8.689748 7.417587 6.431379 42 H 11.926138 12.926472 12.761286 11.554231 10.430768 43 H 11.052201 12.215076 12.324288 11.278331 10.012381 44 H 7.098587 8.256963 8.569975 7.791000 6.554269 45 H 5.418213 6.521697 6.823472 6.103152 4.910142 46 H 6.438663 7.423652 7.301259 6.143084 4.914313 47 H 6.771778 7.924886 8.077518 7.111261 5.801543 48 H 7.828308 8.929715 8.929476 7.816237 6.535101 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654300 5.645107 6.483830 7.257137 7.265029 33 H 3.118530 3.594313 4.004596 4.031074 3.601444 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295133 8.312991 9.599300 10.021862 9.202093 37 H 8.338162 9.150213 10.519416 11.160774 10.513870 38 H 10.060649 10.644284 12.029951 12.855645 12.386506 39 H 8.159251 8.201695 9.487533 10.617598 10.592917 40 H 5.900305 6.136280 7.476957 8.482139 8.319565 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031718 45 H 3.458956 4.487683 5.711457 6.130629 5.424677 46 H 3.320372 3.653661 4.738852 5.444899 5.226982 47 H 4.006636 4.726721 5.642014 5.964144 5.410572 48 H 2.663788 3.188634 3.929215 4.240283 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514550 0.000000 33 H 3.113092 4.158739 0.000000 34 H 4.433457 4.937907 4.899505 0.000000 35 H 2.823116 7.116701 4.801459 3.496260 0.000000 36 H 7.842294 8.677270 8.559027 5.246700 5.201355 37 H 9.136193 8.297938 9.273557 5.652449 6.812394 38 H 11.039104 9.040007 10.892978 7.038735 8.940033 39 H 9.449501 7.313763 9.450586 5.027388 8.081424 40 H 7.127269 6.394518 7.532447 2.767068 5.623228 41 H 3.368335 5.285898 4.134744 3.165039 4.518033 42 H 3.389608 8.044780 4.798038 6.928784 6.055454 43 H 2.134963 8.059021 4.132745 6.554557 4.565499 44 H 2.791907 5.150434 2.706502 3.631942 2.574910 45 H 4.098061 4.579260 3.799998 2.544907 3.017894 46 H 4.248056 7.374727 6.209535 2.666762 3.061480 47 H 4.429977 8.567313 6.828812 3.905827 2.517680 48 H 3.069201 7.874704 5.717746 3.760583 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310148 0.000000 38 H 4.711472 2.459582 0.000000 39 H 6.297349 4.956761 4.300709 0.000000 40 H 4.757474 4.296997 4.956640 2.475662 0.000000 41 H 8.214717 8.816737 10.106721 7.357316 5.450478 42 H 11.084972 12.244118 13.927761 11.594647 9.501853 43 H 9.709110 11.156578 13.133689 11.553994 9.237504 44 H 6.037551 7.109382 9.066325 8.305683 6.107483 45 H 4.817823 5.517163 7.341676 6.676216 4.594637 46 H 5.810665 6.875695 8.450145 6.369339 4.032674 47 H 5.372531 6.960211 8.855897 7.529363 5.142470 48 H 6.701195 8.108441 9.920199 8.081986 5.695536 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961567 4.511424 0.000000 45 H 4.563517 7.189301 6.073255 1.774091 0.000000 46 H 3.492811 6.401556 6.062538 4.763050 4.394182 47 H 4.895076 6.879768 5.991001 4.921324 4.816770 48 H 3.550842 5.138574 4.553021 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312742 0.0724252 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436347693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000029 -0.000019 0.000026 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2822 406. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000044 -0.000001101 -0.000000901 2 9 0.000000009 -0.000000390 -0.000000277 3 9 0.000001121 0.000001364 0.000000535 4 8 0.000000264 0.000000301 0.000000034 5 7 -0.000000663 0.000000603 0.000000228 6 7 -0.000000594 0.000000158 0.000000905 7 7 -0.000001158 0.000000727 0.000000898 8 7 0.000000111 -0.000000430 -0.000000275 9 7 -0.000000185 0.000000179 0.000000155 10 6 -0.000001239 0.000000862 0.000001220 11 6 -0.000000698 0.000000644 0.000000933 12 6 -0.000000641 -0.000000360 0.000000181 13 6 0.000000185 0.000000399 -0.000000027 14 6 0.000000199 -0.000000523 -0.000000380 15 6 0.000001042 -0.000000162 -0.000000561 16 6 0.000000048 -0.000000522 -0.000000604 17 6 -0.000000249 -0.000001117 -0.000000783 18 6 -0.000000085 -0.000000668 -0.000000467 19 6 -0.000000190 -0.000000274 0.000000305 20 6 -0.000000112 -0.000000532 -0.000000236 21 6 -0.000000477 -0.000000693 -0.000000559 22 6 -0.000000405 -0.000000622 -0.000000231 23 6 -0.000000279 -0.000000054 -0.000000136 24 6 0.000000090 0.000000090 -0.000000125 25 6 0.000000080 -0.000000146 -0.000000115 26 6 0.000000306 0.000000285 0.000000188 27 6 0.000000616 0.000000748 0.000000260 28 6 0.000000647 0.000000944 0.000000580 29 6 0.000000659 0.000000789 0.000000224 30 6 0.000000435 0.000000291 0.000000023 31 6 0.000000160 0.000000117 0.000000139 32 1 -0.000001146 0.000000992 0.000001310 33 1 -0.000000726 0.000000399 0.000000747 34 1 0.000000155 0.000000194 0.000000106 35 1 0.000000136 -0.000000598 -0.000000557 36 1 -0.000000333 -0.000001451 -0.000000903 37 1 -0.000000659 -0.000001057 -0.000000572 38 1 -0.000000686 -0.000000806 -0.000000286 39 1 0.000000327 0.000000367 0.000000178 40 1 0.000000331 0.000000121 -0.000000108 41 1 0.000000685 0.000000911 0.000000392 42 1 0.000000806 0.000000926 0.000000358 43 1 0.000000311 0.000000126 -0.000000041 44 1 -0.000000572 -0.000000262 0.000000022 45 1 -0.000000611 -0.000000213 0.000000155 46 1 0.000000980 0.000000020 -0.000000491 47 1 0.000000994 -0.000000517 -0.000000890 48 1 0.000001054 -0.000000059 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001451 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 0.000000266 RMS 0.000000067 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= 4.37D-11 DEPred=-4.06D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.03267194D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45672 0.54328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 -0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 -0.00000 0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 -0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 -0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92668 -0.00000 -0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 -0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 -0.00000 0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 0.00000 1.92535 A27 1.94386 0.00000 -0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 -0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91142 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 -0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 -0.00000 0.00000 -0.00000 1.89444 A38 1.89074 0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 -0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 -0.00000 0.00000 2.13899 A41 2.16198 0.00000 -0.00000 0.00000 -0.00000 2.16198 A42 1.92766 -0.00000 -0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 -0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 -0.00000 0.00000 2.08793 A47 2.20516 -0.00000 -0.00000 0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 -0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 -0.00000 0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 -0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 -0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 -0.00000 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2.07197 A73 2.07601 -0.00000 -0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 -0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 -0.00000 0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 0.00000 2.08387 A82 2.05241 0.00000 -0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 -0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 -0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00001 -0.00000 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11005 0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 -0.00000 0.00000 1.22780 D6 -0.88148 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.035800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961293 7.972135 6.683886 2 9 0 -2.022715 10.800292 2.799960 3 9 0 2.363353 9.401665 -0.057880 4 8 0 1.083666 8.433643 4.451398 5 7 0 1.115810 11.188030 5.100697 6 7 0 2.092491 10.915196 5.989034 7 7 0 2.736831 12.567175 4.584379 8 7 0 -0.483744 7.382297 6.488686 9 7 0 3.757613 4.217053 11.984187 10 6 0 3.038577 11.766983 5.638114 11 6 0 1.518624 12.169514 4.271779 12 6 0 -0.113282 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348434 8.333695 4.370287 15 6 0 -1.349790 7.107171 3.450946 16 6 0 -1.467938 7.888969 5.800949 17 6 0 -2.181504 7.280193 8.044546 18 6 0 -0.860944 7.037299 7.767577 19 6 0 2.977496 4.699693 11.271015 20 6 0 0.126033 6.446915 8.681544 21 6 0 -0.110924 6.377381 10.061340 22 6 0 0.818099 5.803895 10.912875 23 6 0 2.015371 5.291669 10.394973 24 6 0 2.267393 5.364807 9.019367 25 6 0 1.329214 5.937609 8.175656 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172042 9.309951 1.960956 28 6 0 1.278443 9.746377 0.649444 29 6 0 0.303694 10.525242 0.045848 30 6 0 -0.815980 10.874533 0.793110 31 6 0 -0.919921 10.436970 2.102816 32 1 0 3.979986 11.816116 6.168293 33 1 0 0.898788 12.558098 3.475563 34 1 0 0.937435 8.020063 5.322184 35 1 0 -2.212721 8.960740 4.132444 36 1 0 -2.731550 7.071916 8.950874 37 1 0 -1.022451 6.792008 10.479762 38 1 0 0.628963 5.756685 11.979925 39 1 0 3.195444 4.970112 8.619780 40 1 0 1.519420 5.989349 7.109479 41 1 0 1.954074 8.706418 2.404508 42 1 0 0.422936 10.848260 -0.982151 43 1 0 -1.610940 11.481373 0.373717 44 1 0 -0.936743 11.089838 4.817266 45 1 0 -0.268732 10.108207 6.135431 46 1 0 -0.459639 6.501017 3.633319 47 1 0 -2.235859 6.493282 3.632627 48 1 0 -1.352900 7.413216 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895332 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428741 3.910763 5.599855 2.830065 0.000000 6 N 5.889411 5.207524 6.239335 3.088714 1.348142 7 N 7.615178 5.381384 5.631208 4.453843 2.190054 8 N 2.554263 5.259070 7.418985 2.777165 4.355306 9 N 9.345456 12.692567 13.184671 9.037286 10.146728 10 C 7.175859 5.882711 6.204434 4.042416 2.078711 11 C 6.595901 4.072112 5.207734 3.765392 1.346356 12 C 4.081861 3.015544 5.818299 2.420415 1.442326 13 C 4.030189 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840993 15 C 3.714432 3.809954 5.600357 2.946548 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248518 17 C 1.714133 6.318385 9.529201 4.990240 5.899976 18 C 2.541608 6.339325 8.787723 4.090028 5.314920 19 C 8.186565 11.574894 12.281269 8.002259 9.145338 20 C 3.981020 7.626404 9.492823 4.770565 6.023313 21 C 4.698408 8.714627 10.847440 6.093169 7.018205 22 C 6.072019 9.942514 11.648571 6.981174 7.928364 23 C 6.761971 10.214465 11.237228 6.787206 7.975315 24 C 6.292201 9.307553 9.934880 5.628970 7.112809 25 C 4.977261 7.986189 8.992232 4.490053 6.088336 26 C 5.254875 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585366 4.078370 1.340210 4.026917 4.681716 29 C 7.825729 3.615655 2.348484 4.938827 5.162394 30 C 6.908511 2.342898 3.605784 4.790581 4.731321 31 C 5.588274 1.354314 4.064524 3.680152 3.700754 32 H 7.951313 6.957728 6.870830 4.772579 3.120538 33 H 6.798869 3.475845 4.959157 4.242353 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180706 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449982 7.227515 10.608648 6.054375 6.824107 37 H 4.422724 8.720449 11.371714 6.593320 7.268529 38 H 6.770981 10.804681 12.696564 8.003223 8.778400 39 H 7.117953 9.751435 9.779204 5.816448 7.441192 40 H 4.918269 7.366400 7.982929 3.637286 5.587879 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345504 2.553446 4.506269 5.759951 5.464938 44 H 4.159705 2.309263 6.124345 3.357273 2.074354 45 H 3.480444 3.831554 6.766400 2.732967 2.038050 46 H 4.210514 4.649888 5.477955 2.605013 5.157842 47 H 3.467484 4.391936 6.575050 3.931239 5.952275 48 H 4.608110 3.475540 4.880062 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400910 6.393860 0.000000 9 N 9.142189 11.203736 7.629444 0.000000 10 C 1.320518 1.357098 5.688207 9.888939 0.000000 11 C 2.202635 1.319045 5.642836 11.302033 2.083065 12 C 2.424727 3.598270 3.370553 10.047374 3.463701 13 C 3.299931 4.399371 2.972980 10.018957 4.284464 14 C 4.596135 5.887069 2.477995 10.049375 5.713206 15 C 5.726451 6.913521 3.170740 10.356378 6.764268 16 C 4.676546 6.406694 1.303203 8.889421 5.947621 17 C 5.975400 8.007181 2.305106 7.757365 7.291876 18 C 5.188841 7.325043 1.377267 6.860369 6.489283 19 C 8.204574 10.327937 6.484383 1.161955 9.037693 20 C 5.575133 7.814129 2.460772 5.391485 6.785905 21 C 6.483092 8.741874 3.729974 4.830108 7.650628 22 C 7.210665 9.459035 4.874382 3.508066 8.265111 23 C 7.144390 9.338977 5.086785 2.591488 8.099652 24 C 6.326162 8.471340 4.247749 3.511161 7.281172 25 C 5.490016 7.670059 2.867021 4.833461 6.583513 26 C 4.052582 4.377410 4.430648 11.359816 4.677861 27 C 4.432770 4.465470 5.192092 11.536376 4.800256 28 C 5.526303 5.056432 6.541477 12.852864 5.662839 29 C 6.218787 5.539666 7.211679 13.937243 6.347830 30 C 5.954702 5.464542 6.689221 13.801449 6.255249 31 C 4.940244 4.905890 5.362567 12.578084 5.471469 32 H 2.099149 2.149025 6.299705 9.571825 1.081551 33 H 3.231344 2.146615 6.146480 12.253269 3.143435 34 H 3.187576 4.945544 1.946079 8.173039 4.307438 35 H 5.079535 6.140740 3.321553 10.945196 6.141513 36 H 6.842124 8.897603 3.348333 7.711062 8.143243 37 H 6.846180 9.068644 4.070300 5.634067 8.042630 38 H 8.040083 10.272292 5.833904 3.486967 9.063581 39 H 6.594040 8.614532 4.888418 3.493188 7.423773 40 H 5.084071 7.150246 2.517610 5.649187 6.152545 41 H 4.212681 4.502220 4.937283 10.732073 4.582512 42 H 7.168633 6.268574 8.285431 14.940512 7.177293 43 H 6.750387 6.149125 7.447539 14.710361 7.029470 44 H 3.252660 3.966346 4.092030 10.983484 4.115275 45 H 2.499607 4.181590 2.757100 9.226326 3.733250 46 H 5.616737 6.922443 2.988371 9.630094 6.632279 47 H 6.621223 7.907316 3.466602 10.528603 7.723574 48 H 6.082932 6.931982 4.178296 11.320465 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199318 4.781313 4.814829 3.912039 4.671492 18 C 6.650006 4.379668 4.270401 3.668769 4.344784 19 C 10.340011 8.969266 8.934650 8.918502 9.256070 20 C 7.357546 5.361035 5.284903 4.931626 5.474774 21 C 8.350045 6.404410 6.529795 6.143833 6.764961 22 C 9.225833 7.485390 7.597314 7.341608 7.879001 23 C 9.221985 7.678025 7.633456 7.540951 7.927160 24 C 8.330923 6.832279 6.601549 6.595638 6.864922 25 C 7.356138 5.632173 5.345032 5.233723 5.555882 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660625 29 C 4.694483 5.077069 4.349244 5.121834 5.100187 30 C 4.385029 4.390930 3.847890 4.419906 4.641343 31 C 3.694943 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565364 4.867866 5.896551 34 H 4.319615 2.641006 1.922197 2.495931 3.092944 35 H 4.923269 2.742590 2.168246 1.093959 2.155181 36 H 8.120555 5.739817 5.874174 4.948421 5.670953 37 H 8.597307 6.555486 6.819610 6.309418 7.043489 38 H 10.066350 8.347886 8.559976 8.273915 8.859050 39 H 8.576026 7.290285 6.944096 7.072391 7.207151 40 H 6.800513 5.141266 4.625525 4.606921 4.781920 41 H 3.958453 3.814231 2.720998 3.861317 3.816824 42 H 5.527207 6.124727 5.433032 6.173280 6.065530 43 H 5.046047 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187178 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037633 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429534 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760966 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303390 6.767302 27 C 4.871779 7.237144 6.558569 10.544731 7.379527 28 C 6.126220 8.528823 7.910998 11.881648 8.759517 29 C 6.573416 8.982523 8.552615 12.926353 9.551940 30 C 5.866608 8.207756 7.960501 12.739921 9.094976 31 C 4.524247 6.845508 6.606872 11.496176 7.764936 32 H 6.725868 7.877746 6.987803 8.813979 7.070905 33 H 5.727964 7.630208 7.210912 11.262531 8.065107 34 H 2.456059 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603310 2.937507 37 H 4.826291 2.740804 2.728040 4.582951 2.161410 38 H 6.864647 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880386 4.631824 2.673887 3.406765 40 H 3.774271 4.029574 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783464 6.917244 42 H 7.638275 10.049650 9.629616 13.945276 10.622947 43 H 6.510043 8.764535 8.659183 13.630701 9.868274 44 H 3.390481 5.145694 5.013298 9.889696 6.133423 45 H 2.544600 3.911659 3.527760 8.134140 4.477007 46 H 2.764363 4.799048 4.188166 8.566975 5.082374 47 H 2.690588 4.481876 4.391373 9.420244 5.574249 48 H 3.434104 5.704705 5.401274 10.236046 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038601 9.082121 9.040804 7.933328 6.720648 27 C 8.709891 9.620528 9.380322 8.159971 7.072474 28 C 10.092782 11.004230 10.740708 9.499041 8.435232 29 C 10.848352 11.859511 11.722820 10.536140 9.391051 30 C 10.325772 11.436399 11.462142 10.369936 9.136578 31 C 8.970665 10.104614 10.190678 9.150108 7.885571 32 H 7.840357 8.285855 8.018288 7.258167 6.753735 33 H 9.088082 10.046859 10.095840 9.184240 8.130621 34 H 5.124165 6.015103 5.859972 4.742186 3.554209 35 H 6.800228 8.070054 8.399888 7.542159 6.167024 36 H 2.929709 4.249392 5.271429 5.282835 4.286889 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265331 9.061312 8.689752 7.417606 6.431399 42 H 11.926125 12.926461 12.761289 11.554248 10.430784 43 H 11.052186 12.215066 12.324290 11.278347 10.012396 44 H 7.098559 8.256943 8.569980 7.791028 6.554297 45 H 5.418185 6.521677 6.823479 6.103184 4.910176 46 H 6.438661 7.423647 7.301244 6.143061 4.914290 47 H 6.771790 7.924893 8.077510 7.111238 5.801520 48 H 7.828307 8.929711 8.929465 7.816220 6.535085 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483814 7.257120 7.265015 33 H 3.118534 3.594323 4.004605 4.031077 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047800 4.094465 36 H 7.295128 8.312989 9.599298 10.021858 9.202088 37 H 8.338133 9.150186 10.519390 11.160746 10.513842 38 H 10.060631 10.644265 12.029932 12.855626 12.386487 39 H 8.159280 8.201726 9.487563 10.617627 10.592945 40 H 5.900339 6.136316 7.476990 8.482170 8.319594 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320377 3.653669 4.738860 5.444907 5.226989 47 H 4.006636 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188631 3.929214 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514539 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937918 4.899517 0.000000 35 H 2.823115 7.116703 4.801455 3.496261 0.000000 36 H 7.842288 8.677263 8.559005 5.246697 5.201356 37 H 9.136164 8.297879 9.273497 5.652423 6.812385 38 H 11.039085 9.039974 10.892943 7.038718 8.940027 39 H 9.449529 7.313895 9.450668 5.027419 8.081432 40 H 7.127299 6.394640 7.532529 2.767116 5.623236 41 H 3.368335 5.285888 4.134758 3.165038 4.518033 42 H 3.389608 8.044761 4.798040 6.928784 6.055452 43 H 2.134963 8.059007 4.132737 6.554556 4.565497 44 H 2.791909 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017902 46 H 4.248062 7.374730 6.209544 2.666755 3.061480 47 H 4.429976 8.567315 6.828812 3.905824 2.517678 48 H 3.069204 7.874698 5.717748 3.760575 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310166 0.000000 38 H 4.711479 2.459584 0.000000 39 H 6.297338 4.956762 4.300709 0.000000 40 H 4.757461 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816711 10.106703 7.357349 5.450517 42 H 11.084968 12.244091 13.927742 11.594676 9.501883 43 H 9.709103 11.156550 13.133670 11.554021 9.237531 44 H 6.037528 7.109329 9.066292 8.305729 6.107534 45 H 4.817806 5.517108 7.341642 6.676266 4.594698 46 H 5.810671 6.875698 8.450144 6.369310 4.032639 47 H 5.372548 6.960234 8.855912 7.529330 5.142429 48 H 6.701204 8.108444 9.920198 8.081965 5.695513 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401564 6.062544 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921321 4.816773 48 H 3.550839 5.138575 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435533348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000015 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2406 72. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000124 -0.000001166 -0.000000815 2 9 -0.000000076 -0.000000323 -0.000000227 3 9 0.000001023 0.000001382 0.000000603 4 8 0.000000271 0.000000358 0.000000169 5 7 -0.000000734 0.000000143 0.000000666 6 7 -0.000000898 0.000000517 0.000000657 7 7 -0.000000814 0.000000806 0.000001249 8 7 0.000000127 -0.000000365 -0.000000428 9 7 -0.000000296 0.000000144 0.000000150 10 6 -0.000001018 0.000000851 0.000001014 11 6 -0.000000857 0.000000491 0.000000830 12 6 -0.000000412 -0.000000046 0.000000163 13 6 0.000000089 0.000000053 0.000000004 14 6 0.000000305 -0.000000352 -0.000000433 15 6 0.000000887 -0.000000208 -0.000000579 16 6 0.000000158 -0.000000614 -0.000000472 17 6 -0.000000346 -0.000001099 -0.000000746 18 6 -0.000000115 -0.000000652 -0.000000556 19 6 -0.000000147 -0.000000081 0.000000144 20 6 -0.000000140 -0.000000529 -0.000000262 21 6 -0.000000465 -0.000000783 -0.000000362 22 6 -0.000000476 -0.000000628 -0.000000291 23 6 -0.000000197 -0.000000193 -0.000000028 24 6 0.000000143 0.000000070 0.000000042 25 6 0.000000154 -0.000000072 -0.000000207 26 6 0.000000301 0.000000298 0.000000108 27 6 0.000000597 0.000000736 0.000000296 28 6 0.000000770 0.000000956 0.000000391 29 6 0.000000672 0.000000753 0.000000275 30 6 0.000000398 0.000000313 0.000000052 31 6 0.000000223 0.000000102 -0.000000036 32 1 -0.000001176 0.000000983 0.000001302 33 1 -0.000000791 0.000000482 0.000000624 34 1 0.000000180 0.000000203 0.000000065 35 1 0.000000173 -0.000000571 -0.000000539 36 1 -0.000000369 -0.000001406 -0.000000932 37 1 -0.000000652 -0.000001118 -0.000000576 38 1 -0.000000707 -0.000000833 -0.000000316 39 1 0.000000339 0.000000410 0.000000157 40 1 0.000000368 0.000000132 -0.000000093 41 1 0.000000664 0.000000910 0.000000408 42 1 0.000000815 0.000000932 0.000000347 43 1 0.000000306 0.000000138 -0.000000041 44 1 -0.000000636 -0.000000279 0.000000052 45 1 -0.000000639 -0.000000278 0.000000087 46 1 0.000001036 0.000000016 -0.000000471 47 1 0.000001037 -0.000000508 -0.000000890 48 1 0.000001049 -0.000000073 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001406 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 0.000000142 RMS 0.000000025 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= -2.55D-11 DEPred=-4.04D-11 R= 6.31D-01 Trust test= 6.31D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.69528256D-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= 2.33635438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 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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 0.000015 0.000004 NO Predicted change in Energy=-2.706937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961298 7.972128 6.683884 2 9 0 -2.022714 10.800297 2.799961 3 9 0 2.363347 9.401658 -0.057883 4 8 0 1.083663 8.433641 4.451396 5 7 0 1.115815 11.188024 5.100698 6 7 0 2.092493 10.915187 5.989038 7 7 0 2.736846 12.567158 4.584381 8 7 0 -0.483746 7.382301 6.488687 9 7 0 3.757621 4.217070 11.984188 10 6 0 3.038585 11.766967 5.638119 11 6 0 1.518638 12.169503 4.271779 12 6 0 -0.113280 10.433299 5.104929 13 6 0 -0.057448 9.194437 4.170706 14 6 0 -1.348438 8.333698 4.370288 15 6 0 -1.349800 7.107176 3.450946 16 6 0 -1.467941 7.888971 5.800949 17 6 0 -2.181508 7.280185 8.044543 18 6 0 -0.860946 7.037298 7.767576 19 6 0 2.977503 4.699707 11.271015 20 6 0 0.126032 6.446917 8.681544 21 6 0 -0.110934 6.377362 10.061337 22 6 0 0.818091 5.803880 10.912872 23 6 0 2.015375 5.291679 10.394974 24 6 0 2.267406 5.364838 9.019370 25 6 0 1.329225 5.937635 8.175659 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172038 9.309948 1.960954 28 6 0 1.278439 9.746373 0.649442 29 6 0 0.303692 10.525241 0.045847 30 6 0 -0.815981 10.874535 0.793110 31 6 0 -0.919922 10.436973 2.102816 32 1 0 3.979992 11.816095 6.168301 33 1 0 0.898807 12.558089 3.475561 34 1 0 0.937432 8.020062 5.322183 35 1 0 -2.212724 8.960746 4.132448 36 1 0 -2.731555 7.071905 8.950870 37 1 0 -1.022472 6.791969 10.479758 38 1 0 0.628947 5.756653 11.979920 39 1 0 3.195467 4.970162 8.619786 40 1 0 1.519439 5.989391 7.109485 41 1 0 1.954069 8.706412 2.404506 42 1 0 0.422933 10.848259 -0.982152 43 1 0 -1.610939 11.481377 0.373718 44 1 0 -0.936737 11.089842 4.817264 45 1 0 -0.268733 10.108207 6.135430 46 1 0 -0.459649 6.501019 3.633315 47 1 0 -2.235869 6.493288 3.632628 48 1 0 -1.352912 7.413222 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895339 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428750 3.910766 5.599858 2.830063 0.000000 6 N 5.889415 5.207527 6.239342 3.088713 1.348142 7 N 7.615187 5.381391 5.631209 4.453837 2.190054 8 N 2.554263 5.259070 7.418984 2.777164 4.355300 9 N 9.345457 12.692564 13.184667 9.037283 10.146712 10 C 7.175865 5.882716 6.204440 4.042413 2.078711 11 C 6.595911 4.072118 5.207732 3.765386 1.346356 12 C 4.081870 3.015544 5.818299 2.420415 1.442326 13 C 4.030193 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840992 15 C 3.714426 3.809953 5.600356 2.946549 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248518 17 C 1.714132 6.318389 9.529201 4.990241 5.899981 18 C 2.541609 6.339327 8.787723 4.090028 5.314918 19 C 8.186566 11.574892 12.281265 8.002255 9.145324 20 C 3.981021 7.626405 9.492821 4.770564 6.023307 21 C 4.698408 8.714634 10.847445 6.093175 7.018214 22 C 6.072019 9.942519 11.648575 6.981178 7.928368 23 C 6.761972 10.214463 11.237225 6.787203 7.975302 24 C 6.292202 9.307546 9.934870 5.628960 7.112781 25 C 4.977262 7.986182 8.992223 4.490042 6.088309 26 C 5.254878 2.374472 3.622399 2.352801 3.023928 27 C 6.417188 3.623743 2.345918 2.641596 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681719 29 C 7.825732 3.615655 2.348484 4.938827 5.162398 30 C 6.908515 2.342898 3.605784 4.790582 4.731324 31 C 5.588279 1.354314 4.064524 3.680152 3.700757 32 H 7.951316 6.957732 6.870838 4.772576 3.120538 33 H 6.798882 3.475853 4.959149 4.242346 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180701 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227520 10.608648 6.054376 6.824113 37 H 4.422723 8.720462 11.371725 6.593333 7.268552 38 H 6.770981 10.804689 12.696571 8.003231 8.778413 39 H 7.117954 9.751423 9.779188 5.816431 7.441152 40 H 4.918271 7.366387 7.982913 3.637264 5.587837 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859642 4.504206 2.590779 5.982507 6.131606 43 H 7.345509 2.553446 4.506269 5.759951 5.464942 44 H 4.159719 2.309262 6.124343 3.357273 2.074355 45 H 3.480452 3.831552 6.766401 2.732969 2.038050 46 H 4.210509 4.649886 5.477951 2.605014 5.157841 47 H 3.467474 4.391936 6.575050 3.931240 5.952274 48 H 4.608104 3.475538 4.880063 3.343436 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400901 6.393851 0.000000 9 N 9.142168 11.203709 7.629445 0.000000 10 C 1.320518 1.357098 5.688197 9.888911 0.000000 11 C 2.202635 1.319046 5.642830 11.302013 2.083065 12 C 2.424727 3.598270 3.370551 10.047367 3.463701 13 C 3.299932 4.399369 2.972978 10.018954 4.284464 14 C 4.596133 5.887068 2.477995 10.049376 5.713205 15 C 5.726451 6.913520 3.170743 10.356384 6.764267 16 C 4.676542 6.406693 1.303203 8.889421 5.947618 17 C 5.975401 8.007185 2.305106 7.757366 7.291877 18 C 5.188836 7.325039 1.377267 6.860369 6.489276 19 C 8.204554 10.327912 6.484383 1.161955 9.037666 20 C 5.575122 7.814118 2.460772 5.391485 6.785893 21 C 6.483098 8.741881 3.729976 4.830108 7.650633 22 C 7.210665 9.459035 4.874383 3.508065 8.265109 23 C 7.144372 9.338956 5.086786 2.591488 8.099629 24 C 6.326127 8.471300 4.247748 3.511162 7.281129 25 C 5.489982 7.670022 2.867019 4.833462 6.583474 26 C 4.052586 4.377411 4.430647 11.359812 4.677864 27 C 4.432775 4.465470 5.192091 11.536372 4.800260 28 C 5.526310 5.056435 6.541476 12.852860 5.662846 29 C 6.218793 5.539672 7.211679 13.937239 6.347837 30 C 5.954708 5.464549 6.689221 13.801446 6.255256 31 C 4.940248 4.905896 5.362567 12.578081 5.471475 32 H 2.099149 2.149024 6.299694 9.571791 1.081551 33 H 3.231344 2.146615 6.146476 12.253251 3.143435 34 H 3.187571 4.945536 1.946077 8.173037 4.307431 35 H 5.079533 6.140741 3.321553 10.945196 6.141512 36 H 6.842126 8.897609 3.348333 7.711064 8.143245 37 H 6.846202 9.068668 4.070303 5.634066 8.042653 38 H 8.040093 10.272303 5.833906 3.486967 9.063591 39 H 6.593990 8.614474 4.888416 3.493189 7.423713 40 H 5.084019 7.150192 2.517606 5.649187 6.152488 41 H 4.212686 4.502217 4.937281 10.732069 4.582514 42 H 7.168640 6.268581 8.285431 14.940508 7.177301 43 H 6.750393 6.149134 7.447539 14.710358 7.029478 44 H 3.252659 3.966347 4.092031 10.983479 4.115275 45 H 2.499606 4.181590 2.757097 9.226321 3.733250 46 H 5.616737 6.922438 2.988376 9.630103 6.632277 47 H 6.621221 7.907315 3.466605 10.528611 7.723572 48 H 6.082934 6.931983 4.178299 11.320472 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368275 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199324 4.781320 4.814832 3.912039 4.671489 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.339993 8.969260 8.934646 8.918503 9.256076 20 C 7.357539 5.361034 5.284902 4.931626 5.474777 21 C 8.350054 6.404421 6.529801 6.143835 6.764961 22 C 9.225836 7.485397 7.597318 7.341610 7.879002 23 C 9.221970 7.678020 7.633454 7.540952 7.927166 24 C 8.330891 6.832263 6.601539 6.595637 6.864931 25 C 7.356108 5.632157 5.345022 5.233722 5.555890 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620877 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660625 29 C 4.694486 5.077069 4.349244 5.121834 5.100186 30 C 4.385034 4.390930 3.847890 4.419906 4.641342 31 C 3.694948 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862499 3.565362 4.867867 5.896549 34 H 4.319608 2.641005 1.922197 2.495932 3.092947 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120563 5.739825 5.874177 4.948420 5.670949 37 H 8.597332 6.555509 6.819623 6.309422 7.043487 38 H 10.066362 8.347899 8.559984 8.273918 8.859050 39 H 8.575980 7.290260 6.944081 7.072389 7.207162 40 H 6.800468 5.141238 4.625507 4.606918 4.781933 41 H 3.958448 3.814231 2.720998 3.861317 3.816823 42 H 5.527210 6.124727 5.433032 6.173280 6.065529 43 H 5.046053 5.072062 4.696866 5.094052 5.354546 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037630 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484480 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544727 7.379526 28 C 6.126220 8.528824 7.910998 11.881644 8.759516 29 C 6.573416 8.982524 8.552615 12.926349 9.551940 30 C 5.866609 8.207759 7.960502 12.739918 9.094976 31 C 4.524248 6.845511 6.606873 11.496173 7.764936 32 H 6.725863 7.877744 6.987795 8.813947 7.070890 33 H 5.727966 7.630217 7.210913 11.262515 8.065102 34 H 2.456059 4.205526 3.190601 7.111628 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826294 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880389 4.631825 2.673887 3.406765 40 H 3.774269 4.029577 2.682802 4.594298 2.149950 41 H 4.890214 7.137727 6.282736 9.783460 6.917243 42 H 7.638275 10.049651 9.629616 13.945272 10.622946 43 H 6.510044 8.764538 8.659184 13.630698 9.868274 44 H 3.390486 5.145705 5.013303 9.889692 6.133425 45 H 2.544600 3.911666 3.527762 8.134135 4.477006 46 H 2.764363 4.799045 4.188168 8.566984 5.082379 47 H 2.690587 4.481870 4.391373 9.420251 5.574252 48 H 3.434103 5.704702 5.401275 10.236052 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038607 9.082125 9.040802 7.933319 6.720639 27 C 8.709896 9.620532 9.380320 8.159961 7.072465 28 C 10.092788 11.004234 10.740706 9.499032 8.435224 29 C 10.848357 11.859515 11.722818 10.536131 9.391042 30 C 10.325778 11.436404 11.462140 10.369928 9.136570 31 C 8.970672 10.104619 10.190677 9.150100 7.885563 32 H 7.840360 8.285851 8.018260 7.258118 6.753691 33 H 9.088092 10.046863 10.095827 9.184212 8.130596 34 H 5.124170 6.015107 5.859969 4.742177 3.554198 35 H 6.800230 8.070056 8.399887 7.542157 6.167022 36 H 2.929706 4.249391 5.271431 5.282839 4.286894 37 H 1.085299 2.133443 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265336 9.061316 8.689749 7.417596 6.431389 42 H 11.926130 12.926465 12.761287 11.554239 10.430776 43 H 11.052192 12.215070 12.324289 11.278339 10.012388 44 H 7.098572 8.256952 8.569978 7.791015 6.554284 45 H 5.418197 6.521685 6.823475 6.103169 4.910160 46 H 6.438662 7.423650 7.301252 6.143072 4.914302 47 H 6.771786 7.924891 8.077516 7.111250 5.801532 48 H 7.828308 8.929714 8.929470 7.816228 6.535093 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645100 6.483822 7.257130 7.265023 33 H 3.118532 3.594317 4.004599 4.031076 3.601443 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295130 8.312990 9.599299 10.021860 9.202091 37 H 8.338146 9.150198 10.519401 11.160758 10.513855 38 H 10.060638 10.644273 12.029939 12.855634 12.386495 39 H 8.159266 8.201710 9.487548 10.617612 10.592931 40 H 5.900323 6.136298 7.476974 8.482155 8.319580 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320375 3.653666 4.738857 5.444903 5.226986 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188633 3.929215 4.240284 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937910 4.899510 0.000000 35 H 2.823116 7.116702 4.801458 3.496261 0.000000 36 H 7.842291 8.677263 8.559016 5.246698 5.201355 37 H 9.136176 8.297901 9.273523 5.652434 6.812389 38 H 11.039093 9.039982 10.892956 7.038725 8.940030 39 H 9.449515 7.313827 9.450626 5.027404 8.081429 40 H 7.127285 6.394578 7.532488 2.767093 5.623232 41 H 3.368335 5.285891 4.134750 3.165038 4.518034 42 H 3.389608 8.044772 4.798039 6.928784 6.055454 43 H 2.134963 8.059016 4.132743 6.554556 4.565498 44 H 2.791907 5.150434 2.706499 3.631942 2.574911 45 H 4.098061 4.579260 3.799997 2.544908 3.017898 46 H 4.248059 7.374727 6.209540 2.666759 3.061480 47 H 4.429976 8.567313 6.828813 3.905826 2.517679 48 H 3.069202 7.874700 5.717747 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310158 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297343 4.956761 4.300709 0.000000 40 H 4.757466 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816722 10.106710 7.357332 5.450498 42 H 11.084970 12.244103 13.927750 11.594662 9.501869 43 H 9.709107 11.156563 13.133678 11.554008 9.237518 44 H 6.037540 7.109354 9.066307 8.305707 6.107510 45 H 4.817814 5.517132 7.341657 6.676243 4.594670 46 H 5.810668 6.875697 8.450145 6.369324 4.032656 47 H 5.372541 6.960225 8.855907 7.529347 5.142449 48 H 6.701201 8.108443 9.920199 8.081976 5.695524 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961567 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492816 6.401561 6.062541 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921323 4.816771 48 H 3.550841 5.138575 4.553022 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436897866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3116 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000109 -0.000001126 -0.000000892 2 9 -0.000000022 -0.000000354 -0.000000249 3 9 0.000001064 0.000001375 0.000000575 4 8 0.000000245 0.000000343 0.000000137 5 7 -0.000000626 0.000000482 0.000000432 6 7 -0.000000754 0.000000303 0.000000819 7 7 -0.000001159 0.000000851 0.000001010 8 7 0.000000081 -0.000000429 -0.000000244 9 7 -0.000000195 0.000000101 0.000000214 10 6 -0.000001076 0.000000751 0.000001178 11 6 -0.000000798 0.000000548 0.000000765 12 6 -0.000000572 -0.000000166 0.000000183 13 6 0.000000149 0.000000165 -0.000000015 14 6 0.000000281 -0.000000410 -0.000000405 15 6 0.000000942 -0.000000206 -0.000000592 16 6 0.000000069 -0.000000539 -0.000000557 17 6 -0.000000157 -0.000001126 -0.000000782 18 6 -0.000000066 -0.000000693 -0.000000464 19 6 -0.000000201 -0.000000101 0.000000158 20 6 -0.000000125 -0.000000515 -0.000000342 21 6 -0.000000441 -0.000000739 -0.000000516 22 6 -0.000000478 -0.000000604 -0.000000237 23 6 -0.000000243 -0.000000137 -0.000000124 24 6 0.000000078 0.000000096 -0.000000102 25 6 0.000000083 -0.000000104 -0.000000082 26 6 0.000000302 0.000000306 0.000000109 27 6 0.000000591 0.000000747 0.000000293 28 6 0.000000723 0.000000951 0.000000462 29 6 0.000000667 0.000000767 0.000000256 30 6 0.000000404 0.000000307 0.000000053 31 6 0.000000196 0.000000095 0.000000034 32 1 -0.000001118 0.000000994 0.000001331 33 1 -0.000000694 0.000000408 0.000000762 34 1 0.000000179 0.000000198 0.000000077 35 1 0.000000169 -0.000000581 -0.000000542 36 1 -0.000000371 -0.000001424 -0.000000911 37 1 -0.000000660 -0.000001089 -0.000000555 38 1 -0.000000691 -0.000000822 -0.000000296 39 1 0.000000320 0.000000387 0.000000184 40 1 0.000000358 0.000000112 -0.000000068 41 1 0.000000663 0.000000916 0.000000397 42 1 0.000000814 0.000000930 0.000000349 43 1 0.000000311 0.000000130 -0.000000040 44 1 -0.000000593 -0.000000292 0.000000054 45 1 -0.000000624 -0.000000248 0.000000099 46 1 0.000001013 0.000000021 -0.000000478 47 1 0.000001022 -0.000000511 -0.000000888 48 1 0.000001051 -0.000000070 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 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 0.000000146 RMS 0.000000035 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -2.09D-11 DEPred=-2.71D-12 R= 7.73D+00 Trust test= 7.73D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.39574885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 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0.00000 0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.312221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972143 6.683888 2 9 0 -2.022717 10.800285 2.799958 3 9 0 2.363361 9.401675 -0.057875 4 8 0 1.083669 8.433646 4.451400 5 7 0 1.115802 11.188035 5.100696 6 7 0 2.092487 10.915203 5.989030 7 7 0 2.736814 12.567191 4.584379 8 7 0 -0.483742 7.382292 6.488684 9 7 0 3.757607 4.217037 11.984185 10 6 0 3.038568 11.766998 5.638111 11 6 0 1.518609 12.169523 4.271780 12 6 0 -0.113286 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170708 14 6 0 -1.348431 8.333690 4.370286 15 6 0 -1.349780 7.107166 3.450946 16 6 0 -1.467936 7.888967 5.800948 17 6 0 -2.181499 7.280201 8.044548 18 6 0 -0.860941 7.037300 7.767577 19 6 0 2.977491 4.699680 11.271013 20 6 0 0.126034 6.446913 8.681544 21 6 0 -0.110910 6.377407 10.061343 22 6 0 0.818110 5.803917 10.912878 23 6 0 2.015368 5.291660 10.394972 24 6 0 2.267377 5.364771 9.019362 25 6 0 1.329201 5.937577 8.175651 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172047 9.309956 1.960958 28 6 0 1.278448 9.746383 0.649447 29 6 0 0.303698 10.525244 0.045850 30 6 0 -0.815979 10.874531 0.793110 31 6 0 -0.919921 10.436967 2.102816 32 1 0 3.979977 11.816134 6.168288 33 1 0 0.898770 12.558106 3.475567 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212719 8.960732 4.132440 36 1 0 -2.731544 7.071927 8.950878 37 1 0 -1.022425 6.792060 10.479767 38 1 0 0.628985 5.756728 11.979931 39 1 0 3.195417 4.970051 8.619772 40 1 0 1.519396 5.989296 7.109472 41 1 0 1.954081 8.706426 2.404512 42 1 0 0.422939 10.848264 -0.982149 43 1 0 -1.610941 11.481368 0.373716 44 1 0 -0.936749 11.089833 4.817266 45 1 0 -0.268734 10.108206 6.135432 46 1 0 -0.459629 6.501013 3.633322 47 1 0 -2.235849 6.493275 3.632623 48 1 0 -1.352886 7.413210 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240032 4.786257 0.000000 5 N 5.428731 3.910761 5.599852 2.830067 0.000000 6 N 5.889403 5.207522 6.239327 3.088713 1.348142 7 N 7.615167 5.381380 5.631206 4.453848 2.190053 8 N 2.554263 5.259070 7.418985 2.777166 4.355311 9 N 9.345455 12.692569 13.184673 9.037289 10.146742 10 C 7.175851 5.882708 6.204427 4.042418 2.078711 11 C 6.595888 4.072108 5.207735 3.765397 1.346356 12 C 4.081850 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714439 3.809955 5.600358 2.946546 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248518 17 C 1.714133 6.318380 9.529201 4.990238 5.899968 18 C 2.541608 6.339323 8.787724 4.090027 5.314919 19 C 8.186564 11.574897 12.281272 8.002262 9.145351 20 C 3.981020 7.626403 9.492823 4.770565 6.023317 21 C 4.698409 8.714618 10.847433 6.093160 7.018190 22 C 6.072019 9.942508 11.648566 6.981167 7.928354 23 C 6.761970 10.214466 11.237230 6.787208 7.975326 24 C 6.292199 9.307562 9.934890 5.628982 7.112839 25 C 4.977260 7.986198 8.992242 4.490066 6.088366 26 C 5.254871 2.374472 3.622399 2.352800 3.023924 27 C 6.417185 3.623743 2.345918 2.641596 3.659002 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825727 3.615655 2.348484 4.938827 5.162391 30 C 6.908507 2.342898 3.605784 4.790581 4.731317 31 C 5.588269 1.354314 4.064524 3.680152 3.700751 32 H 7.951306 6.957724 6.870820 4.772581 3.120538 33 H 6.798854 3.475841 4.959163 4.242359 2.136643 34 H 4.129964 4.780562 5.734732 0.975039 3.180711 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227509 10.608648 6.054373 6.824098 37 H 4.422724 8.720431 11.371700 6.593304 7.268495 38 H 6.770982 10.804670 12.696554 8.003212 8.778380 39 H 7.117951 9.751450 9.779222 5.816468 7.441238 40 H 4.918266 7.366416 7.982949 3.637314 5.587929 41 H 6.558436 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131599 43 H 7.345499 2.553446 4.506269 5.759951 5.464935 44 H 4.159691 2.309263 6.124346 3.357273 2.074354 45 H 3.480433 3.831555 6.766399 2.732967 2.038050 46 H 4.210520 4.649890 5.477960 2.605012 5.157843 47 H 3.467496 4.391934 6.575051 3.931238 5.952275 48 H 4.608117 3.475542 4.880062 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400918 6.393867 0.000000 9 N 9.142207 11.203759 7.629444 0.000000 10 C 1.320517 1.357098 5.688215 9.888963 0.000000 11 C 2.202635 1.319045 5.642841 11.302050 2.083065 12 C 2.424727 3.598270 3.370556 10.047380 3.463700 13 C 3.299930 4.399372 2.972981 10.018960 4.284464 14 C 4.596135 5.887070 2.477995 10.049374 5.713207 15 C 5.726449 6.913523 3.170736 10.356371 6.764268 16 C 4.676547 6.406695 1.303203 8.889420 5.947622 17 C 5.975396 8.007174 2.305106 7.757364 7.291871 18 C 5.188844 7.325045 1.377267 6.860368 6.489286 19 C 8.204591 10.327959 6.484383 1.161955 9.037716 20 C 5.575140 7.814137 2.460772 5.391484 6.785915 21 C 6.483077 8.741859 3.729972 4.830108 7.650613 22 C 7.210656 9.459027 4.874380 3.508066 8.265103 23 C 7.144405 9.338995 5.086785 2.591488 8.099671 24 C 6.326200 8.471381 4.247750 3.511161 7.281216 25 C 5.490053 7.670097 2.867023 4.833461 6.583555 26 C 4.052578 4.377408 4.430649 11.359818 4.677857 27 C 4.432763 4.465468 5.192093 11.536378 4.800251 28 C 5.526296 5.056429 6.541477 12.852866 5.662832 29 C 6.218780 5.539661 7.211680 13.937246 6.347822 30 C 5.954697 5.464536 6.689221 13.801452 6.255243 31 C 4.940240 4.905886 5.362567 12.578086 5.471464 32 H 2.099149 2.149025 6.299714 9.571854 1.081551 33 H 3.231344 2.146615 6.146484 12.253284 3.143435 34 H 3.187579 4.945552 1.946080 8.173042 4.307444 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842118 8.897594 3.348333 7.711059 8.143236 37 H 6.846146 9.068607 4.070295 5.634068 8.042593 38 H 8.040062 10.272270 5.833902 3.486968 9.063560 39 H 6.594096 8.614595 4.888421 3.493188 7.423839 40 H 5.084131 7.150307 2.517614 5.649187 6.152611 41 H 4.212674 4.502221 4.937284 10.732076 4.582508 42 H 7.168626 6.268569 8.285431 14.940515 7.177285 43 H 6.750383 6.149119 7.447539 14.710364 7.029464 44 H 3.252660 3.966345 4.092031 10.983490 4.115275 45 H 2.499608 4.181590 2.757104 9.226332 3.733251 46 H 5.616736 6.922447 2.988365 9.630085 6.632281 47 H 6.621223 7.907317 3.466599 10.528597 7.723575 48 H 6.082928 6.931980 4.178292 11.320457 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199309 4.781304 4.814826 3.912039 4.671496 18 C 6.650005 4.379665 4.270400 3.668768 4.344784 19 C 10.340027 8.969273 8.934653 8.918502 9.256064 20 C 7.357551 5.361035 5.284903 4.931625 5.474771 21 C 8.350029 6.404395 6.529786 6.143829 6.764961 22 C 9.225824 7.485380 7.597308 7.341605 7.879000 23 C 9.221999 7.678030 7.633458 7.540951 7.927155 24 C 8.330957 6.832298 6.601560 6.595640 6.864913 25 C 7.356170 5.632193 5.345044 5.233725 5.555872 26 C 3.298952 2.513350 1.523503 2.534425 2.996706 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660627 29 C 4.694481 5.077069 4.349244 5.121834 5.100189 30 C 4.385026 4.390930 3.847890 4.419905 4.641344 31 C 3.694940 3.108595 2.562015 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867866 5.896552 34 H 4.319622 2.641008 1.922198 2.495931 3.092941 35 H 4.923268 2.742591 2.168247 1.093959 2.155181 36 H 8.120544 5.739807 5.874171 4.948421 5.670958 37 H 8.597271 6.555457 6.819592 6.309412 7.043492 38 H 10.066328 8.347868 8.559965 8.273911 8.859051 39 H 8.576079 7.290315 6.944114 7.072394 7.207138 40 H 6.800566 5.141302 4.625547 4.606925 4.781905 41 H 3.958456 3.814230 2.720999 3.861318 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065532 43 H 5.046042 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177099 2.725875 4.169096 46 H 6.037637 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539162 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544733 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573415 8.982521 8.552614 12.926355 9.551940 30 C 5.866607 8.207753 7.960499 12.739924 9.094976 31 C 4.524246 6.845504 6.606870 11.496179 7.764935 32 H 6.725870 7.877743 6.987808 8.814007 7.070917 33 H 5.727962 7.630198 7.210910 11.262545 8.065110 34 H 2.456058 4.205524 3.190601 7.111633 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826287 2.740808 2.728040 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510041 8.764531 8.659181 13.630704 9.868274 44 H 3.390477 5.145683 5.013293 9.889702 6.133422 45 H 2.544599 3.911650 3.527757 8.134145 4.477007 46 H 2.764362 4.799050 4.188163 8.566966 5.082369 47 H 2.690591 4.481884 4.391375 9.420239 5.574248 48 H 3.434104 5.704709 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038592 9.082114 9.040806 7.933339 6.720659 27 C 8.709883 9.620522 9.380324 8.159982 7.072485 28 C 10.092775 11.004224 10.740710 9.499051 8.435243 29 C 10.848344 11.859504 11.722822 10.536149 9.391060 30 C 10.325764 11.436393 11.462144 10.369945 9.136587 31 C 8.970657 10.104608 10.190680 9.150118 7.885581 32 H 7.840344 8.285849 8.018311 7.258217 6.753781 33 H 9.088066 10.046849 10.095851 9.184270 8.130650 34 H 5.124156 6.015097 5.859974 4.742197 3.554223 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929712 4.249393 5.271426 5.282829 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061306 8.689754 7.417618 6.431411 42 H 11.926117 12.926455 12.761291 11.554257 10.430793 43 H 11.052177 12.215059 12.324292 11.278355 10.012404 44 H 7.098543 8.256932 8.569984 7.791045 6.554314 45 H 5.418168 6.521665 6.823483 6.103203 4.910197 46 H 6.438659 7.423644 7.301236 6.143047 4.914277 47 H 6.771797 7.924897 8.077505 7.111225 5.801507 48 H 7.828306 8.929709 8.929458 7.816210 6.535076 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654287 5.645088 6.483805 7.257112 7.265008 33 H 3.118536 3.594328 4.004609 4.031079 3.601439 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295125 8.312988 9.599296 10.021856 9.202084 37 H 8.338116 9.150170 10.519374 11.160730 10.513826 38 H 10.060619 10.644255 12.029921 12.855615 12.386476 39 H 8.159298 8.201744 9.487581 10.617644 10.592961 40 H 5.900359 6.136337 7.477009 8.482187 8.319611 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320381 3.653673 4.738865 5.444912 5.226993 47 H 4.006636 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188630 3.929214 4.240285 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937924 4.899523 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842284 8.677258 8.558993 5.246695 5.201356 37 H 9.136146 8.297843 9.273462 5.652408 6.812379 38 H 11.039074 9.039953 10.892921 7.038708 8.940025 39 H 9.449545 7.313970 9.450715 5.027437 8.081437 40 H 7.127317 6.394710 7.532576 2.767144 5.623241 41 H 3.368335 5.285882 4.134765 3.165038 4.518034 42 H 3.389609 8.044752 4.798042 6.928784 6.055451 43 H 2.134963 8.059000 4.132734 6.554556 4.565495 44 H 2.791909 5.150434 2.706494 3.631943 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017906 46 H 4.248065 7.374731 6.209550 2.666751 3.061480 47 H 4.429976 8.567316 6.828812 3.905822 2.517676 48 H 3.069205 7.874694 5.717749 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310177 0.000000 38 H 4.711483 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816696 10.106693 7.357368 5.450540 42 H 11.084967 12.244076 13.927731 11.594693 9.501900 43 H 9.709100 11.156533 13.133659 11.554037 9.237546 44 H 6.037516 7.109298 9.066273 8.305756 6.107564 45 H 4.817796 5.517076 7.341623 6.676295 4.594734 46 H 5.810674 6.875701 8.450143 6.369292 4.032618 47 H 5.372558 6.960248 8.855920 7.529310 5.142406 48 H 6.701210 8.108446 9.920198 8.081953 5.695500 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401569 6.062548 4.763050 4.394182 47 H 4.895079 6.879767 5.990998 4.921320 4.816775 48 H 3.550837 5.138576 4.553026 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435227523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000014 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 988. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 988. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 1319. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000210 -0.000001194 -0.000000802 2 9 -0.000000120 -0.000000279 -0.000000201 3 9 0.000000970 0.000001390 0.000000642 4 8 0.000000258 0.000000401 0.000000232 5 7 -0.000000699 -0.000000048 0.000000821 6 7 -0.000001043 0.000000738 0.000000571 7 7 -0.000000740 0.000000921 0.000001253 8 7 0.000000062 -0.000000349 -0.000000403 9 7 -0.000000352 0.000000110 0.000000154 10 6 -0.000000917 0.000000688 0.000001044 11 6 -0.000000973 0.000000442 0.000000794 12 6 -0.000000343 0.000000095 0.000000155 13 6 0.000000051 -0.000000112 0.000000042 14 6 0.000000376 -0.000000251 -0.000000462 15 6 0.000000821 -0.000000254 -0.000000600 16 6 0.000000236 -0.000000674 -0.000000398 17 6 -0.000000249 -0.000001113 -0.000000729 18 6 -0.000000097 -0.000000654 -0.000000622 19 6 0.000000042 -0.000000064 0.000000202 20 6 -0.000000186 -0.000000502 -0.000000355 21 6 -0.000000430 -0.000000827 -0.000000328 22 6 -0.000000655 -0.000000556 -0.000000260 23 6 -0.000000231 -0.000000221 -0.000000045 24 6 0.000000160 0.000000075 -0.000000062 25 6 0.000000135 -0.000000019 -0.000000204 26 6 0.000000309 0.000000291 0.000000069 27 6 0.000000578 0.000000732 0.000000326 28 6 0.000000830 0.000000970 0.000000270 29 6 0.000000678 0.000000726 0.000000309 30 6 0.000000378 0.000000326 0.000000066 31 6 0.000000257 0.000000093 -0.000000139 32 1 -0.000001150 0.000000994 0.000001306 33 1 -0.000000776 0.000000507 0.000000616 34 1 0.000000200 0.000000208 0.000000038 35 1 0.000000192 -0.000000554 -0.000000526 36 1 -0.000000415 -0.000001378 -0.000000937 37 1 -0.000000650 -0.000001158 -0.000000560 38 1 -0.000000702 -0.000000862 -0.000000309 39 1 0.000000370 0.000000423 0.000000167 40 1 0.000000401 0.000000131 -0.000000057 41 1 0.000000654 0.000000908 0.000000420 42 1 0.000000821 0.000000934 0.000000346 43 1 0.000000307 0.000000142 -0.000000038 44 1 -0.000000646 -0.000000300 0.000000081 45 1 -0.000000645 -0.000000309 0.000000016 46 1 0.000001056 0.000000023 -0.000000459 47 1 0.000001046 -0.000000511 -0.000000885 48 1 0.000001042 -0.000000078 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 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 0.000000279 RMS 0.000000058 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= -3.64D-12 DEPred=-1.31D-11 R= 2.77D-01 Trust test= 2.77D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-7.17162921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14375 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00001 -0.00001 3.11794 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 0.00000 0.00000 -0.00001 -0.00001 -3.11005 D5 1.22780 0.00000 0.00000 -0.00001 -0.00001 1.22779 D6 -0.88148 -0.00000 0.00000 -0.00001 -0.00001 -0.88148 D7 -2.97792 0.00000 0.00000 -0.00001 -0.00001 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10339 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 0.00000 0.00000 -0.00001 -0.00001 -1.58683 D15 2.55026 -0.00000 0.00000 -0.00001 -0.00001 2.55025 D16 0.50799 -0.00000 0.00000 -0.00001 -0.00001 0.50798 D17 1.50695 0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00001 -0.00001 -0.63917 D19 -2.68143 -0.00000 0.00000 -0.00001 -0.00001 -2.68144 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12470 D28 0.01282 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13881 0.00000 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0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.970037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961305 7.972116 6.683881 2 9 0 -2.022712 10.800307 2.799964 3 9 0 2.363336 9.401644 -0.057890 4 8 0 1.083658 8.433637 4.451394 5 7 0 1.115825 11.188017 5.100700 6 7 0 2.092497 10.915175 5.989044 7 7 0 2.736870 12.567135 4.584383 8 7 0 -0.483749 7.382309 6.488689 9 7 0 3.757631 4.217093 11.984192 10 6 0 3.038599 11.766946 5.638124 11 6 0 1.518659 12.169489 4.271778 12 6 0 -0.113276 10.433300 5.104929 13 6 0 -0.057450 9.194438 4.170706 14 6 0 -1.348443 8.333704 4.370290 15 6 0 -1.349814 7.107183 3.450946 16 6 0 -1.467945 7.888974 5.800951 17 6 0 -2.181514 7.280173 8.044539 18 6 0 -0.860950 7.037296 7.767576 19 6 0 2.977511 4.699727 11.271018 20 6 0 0.126031 6.446919 8.681544 21 6 0 -0.110953 6.377329 10.061333 22 6 0 0.818075 5.803852 10.912868 23 6 0 2.015380 5.291692 10.394975 24 6 0 2.267428 5.364887 9.019377 25 6 0 1.329243 5.937679 8.175665 26 6 0 0.054289 9.652224 2.721910 27 6 0 1.172031 9.309941 1.960950 28 6 0 1.278431 9.746365 0.649438 29 6 0 0.303687 10.525238 0.045845 30 6 0 -0.815982 10.874538 0.793110 31 6 0 -0.919923 10.436977 2.102817 32 1 0 3.980004 11.816068 6.168309 33 1 0 0.898834 12.558078 3.475556 34 1 0 0.937428 8.020062 5.322182 35 1 0 -2.212727 8.960757 4.132454 36 1 0 -2.731563 7.071887 8.950864 37 1 0 -1.022506 6.791901 10.479751 38 1 0 0.628918 5.756597 11.979913 39 1 0 3.195504 4.970244 8.619796 40 1 0 1.519471 5.989461 7.109494 41 1 0 1.954060 8.706402 2.404501 42 1 0 0.422928 10.848255 -0.982155 43 1 0 -1.610938 11.481384 0.373719 44 1 0 -0.936728 11.089849 4.817262 45 1 0 -0.268732 10.108209 6.135429 46 1 0 -0.459664 6.501024 3.633309 47 1 0 -2.235884 6.493298 3.632633 48 1 0 -1.352931 7.413231 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895349 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643139 4.240033 4.786256 0.000000 5 N 5.428764 3.910770 5.599862 2.830060 0.000000 6 N 5.889424 5.207530 6.239354 3.088714 1.348142 7 N 7.615202 5.381398 5.631213 4.453830 2.190054 8 N 2.554263 5.259070 7.418982 2.777162 4.355292 9 N 9.345458 12.692561 13.184664 9.037280 10.146693 10 C 7.175876 5.882721 6.204451 4.042409 2.078711 11 C 6.595928 4.072125 5.207732 3.765379 1.346356 12 C 4.081886 3.015544 5.818300 2.420415 1.442326 13 C 4.030199 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000782 5.875932 2.435505 3.840992 15 C 3.714416 3.809952 5.600353 2.946551 5.045222 16 C 1.736838 4.217766 7.161906 2.937455 4.248518 17 C 1.714132 6.318397 9.529201 4.990243 5.899990 18 C 2.541609 6.339331 8.787722 4.090028 5.314918 19 C 8.186568 11.574889 12.281261 8.002252 9.145305 20 C 3.981021 7.626406 9.492820 4.770563 6.023300 21 C 4.698408 8.714646 10.847454 6.093186 7.018232 22 C 6.072019 9.942528 11.648582 6.981186 7.928379 23 C 6.761974 10.214462 11.237222 6.787200 7.975286 24 C 6.292204 9.307534 9.934856 5.628944 7.112739 25 C 4.977264 7.986171 8.992209 4.490024 6.088268 26 C 5.254883 2.374472 3.622399 2.352801 3.023931 27 C 6.417190 3.623743 2.345918 2.641596 3.659010 28 C 7.585370 4.078370 1.340210 4.026917 4.681723 29 C 7.825736 3.615655 2.348484 4.938827 5.162403 30 C 6.908521 2.342898 3.605784 4.790582 4.731330 31 C 5.588286 1.354314 4.064524 3.680152 3.700761 32 H 7.951325 6.957738 6.870852 4.772573 3.120538 33 H 6.798902 3.475861 4.959141 4.242338 2.136643 34 H 4.129969 4.780563 5.734732 0.975039 3.180695 35 H 2.836823 2.279382 6.220427 3.353466 4.120370 36 H 2.449980 7.227528 10.608648 6.054379 6.824125 37 H 4.422722 8.720485 11.371744 6.593354 7.268596 38 H 6.770980 10.804704 12.696585 8.003245 8.778438 39 H 7.117957 9.751403 9.779164 5.816405 7.441089 40 H 4.918274 7.366366 7.982887 3.637228 5.587769 41 H 6.558437 4.511712 2.591184 2.240931 3.759061 42 H 8.859646 4.504206 2.590779 5.982507 6.131612 43 H 7.345516 2.553446 4.506269 5.759952 5.464947 44 H 4.159741 2.309261 6.124342 3.357273 2.074355 45 H 3.480467 3.831550 6.766403 2.732970 2.038050 46 H 4.210500 4.649884 5.477944 2.605015 5.157839 47 H 3.467457 4.391937 6.575048 3.931240 5.952274 48 H 4.608094 3.475535 4.880064 3.343441 5.256164 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400890 6.393840 0.000000 9 N 9.142142 11.203675 7.629445 0.000000 10 C 1.320518 1.357098 5.688184 9.888876 0.000000 11 C 2.202635 1.319046 5.642821 11.301988 2.083065 12 C 2.424726 3.598270 3.370548 10.047358 3.463701 13 C 3.299934 4.399368 2.972977 10.018951 4.284464 14 C 4.596132 5.887067 2.477996 10.049377 5.713203 15 C 5.726452 6.913519 3.170749 10.356394 6.764267 16 C 4.676539 6.406692 1.303202 8.889422 5.947614 17 C 5.975406 8.007194 2.305105 7.757368 7.291882 18 C 5.188831 7.325035 1.377267 6.860370 6.489270 19 C 8.204529 10.327880 6.484384 1.161955 9.037633 20 C 5.575110 7.814106 2.460772 5.391486 6.785878 21 C 6.483115 8.741898 3.729979 4.830108 7.650649 22 C 7.210674 9.459043 4.874385 3.508066 8.265116 23 C 7.144350 9.338929 5.086786 2.591488 8.099600 24 C 6.326074 8.471241 4.247745 3.511163 7.281067 25 C 5.489930 7.669968 2.867016 4.833463 6.583416 26 C 4.052592 4.377414 4.430647 11.359809 4.677869 27 C 4.432784 4.465471 5.192090 11.536369 4.800267 28 C 5.526320 5.056440 6.541475 12.852857 5.662856 29 C 6.218803 5.539680 7.211678 13.937236 6.347848 30 C 5.954715 5.464558 6.689221 13.801443 6.255266 31 C 4.940254 4.905902 5.362567 12.578078 5.471482 32 H 2.099149 2.149025 6.299679 9.571749 1.081551 33 H 3.231344 2.146615 6.146470 12.253229 3.143435 34 H 3.187565 4.945525 1.946076 8.173034 4.307422 35 H 5.079530 6.140742 3.321552 10.945196 6.141511 36 H 6.842134 8.897621 3.348333 7.711068 8.143254 37 H 6.846246 9.068715 4.070309 5.634065 8.042698 38 H 8.040118 10.272330 5.833910 3.486966 9.063616 39 H 6.593913 8.614387 4.888412 3.493191 7.423621 40 H 5.083938 7.150108 2.517601 5.649188 6.152399 41 H 4.212694 4.502215 4.937279 10.732066 4.582519 42 H 7.168651 6.268590 8.285430 14.940505 7.177313 43 H 6.750400 6.149144 7.447539 14.710355 7.029488 44 H 3.252659 3.966349 4.092031 10.983472 4.115276 45 H 2.499605 4.181590 2.757093 9.226314 3.733250 46 H 5.616738 6.922433 2.988384 9.630117 6.632274 47 H 6.621220 7.907314 3.466609 10.528621 7.723570 48 H 6.082939 6.931985 4.178305 11.320483 6.979504 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368273 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876125 3.915066 2.558299 1.532824 0.000000 16 C 5.438841 2.965328 2.520205 1.502949 2.479450 17 C 7.199335 4.781332 4.814836 3.912038 4.671483 18 C 6.650004 4.379675 4.270404 3.668770 4.344786 19 C 10.339969 8.969252 8.934643 8.918504 9.256085 20 C 7.357531 5.361033 5.284902 4.931627 5.474781 21 C 8.350073 6.404440 6.529813 6.143839 6.764960 22 C 9.225846 7.485410 7.597327 7.341613 7.879004 23 C 9.221950 7.678014 7.633451 7.540953 7.927174 24 C 8.330844 6.832237 6.601525 6.595636 6.864944 25 C 7.356064 5.632130 5.345007 5.233720 5.555903 26 C 3.298954 2.513351 1.523504 2.534425 2.996704 27 C 3.692844 3.577506 2.531400 3.620877 3.664960 28 C 4.364698 4.718064 3.806380 4.768734 4.660622 29 C 4.694490 5.077070 4.349244 5.121834 5.100184 30 C 4.385040 4.390930 3.847891 4.419906 4.641340 31 C 3.694952 3.108596 2.562016 3.122310 3.617980 32 H 3.127292 4.449468 5.211948 6.614536 7.613450 33 H 1.081274 2.862499 3.565359 4.867867 5.896548 34 H 4.319598 2.641003 1.922197 2.495932 3.092951 35 H 4.923273 2.742587 2.168245 1.093959 2.155181 36 H 8.120578 5.739838 5.874182 4.948420 5.670941 37 H 8.597378 6.555547 6.819646 6.309430 7.043482 38 H 10.066389 8.347923 8.559998 8.273923 8.859049 39 H 8.575909 7.290220 6.944057 7.072385 7.207180 40 H 6.800396 5.141191 4.625477 4.606913 4.781953 41 H 3.958444 3.814232 2.720998 3.861316 3.816822 42 H 5.527214 6.124727 5.433033 6.173280 6.065526 43 H 5.046061 5.072062 4.696867 5.094052 5.354544 44 H 2.737170 1.091734 2.187178 2.822344 4.230731 45 H 3.304063 1.091687 2.177098 2.725868 4.169094 46 H 6.037624 4.212890 2.775797 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238384 2.824823 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609418 5.698431 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719890 3.028169 2.501874 3.717027 1.401721 22 C 5.975393 4.405039 3.772714 2.451637 2.423070 23 C 6.323329 5.205048 4.268915 1.429535 2.800006 24 C 5.539160 4.940821 3.761742 2.452864 2.422913 25 C 4.155849 3.760971 2.484480 3.718941 1.401057 26 C 3.860925 6.241461 5.756236 10.303383 6.767302 27 C 4.871779 7.237146 6.558569 10.544724 7.379526 28 C 6.126220 8.528825 7.910998 11.881641 8.759515 29 C 6.573417 8.982527 8.552616 12.926346 9.551940 30 C 5.866611 8.207763 7.960504 12.739915 9.094977 31 C 4.524250 6.845516 6.606875 11.496171 7.764936 32 H 6.725859 7.877747 6.987786 8.813906 7.070871 33 H 5.727969 7.630232 7.210915 11.262495 8.065097 34 H 2.456059 4.205528 3.190602 7.111625 3.797164 35 H 2.118325 4.257905 4.329101 9.800716 5.699420 36 H 3.490890 1.080444 2.213721 6.603316 2.937509 37 H 4.826298 2.740796 2.728042 4.582951 2.161411 38 H 6.864651 5.070205 4.647976 2.671216 3.407151 39 H 6.181637 5.880393 4.631825 2.673888 3.406765 40 H 3.774267 4.029583 2.682803 4.594298 2.149950 41 H 4.890213 7.137727 6.282735 9.783456 6.917241 42 H 7.638276 10.049654 9.629617 13.945269 10.622946 43 H 6.510046 8.764543 8.659187 13.630695 9.868275 44 H 3.390492 5.145721 5.013310 9.889686 6.133427 45 H 2.544601 3.911679 3.527766 8.134129 4.477006 46 H 2.764364 4.799041 4.188171 8.566997 5.082386 47 H 2.690585 4.481858 4.391370 9.420261 5.574254 48 H 3.434103 5.704697 5.401276 10.236063 6.523415 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787006 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038618 9.082133 9.040799 7.933306 6.720625 27 C 8.709906 9.620540 9.380317 8.159947 7.072450 28 C 10.092798 11.004242 10.740703 9.499018 8.435210 29 C 10.848368 11.859523 11.722815 10.536118 9.391029 30 C 10.325789 11.436412 11.462138 10.369915 9.136558 31 C 8.970683 10.104627 10.190675 9.150087 7.885551 32 H 7.840373 8.285855 8.018225 7.258047 6.753627 33 H 9.088112 10.046875 10.095811 9.184171 8.130557 34 H 5.124180 6.015114 5.859967 4.742162 3.554181 35 H 6.800233 8.070058 8.399887 7.542154 6.167018 36 H 2.929702 4.249389 5.271435 5.282845 4.286900 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265346 9.061323 8.689746 7.417581 6.431373 42 H 11.926141 12.926473 12.761284 11.554226 10.430763 43 H 11.052203 12.215078 12.324287 11.278327 10.012377 44 H 7.098594 8.256968 8.569973 7.790993 6.554262 45 H 5.418218 6.521700 6.823470 6.103144 4.910134 46 H 6.438664 7.423655 7.301264 6.143090 4.914320 47 H 6.771777 7.924887 8.077523 7.111269 5.801550 48 H 7.828309 8.929717 8.929479 7.816241 6.535105 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654302 5.645109 6.483834 7.257143 7.265034 33 H 3.118529 3.594309 4.004594 4.031074 3.601446 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758101 4.036575 4.993672 5.047802 4.094469 36 H 7.295134 8.312991 9.599300 10.021863 9.202095 37 H 8.338167 9.150218 10.519421 11.160779 10.513876 38 H 10.060653 10.644287 12.029954 12.855648 12.386510 39 H 8.159243 8.201686 9.487524 10.617590 10.592910 40 H 5.900296 6.136270 7.476949 8.482131 8.319557 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907407 4.962241 4.031717 45 H 3.458956 4.487683 5.711457 6.130629 5.424676 46 H 3.320371 3.653660 4.738850 5.444897 5.226980 47 H 4.006635 4.726721 5.642013 5.964144 5.410572 48 H 2.663787 3.188634 3.929215 4.240282 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.514553 0.000000 33 H 3.113095 4.158739 0.000000 34 H 4.433457 4.937901 4.899501 0.000000 35 H 2.823118 7.116700 4.801462 3.496260 0.000000 36 H 7.842297 8.677269 8.559034 5.246700 5.201355 37 H 9.136199 8.297945 9.273569 5.652454 6.812396 38 H 11.039107 9.040006 10.892983 7.038738 8.940033 39 H 9.449494 7.313723 9.450562 5.027380 8.081423 40 H 7.127262 6.394482 7.532425 2.767056 5.623226 41 H 3.368335 5.285899 4.134740 3.165038 4.518034 42 H 3.389608 8.044786 4.798038 6.928784 6.055455 43 H 2.134963 8.059027 4.132749 6.554556 4.565501 44 H 2.791906 5.150434 2.706503 3.631942 2.574912 45 H 4.098060 4.579260 3.799998 2.544907 3.017892 46 H 4.248055 7.374725 6.209533 2.666765 3.061480 47 H 4.429977 8.567310 6.828813 3.905829 2.517680 48 H 3.069200 7.874704 5.717746 3.760585 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310143 0.000000 38 H 4.711471 2.459582 0.000000 39 H 6.297352 4.956761 4.300709 0.000000 40 H 4.757476 4.296998 4.956641 2.475662 0.000000 41 H 8.214717 8.816741 10.106724 7.357306 5.450468 42 H 11.084973 12.244124 13.927764 11.594639 9.501846 43 H 9.709113 11.156584 13.133692 11.553987 9.237497 44 H 6.037559 7.109395 9.066333 8.305671 6.107471 45 H 4.817828 5.517174 7.341682 6.676204 4.594623 46 H 5.810663 6.875694 8.450146 6.369348 4.032684 47 H 5.372527 6.960207 8.855896 7.529374 5.142481 48 H 6.701193 8.108441 9.920200 8.081993 5.695543 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961566 4.511423 0.000000 45 H 4.563517 7.189301 6.073255 1.774091 0.000000 46 H 3.492810 6.401554 6.062536 4.763051 4.394183 47 H 4.895076 6.879767 5.991000 4.921325 4.816769 48 H 3.550843 5.138573 4.553019 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312741 0.0724253 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437273494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000025 -0.000019 0.000025 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2604 2512. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000028 -0.000001085 -0.000000928 2 9 0.000000045 -0.000000409 -0.000000280 3 9 0.000001129 0.000001364 0.000000527 4 8 0.000000249 0.000000296 0.000000057 5 7 -0.000000676 0.000000790 0.000000188 6 7 -0.000000530 0.000000022 0.000000940 7 7 -0.000001374 0.000000779 0.000000876 8 7 0.000000100 -0.000000456 -0.000000203 9 7 -0.000000122 0.000000136 0.000000209 10 6 -0.000001207 0.000000853 0.000001247 11 6 -0.000000586 0.000000602 0.000000818 12 6 -0.000000713 -0.000000364 0.000000196 13 6 0.000000221 0.000000381 -0.000000048 14 6 0.000000197 -0.000000522 -0.000000372 15 6 0.000001041 -0.000000162 -0.000000577 16 6 -0.000000011 -0.000000465 -0.000000683 17 6 -0.000000179 -0.000001138 -0.000000786 18 6 -0.000000056 -0.000000700 -0.000000377 19 6 -0.000000332 -0.000000185 0.000000188 20 6 -0.000000079 -0.000000539 -0.000000278 21 6 -0.000000449 -0.000000687 -0.000000644 22 6 -0.000000361 -0.000000644 -0.000000220 23 6 -0.000000264 -0.000000055 -0.000000191 24 6 0.000000053 0.000000104 -0.000000112 25 6 0.000000046 -0.000000155 -0.000000008 26 6 0.000000303 0.000000312 0.000000146 27 6 0.000000600 0.000000756 0.000000269 28 6 0.000000659 0.000000927 0.000000605 29 6 0.000000657 0.000000798 0.000000212 30 6 0.000000418 0.000000293 0.000000043 31 6 0.000000151 0.000000102 0.000000172 32 1 -0.000001134 0.000000994 0.000001324 33 1 -0.000000676 0.000000358 0.000000816 34 1 0.000000159 0.000000197 0.000000106 35 1 0.000000145 -0.000000600 -0.000000556 36 1 -0.000000339 -0.000001455 -0.000000901 37 1 -0.000000667 -0.000001050 -0.000000552 38 1 -0.000000678 -0.000000804 -0.000000284 39 1 0.000000301 0.000000367 0.000000201 40 1 0.000000338 0.000000110 -0.000000097 41 1 0.000000674 0.000000921 0.000000381 42 1 0.000000809 0.000000929 0.000000347 43 1 0.000000311 0.000000126 -0.000000043 44 1 -0.000000565 -0.000000273 0.000000023 45 1 -0.000000615 -0.000000213 0.000000172 46 1 0.000000980 0.000000020 -0.000000491 47 1 0.000001000 -0.000000512 -0.000000889 48 1 0.000001055 -0.000000062 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001455 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 0.000000415 RMS 0.000000082 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= 2.27D-11 DEPred=-3.97D-11 R=-5.73D-01 Trust test=-5.73D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.41507042D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41636 0.58364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 0.00000 -0.00000 2.84016 R25 2.06728 0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64836 -0.00000 -0.00000 0.00000 -0.00000 2.64835 R38 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 -0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 -0.00000 0.00000 -0.00000 2.62806 R49 2.04871 -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 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.135512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972131 6.683885 2 9 0 -2.022715 10.800294 2.799961 3 9 0 2.363350 9.401662 -0.057881 4 8 0 1.083665 8.433642 4.451397 5 7 0 1.115812 11.188028 5.100698 6 7 0 2.092492 10.915191 5.989035 7 7 0 2.736837 12.567168 4.584380 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757617 4.217060 11.984188 10 6 0 3.038581 11.766976 5.638116 11 6 0 1.518630 12.169509 4.271779 12 6 0 -0.113282 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349794 7.107173 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181506 7.280189 8.044544 18 6 0 -0.860944 7.037298 7.767576 19 6 0 2.977499 4.699699 11.271016 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110928 6.377374 10.061339 22 6 0 0.818095 5.803889 10.912874 23 6 0 2.015373 5.291673 10.394974 24 6 0 2.267398 5.364819 9.019368 25 6 0 1.329218 5.937619 8.175657 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278441 9.746375 0.649443 29 6 0 0.303693 10.525242 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102817 32 1 0 3.979989 11.816107 6.168296 33 1 0 0.898796 12.558094 3.475563 34 1 0 0.937434 8.020062 5.322183 35 1 0 -2.212722 8.960742 4.132446 36 1 0 -2.731552 7.071910 8.950872 37 1 0 -1.022459 6.791993 10.479761 38 1 0 0.628956 5.756673 11.979924 39 1 0 3.195454 4.970132 8.619783 40 1 0 1.519428 5.989366 7.109482 41 1 0 1.954072 8.706416 2.404507 42 1 0 0.422934 10.848260 -0.982151 43 1 0 -1.610940 11.481375 0.373718 44 1 0 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6.318387 9.529201 4.990240 5.899978 18 C 2.541609 6.339326 8.787723 4.090027 5.314919 19 C 8.186566 11.574894 12.281268 8.002258 9.145333 20 C 3.981020 7.626404 9.492822 4.770564 6.023310 21 C 4.698408 8.714629 10.847442 6.093171 7.018208 22 C 6.072019 9.942516 11.648573 6.981175 7.928365 23 C 6.761972 10.214464 11.237227 6.787205 7.975309 24 C 6.292201 9.307550 9.934876 5.628966 7.112797 25 C 4.977261 7.986186 8.992228 4.490049 6.088325 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162396 30 C 6.908513 2.342898 3.605784 4.790581 4.731322 31 C 5.588276 1.354314 4.064524 3.680152 3.700755 32 H 7.951315 6.957730 6.870833 4.772578 3.120538 33 H 6.798874 3.475848 4.959154 4.242350 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180704 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227517 10.608648 6.054376 6.824110 37 H 4.422723 8.720454 11.371718 6.593325 7.268538 38 H 6.770981 10.804684 12.696567 8.003226 8.778405 39 H 7.117953 9.751431 9.779198 5.816442 7.441176 40 H 4.918269 7.366395 7.982923 3.637278 5.587862 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345506 2.553446 4.506269 5.759951 5.464940 44 H 4.159712 2.309262 6.124344 3.357273 2.074354 45 H 3.480448 3.831553 6.766401 2.732968 2.038050 46 H 4.210511 4.649888 5.477954 2.605013 5.157842 47 H 3.467480 4.391936 6.575050 3.931239 5.952275 48 H 4.608107 3.475539 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400906 6.393856 0.000000 9 N 9.142181 11.203725 7.629445 0.000000 10 C 1.320518 1.357098 5.688202 9.888927 0.000000 11 C 2.202635 1.319046 5.642833 11.302025 2.083065 12 C 2.424727 3.598270 3.370552 10.047371 3.463700 13 C 3.299931 4.399370 2.972979 10.018956 4.284464 14 C 4.596134 5.887069 2.477995 10.049376 5.713206 15 C 5.726450 6.913521 3.170742 10.356381 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975401 8.007183 2.305106 7.757366 7.291877 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204566 10.327927 6.484383 1.161955 9.037682 20 C 5.575128 7.814124 2.460772 5.391485 6.785900 21 C 6.483094 8.741876 3.729975 4.830108 7.650629 22 C 7.210664 9.459035 4.874382 3.508066 8.265109 23 C 7.144382 9.338968 5.086785 2.591488 8.099642 24 C 6.326147 8.471323 4.247748 3.511162 7.281154 25 C 5.490002 7.670044 2.867020 4.833462 6.583497 26 C 4.052583 4.377410 4.430648 11.359815 4.677862 27 C 4.432771 4.465470 5.192091 11.536375 4.800257 28 C 5.526305 5.056433 6.541476 12.852863 5.662842 29 C 6.218789 5.539669 7.211679 13.937242 6.347833 30 C 5.954704 5.464545 6.689221 13.801449 6.255252 31 C 4.940245 4.905892 5.362567 12.578083 5.471471 32 H 2.099149 2.149025 6.299700 9.571811 1.081551 33 H 3.231344 2.146615 6.146478 12.253262 3.143435 34 H 3.187573 4.945541 1.946078 8.173039 4.307435 35 H 5.079534 6.140740 3.321553 10.945197 6.141513 36 H 6.842126 8.897606 3.348333 7.711063 8.143244 37 H 6.846188 9.068653 4.070301 5.634067 8.042638 38 H 8.040087 10.272296 5.833905 3.486967 9.063584 39 H 6.594019 8.614509 4.888417 3.493189 7.423749 40 H 5.084050 7.150224 2.517608 5.649188 6.152522 41 H 4.212682 4.502219 4.937282 10.732072 4.582512 42 H 7.168636 6.268577 8.285431 14.940511 7.177296 43 H 6.750389 6.149129 7.447539 14.710360 7.029474 44 H 3.252660 3.966347 4.092031 10.983482 4.115275 45 H 2.499607 4.181590 2.757099 9.226325 3.733250 46 H 5.616737 6.922441 2.988373 9.630098 6.632278 47 H 6.621222 7.907316 3.466604 10.528608 7.723573 48 H 6.082932 6.931982 4.178298 11.320468 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965324 2.520203 1.502949 2.479451 17 C 7.199320 4.781316 4.814830 3.912039 4.671491 18 C 6.650005 4.379669 4.270401 3.668769 4.344785 19 C 10.340004 8.969264 8.934649 8.918503 9.256073 20 C 7.357543 5.361034 5.284903 4.931626 5.474775 21 C 8.350048 6.404414 6.529797 6.143833 6.764961 22 C 9.225834 7.485393 7.597316 7.341609 7.879001 23 C 9.221979 7.678023 7.633456 7.540952 7.927163 24 C 8.330910 6.832272 6.601545 6.595638 6.864926 25 C 7.356126 5.632167 5.345028 5.233723 5.555885 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660625 29 C 4.694484 5.077069 4.349244 5.121834 5.100187 30 C 4.385032 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613451 33 H 1.081274 2.862498 3.565363 4.867867 5.896550 34 H 4.319612 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120559 5.739820 5.874176 4.948420 5.670951 37 H 8.597316 6.555495 6.819615 6.309419 7.043488 38 H 10.066354 8.347891 8.559979 8.273916 8.859050 39 H 8.576008 7.290275 6.944090 7.072390 7.207156 40 H 6.800495 5.141255 4.625518 4.606920 4.781926 41 H 3.958451 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065529 43 H 5.046049 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169096 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717028 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552615 12.926352 9.551940 30 C 5.866609 8.207757 7.960501 12.739921 9.094976 31 C 4.524248 6.845509 6.606872 11.496176 7.764935 32 H 6.725866 7.877745 6.987800 8.813966 7.070899 33 H 5.727965 7.630212 7.210912 11.262525 8.065105 34 H 2.456059 4.205526 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826291 2.740803 2.728041 4.582952 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774270 4.029575 2.682801 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764536 8.659183 13.630700 9.868274 44 H 3.390483 5.145699 5.013300 9.889695 6.133424 45 H 2.544600 3.911663 3.527761 8.134138 4.477007 46 H 2.764363 4.799046 4.188167 8.566979 5.082376 47 H 2.690588 4.481873 4.391373 9.420248 5.574251 48 H 3.434104 5.704704 5.401274 10.236049 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040803 7.933325 6.720645 27 C 8.709893 9.620530 9.380321 8.159967 7.072471 28 C 10.092784 11.004232 10.740708 9.499038 8.435229 29 C 10.848354 11.859512 11.722819 10.536136 9.391048 30 C 10.325774 11.436401 11.462141 10.369933 9.136575 31 C 8.970668 10.104616 10.190678 9.150105 7.885568 32 H 7.840357 8.285852 8.018276 7.258147 6.753717 33 H 9.088085 10.046860 10.095834 9.184229 8.130611 34 H 5.124167 6.015105 5.859971 4.742183 3.554205 35 H 6.800228 8.070055 8.399888 7.542159 6.167023 36 H 2.929708 4.249391 5.271429 5.282836 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061314 8.689751 7.417602 6.431395 42 H 11.926127 12.926463 12.761288 11.554244 10.430781 43 H 11.052188 12.215067 12.324290 11.278343 10.012393 44 H 7.098564 8.256947 8.569979 7.791023 6.554292 45 H 5.418189 6.521680 6.823477 6.103178 4.910170 46 H 6.438661 7.423648 7.301248 6.143065 4.914295 47 H 6.771789 7.924893 8.077513 7.111243 5.801525 48 H 7.828308 8.929712 8.929467 7.816223 6.535089 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645096 6.483817 7.257124 7.265019 33 H 3.118533 3.594321 4.004603 4.031077 3.601442 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295129 8.312989 9.599298 10.021859 9.202089 37 H 8.338138 9.150190 10.519394 11.160751 10.513847 38 H 10.060634 10.644269 12.029935 12.855629 12.386490 39 H 8.159275 8.201720 9.487558 10.617621 10.592940 40 H 5.900333 6.136309 7.476984 8.482164 8.319589 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320377 3.653668 4.738859 5.444906 5.226988 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188631 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937914 4.899514 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842289 8.677264 8.559010 5.246697 5.201356 37 H 9.136168 8.297887 9.273507 5.652427 6.812386 38 H 11.039088 9.039977 10.892947 7.038721 8.940028 39 H 9.449523 7.313868 9.450652 5.027414 8.081431 40 H 7.127294 6.394615 7.532513 2.767107 5.623235 41 H 3.368335 5.285889 4.134755 3.165038 4.518034 42 H 3.389608 8.044765 4.798040 6.928784 6.055453 43 H 2.134963 8.059011 4.132740 6.554556 4.565497 44 H 2.791908 5.150434 2.706498 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017900 46 H 4.248061 7.374729 6.209543 2.666757 3.061480 47 H 4.429976 8.567314 6.828812 3.905825 2.517678 48 H 3.069203 7.874698 5.717748 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310163 0.000000 38 H 4.711478 2.459584 0.000000 39 H 6.297340 4.956762 4.300709 0.000000 40 H 4.757463 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816715 10.106706 7.357343 5.450510 42 H 11.084969 12.244096 13.927745 11.594671 9.501877 43 H 9.709105 11.156554 13.133673 11.554016 9.237526 44 H 6.037534 7.109338 9.066298 8.305721 6.107525 45 H 4.817809 5.517117 7.341648 6.676257 4.594687 46 H 5.810669 6.875698 8.450144 6.369316 4.032646 47 H 5.372545 6.960231 8.855910 7.529337 5.142438 48 H 6.701203 8.108444 9.920199 8.081970 5.695518 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401563 6.062543 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816773 48 H 3.550839 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435985015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000015 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000117 -0.000001169 -0.000000819 2 9 -0.000000081 -0.000000321 -0.000000222 3 9 0.000001020 0.000001383 0.000000606 4 8 0.000000267 0.000000362 0.000000163 5 7 -0.000000742 0.000000156 0.000000644 6 7 -0.000000881 0.000000507 0.000000684 7 7 -0.000000858 0.000000797 0.000001231 8 7 0.000000117 -0.000000361 -0.000000428 9 7 -0.000000280 0.000000133 0.000000165 10 6 -0.000001008 0.000000851 0.000001018 11 6 -0.000000828 0.000000519 0.000000824 12 6 -0.000000433 -0.000000055 0.000000161 13 6 0.000000092 0.000000049 0.000000007 14 6 0.000000306 -0.000000350 -0.000000428 15 6 0.000000887 -0.000000210 -0.000000583 16 6 0.000000151 -0.000000608 -0.000000487 17 6 -0.000000338 -0.000001099 -0.000000746 18 6 -0.000000122 -0.000000654 -0.000000548 19 6 -0.000000239 -0.000000024 0.000000059 20 6 -0.000000135 -0.000000530 -0.000000266 21 6 -0.000000436 -0.000000798 -0.000000344 22 6 -0.000000431 -0.000000648 -0.000000298 23 6 -0.000000193 -0.000000195 -0.000000022 24 6 0.000000141 0.000000062 0.000000087 25 6 0.000000174 -0.000000089 -0.000000176 26 6 0.000000297 0.000000301 0.000000113 27 6 0.000000597 0.000000737 0.000000295 28 6 0.000000771 0.000000960 0.000000378 29 6 0.000000670 0.000000752 0.000000281 30 6 0.000000401 0.000000313 0.000000050 31 6 0.000000233 0.000000099 -0.000000047 32 1 -0.000001178 0.000000983 0.000001302 33 1 -0.000000781 0.000000474 0.000000640 34 1 0.000000183 0.000000200 0.000000070 35 1 0.000000177 -0.000000574 -0.000000536 36 1 -0.000000373 -0.000001407 -0.000000930 37 1 -0.000000658 -0.000001116 -0.000000573 38 1 -0.000000703 -0.000000832 -0.000000340 39 1 0.000000319 0.000000418 0.000000166 40 1 0.000000370 0.000000132 -0.000000099 41 1 0.000000665 0.000000909 0.000000410 42 1 0.000000816 0.000000931 0.000000351 43 1 0.000000308 0.000000136 -0.000000039 44 1 -0.000000630 -0.000000280 0.000000053 45 1 -0.000000638 -0.000000277 0.000000088 46 1 0.000001036 0.000000016 -0.000000470 47 1 0.000001037 -0.000000508 -0.000000890 48 1 0.000001049 -0.000000073 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001407 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 0.000000117 RMS 0.000000022 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.18D-11 DEPred=-5.14D-11 R= 2.30D-01 Trust test= 2.30D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.81579340D-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= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 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1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 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2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.346124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961300 7.972124 6.683883 2 9 0 -2.022714 10.800299 2.799962 3 9 0 2.363345 9.401655 -0.057884 4 8 0 1.083662 8.433640 4.451396 5 7 0 1.115818 11.188022 5.100699 6 7 0 2.092494 10.915183 5.989039 7 7 0 2.736852 12.567153 4.584382 8 7 0 -0.483747 7.382303 6.488687 9 7 0 3.757624 4.217076 11.984189 10 6 0 3.038588 11.766962 5.638120 11 6 0 1.518642 12.169500 4.271779 12 6 0 -0.113279 10.433299 5.104929 13 6 0 -0.057448 9.194437 4.170706 14 6 0 -1.348440 8.333699 4.370288 15 6 0 -1.349803 7.107177 3.450945 16 6 0 -1.467942 7.888971 5.800949 17 6 0 -2.181510 7.280182 8.044542 18 6 0 -0.860947 7.037297 7.767576 19 6 0 2.977505 4.699712 11.271016 20 6 0 0.126032 6.446917 8.681544 21 6 0 -0.110938 6.377356 10.061336 22 6 0 0.818088 5.803875 10.912871 23 6 0 2.015376 5.291682 10.394974 24 6 0 2.267411 5.364848 9.019372 25 6 0 1.329229 5.937644 8.175660 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172036 9.309947 1.960953 28 6 0 1.278437 9.746372 0.649441 29 6 0 0.303691 10.525241 0.045847 30 6 0 -0.815981 10.874536 0.793110 31 6 0 -0.919922 10.436974 2.102817 32 1 0 3.979995 11.816089 6.168302 33 1 0 0.898812 12.558087 3.475560 34 1 0 0.937431 8.020062 5.322183 35 1 0 -2.212725 8.960748 4.132449 36 1 0 -2.731557 7.071900 8.950868 37 1 0 -1.022478 6.791956 10.479757 38 1 0 0.628941 5.756643 11.979919 39 1 0 3.195475 4.970178 8.619788 40 1 0 1.519445 5.989405 7.109487 41 1 0 1.954067 8.706410 2.404505 42 1 0 0.422932 10.848259 -0.982152 43 1 0 -1.610939 11.481379 0.373718 44 1 0 -0.936735 11.089844 4.817263 45 1 0 -0.268733 10.108208 6.135430 46 1 0 -0.459652 6.501020 3.633313 47 1 0 -2.235873 6.493290 3.632628 48 1 0 -1.352916 7.413224 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895341 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428753 3.910767 5.599858 2.830062 0.000000 6 N 5.889417 5.207528 6.239344 3.088713 1.348142 7 N 7.615190 5.381393 5.631209 4.453836 2.190054 8 N 2.554263 5.259070 7.418983 2.777163 4.355298 9 N 9.345457 12.692563 13.184666 9.037282 10.146708 10 C 7.175868 5.882717 6.204442 4.042412 2.078711 11 C 6.595915 4.072120 5.207732 3.765385 1.346356 12 C 4.081874 3.015544 5.818299 2.420415 1.442326 13 C 4.030194 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840992 15 C 3.714424 3.809952 5.600355 2.946549 5.045222 16 C 1.736837 4.217764 7.161907 2.937455 4.248518 17 C 1.714132 6.318391 9.529201 4.990241 5.899983 18 C 2.541609 6.339328 8.787723 4.090028 5.314918 19 C 8.186566 11.574891 12.281264 8.002255 9.145319 20 C 3.981021 7.626405 9.492821 4.770564 6.023305 21 C 4.698408 8.714636 10.847446 6.093177 7.018217 22 C 6.072019 9.942520 11.648576 6.981179 7.928369 23 C 6.761972 10.214463 11.237224 6.787202 7.975298 24 C 6.292202 9.307543 9.934868 5.628956 7.112772 25 C 4.977263 7.986180 8.992220 4.490038 6.088300 26 C 5.254879 2.374472 3.622399 2.352801 3.023928 27 C 6.417188 3.623743 2.345918 2.641596 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681719 29 C 7.825733 3.615655 2.348484 4.938827 5.162399 30 C 6.908516 2.342898 3.605784 4.790582 4.731325 31 C 5.588280 1.354314 4.064524 3.680152 3.700758 32 H 7.951318 6.957734 6.870840 4.772575 3.120538 33 H 6.798887 3.475855 4.959148 4.242345 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180700 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227522 10.608648 6.054377 6.824116 37 H 4.422723 8.720466 11.371728 6.593336 7.268560 38 H 6.770981 10.804692 12.696574 8.003234 8.778417 39 H 7.117955 9.751419 9.779183 5.816426 7.441139 40 H 4.918271 7.366383 7.982908 3.637257 5.587823 41 H 6.558437 4.511712 2.591184 2.240931 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131607 43 H 7.345510 2.553446 4.506269 5.759951 5.464943 44 H 4.159725 2.309262 6.124343 3.357273 2.074355 45 H 3.480456 3.831551 6.766402 2.732969 2.038050 46 H 4.210507 4.649886 5.477950 2.605014 5.157840 47 H 3.467471 4.391936 6.575049 3.931240 5.952274 48 H 4.608102 3.475537 4.880063 3.343437 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400898 6.393849 0.000000 9 N 9.142162 11.203701 7.629445 0.000000 10 C 1.320518 1.357098 5.688194 9.888902 0.000000 11 C 2.202635 1.319046 5.642828 11.302007 2.083065 12 C 2.424726 3.598270 3.370550 10.047365 3.463700 13 C 3.299932 4.399369 2.972978 10.018953 4.284464 14 C 4.596133 5.887068 2.477996 10.049376 5.713204 15 C 5.726450 6.913520 3.170745 10.356387 6.764267 16 C 4.676542 6.406693 1.303203 8.889421 5.947617 17 C 5.975402 8.007187 2.305106 7.757367 7.291878 18 C 5.188835 7.325038 1.377267 6.860370 6.489275 19 C 8.204548 10.327905 6.484383 1.161955 9.037659 20 C 5.575119 7.814115 2.460772 5.391485 6.785889 21 C 6.483101 8.741883 3.729977 4.830108 7.650635 22 C 7.210666 9.459036 4.874383 3.508066 8.265110 23 C 7.144367 9.338950 5.086786 2.591488 8.099622 24 C 6.326115 8.471287 4.247747 3.511162 7.281116 25 C 5.489971 7.670011 2.867019 4.833462 6.583462 26 C 4.052587 4.377412 4.430647 11.359812 4.677865 27 C 4.432776 4.465470 5.192091 11.536371 4.800261 28 C 5.526311 5.056435 6.541476 12.852859 5.662847 29 C 6.218795 5.539673 7.211678 13.937239 6.347839 30 C 5.954709 5.464550 6.689221 13.801445 6.255258 31 C 4.940249 4.905897 5.362567 12.578080 5.471476 32 H 2.099149 2.149024 6.299690 9.571781 1.081551 33 H 3.231344 2.146615 6.146474 12.253246 3.143435 34 H 3.187569 4.945534 1.946077 8.173036 4.307429 35 H 5.079532 6.140741 3.321553 10.945196 6.141512 36 H 6.842128 8.897612 3.348333 7.711065 8.143248 37 H 6.846210 9.068677 4.070304 5.634066 8.042661 38 H 8.040097 10.272308 5.833907 3.486967 9.063595 39 H 6.593974 8.614456 4.888415 3.493189 7.423694 40 H 5.084002 7.150175 2.517605 5.649188 6.152470 41 H 4.212687 4.502216 4.937281 10.732069 4.582514 42 H 7.168642 6.268582 8.285430 14.940508 7.177303 43 H 6.750394 6.149136 7.447539 14.710357 7.029480 44 H 3.252659 3.966348 4.092031 10.983477 4.115275 45 H 2.499606 4.181590 2.757096 9.226319 3.733250 46 H 5.616737 6.922437 2.988378 9.630106 6.632276 47 H 6.621221 7.907315 3.466607 10.528614 7.723571 48 H 6.082935 6.931982 4.178301 11.320474 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368275 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965326 2.520204 1.502949 2.479451 17 C 7.199327 4.781323 4.814833 3.912039 4.671488 18 C 6.650004 4.379671 4.270402 3.668769 4.344785 19 C 10.339987 8.969258 8.934646 8.918503 9.256078 20 C 7.357537 5.361034 5.284902 4.931626 5.474778 21 C 8.350057 6.404424 6.529803 6.143836 6.764961 22 C 9.225837 7.485399 7.597320 7.341610 7.879003 23 C 9.221965 7.678019 7.633453 7.540952 7.927168 24 C 8.330881 6.832257 6.601536 6.595637 6.864934 25 C 7.356099 5.632151 5.345019 5.233721 5.555893 26 C 3.298953 2.513351 1.523503 2.534425 2.996704 27 C 3.692844 3.577505 2.531400 3.620877 3.664961 28 C 4.364697 4.718063 3.806380 4.768734 4.660624 29 C 4.694486 5.077069 4.349244 5.121834 5.100185 30 C 4.385035 4.390930 3.847890 4.419906 4.641341 31 C 3.694949 3.108596 2.562016 3.122310 3.617981 32 H 3.127292 4.449468 5.211947 6.614537 7.613450 33 H 1.081274 2.862499 3.565361 4.867867 5.896549 34 H 4.319606 2.641005 1.922197 2.495932 3.092948 35 H 4.923272 2.742589 2.168246 1.093959 2.155181 36 H 8.120566 5.739828 5.874178 4.948420 5.670947 37 H 8.597340 6.555516 6.819627 6.309423 7.043486 38 H 10.066366 8.347903 8.559986 8.273919 8.859050 39 H 8.575966 7.290252 6.944077 7.072388 7.207166 40 H 6.800453 5.141229 4.625501 4.606917 4.781937 41 H 3.958447 3.814231 2.720998 3.861317 3.816823 42 H 5.527210 6.124727 5.433032 6.173280 6.065528 43 H 5.046055 5.072062 4.696866 5.094052 5.354545 44 H 2.737168 1.091734 2.187178 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037629 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028171 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429535 2.800006 24 C 5.539161 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760968 2.484480 3.718941 1.401057 26 C 3.860924 6.241458 5.756235 10.303386 6.767302 27 C 4.871779 7.237145 6.558569 10.544726 7.379526 28 C 6.126220 8.528824 7.910998 11.881644 8.759515 29 C 6.573416 8.982525 8.552615 12.926349 9.551940 30 C 5.866609 8.207760 7.960502 12.739918 9.094976 31 C 4.524249 6.845512 6.606873 11.496173 7.764936 32 H 6.725862 7.877745 6.987793 8.813938 7.070885 33 H 5.727967 7.630220 7.210913 11.262511 8.065101 34 H 2.456058 4.205527 3.190601 7.111627 3.797165 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490890 1.080444 2.213721 6.603313 2.937508 37 H 4.826294 2.740800 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647976 2.671216 3.407150 39 H 6.181639 5.880390 4.631825 2.673887 3.406765 40 H 3.774269 4.029578 2.682802 4.594298 2.149950 41 H 4.890214 7.137727 6.282736 9.783460 6.917242 42 H 7.638276 10.049652 9.629616 13.945272 10.622946 43 H 6.510044 8.764539 8.659185 13.630698 9.868274 44 H 3.390487 5.145709 5.013304 9.889691 6.133425 45 H 2.544601 3.911669 3.527763 8.134134 4.477006 46 H 2.764363 4.799044 4.188169 8.566987 5.082380 47 H 2.690587 4.481867 4.391373 9.420254 5.574253 48 H 3.434103 5.704701 5.401275 10.236055 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038609 9.082126 9.040801 7.933317 6.720636 27 C 8.709898 9.620533 9.380319 8.159959 7.072462 28 C 10.092789 11.004236 10.740705 9.499029 8.435221 29 C 10.848359 11.859516 11.722817 10.536128 9.391040 30 C 10.325780 11.436405 11.462139 10.369925 9.136568 31 C 8.970674 10.104620 10.190676 9.150097 7.885561 32 H 7.840361 8.285850 8.018252 7.258103 6.753678 33 H 9.088096 10.046865 10.095823 9.184204 8.130588 34 H 5.124172 6.015108 5.859969 4.742174 3.554195 35 H 6.800230 8.070056 8.399887 7.542157 6.167021 36 H 2.929705 4.249390 5.271432 5.282840 4.286894 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265338 9.061317 8.689748 7.417593 6.431385 42 H 11.926132 12.926467 12.761286 11.554236 10.430773 43 H 11.052194 12.215071 12.324288 11.278336 10.012386 44 H 7.098576 8.256955 8.569976 7.791010 6.554280 45 H 5.418201 6.521688 6.823474 6.103164 4.910155 46 H 6.438663 7.423651 7.301255 6.143076 4.914306 47 H 6.771785 7.924891 8.077518 7.111255 5.801536 48 H 7.828309 8.929715 8.929472 7.816231 6.535096 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645101 6.483823 7.257132 7.265025 33 H 3.118531 3.594315 4.004598 4.031075 3.601444 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295131 8.312990 9.599299 10.021861 9.202092 37 H 8.338149 9.150201 10.519405 11.160762 10.513859 38 H 10.060641 10.644275 12.029942 12.855637 12.386498 39 H 8.159261 8.201706 9.487543 10.617608 10.592927 40 H 5.900318 6.136293 7.476969 8.482150 8.319576 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907407 4.962242 4.031718 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320374 3.653665 4.738856 5.444902 5.226985 47 H 4.006635 4.726721 5.642014 5.964143 5.410571 48 H 2.663787 3.188632 3.929214 4.240283 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514547 0.000000 33 H 3.113092 4.158738 0.000000 34 H 4.433457 4.937908 4.899508 0.000000 35 H 2.823116 7.116702 4.801459 3.496261 0.000000 36 H 7.842292 8.677265 8.559020 5.246698 5.201356 37 H 9.136180 8.297909 9.273532 5.652438 6.812390 38 H 11.039095 9.039986 10.892961 7.038727 8.940030 39 H 9.449511 7.313805 9.450613 5.027400 8.081428 40 H 7.127280 6.394559 7.532476 2.767086 5.623231 41 H 3.368335 5.285892 4.134748 3.165038 4.518034 42 H 3.389608 8.044774 4.798039 6.928784 6.055454 43 H 2.134963 8.059018 4.132744 6.554556 4.565499 44 H 2.791907 5.150434 2.706500 3.631942 2.574911 45 H 4.098061 4.579260 3.799997 2.544908 3.017897 46 H 4.248058 7.374727 6.209539 2.666760 3.061480 47 H 4.429976 8.567312 6.828813 3.905827 2.517679 48 H 3.069201 7.874700 5.717747 3.760580 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310155 0.000000 38 H 4.711475 2.459583 0.000000 39 H 6.297345 4.956762 4.300709 0.000000 40 H 4.757468 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816725 10.106713 7.357327 5.450492 42 H 11.084971 12.244107 13.927752 11.594657 9.501864 43 H 9.709108 11.156567 13.133680 11.554004 9.237514 44 H 6.037545 7.109361 9.066312 8.305700 6.107503 45 H 4.817817 5.517140 7.341661 6.676235 4.594661 46 H 5.810666 6.875696 8.450146 6.369329 4.032661 47 H 5.372538 6.960222 8.855906 7.529353 5.142456 48 H 6.701199 8.108443 9.920200 8.081979 5.695528 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961567 4.511424 0.000000 45 H 4.563516 7.189301 6.073256 1.774091 0.000000 46 H 3.492815 6.401559 6.062540 4.763051 4.394183 47 H 4.895077 6.879767 5.990999 4.921323 4.816771 48 H 3.550841 5.138574 4.553021 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437162644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2602 449. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000089 -0.000001129 -0.000000896 2 9 -0.000000011 -0.000000358 -0.000000254 3 9 0.000001067 0.000001375 0.000000573 4 8 0.000000253 0.000000344 0.000000133 5 7 -0.000000660 0.000000506 0.000000389 6 7 -0.000000729 0.000000282 0.000000861 7 7 -0.000001210 0.000000827 0.000001015 8 7 0.000000104 -0.000000432 -0.000000262 9 7 -0.000000173 0.000000084 0.000000236 10 6 -0.000001052 0.000000778 0.000001157 11 6 -0.000000750 0.000000571 0.000000764 12 6 -0.000000587 -0.000000178 0.000000173 13 6 0.000000145 0.000000156 -0.000000018 14 6 0.000000281 -0.000000403 -0.000000397 15 6 0.000000934 -0.000000207 -0.000000594 16 6 0.000000027 -0.000000524 -0.000000581 17 6 -0.000000168 -0.000001120 -0.000000792 18 6 -0.000000073 -0.000000706 -0.000000413 19 6 -0.000000325 -0.000000018 0.000000044 20 6 -0.000000110 -0.000000516 -0.000000361 21 6 -0.000000445 -0.000000740 -0.000000498 22 6 -0.000000400 -0.000000640 -0.000000252 23 6 -0.000000189 -0.000000170 -0.000000096 24 6 0.000000065 0.000000088 -0.000000020 25 6 0.000000108 -0.000000117 -0.000000067 26 6 0.000000306 0.000000312 0.000000092 27 6 0.000000584 0.000000749 0.000000301 28 6 0.000000729 0.000000946 0.000000470 29 6 0.000000667 0.000000768 0.000000251 30 6 0.000000395 0.000000307 0.000000063 31 6 0.000000190 0.000000095 0.000000045 32 1 -0.000001124 0.000000989 0.000001333 33 1 -0.000000690 0.000000400 0.000000776 34 1 0.000000179 0.000000199 0.000000082 35 1 0.000000176 -0.000000584 -0.000000540 36 1 -0.000000372 -0.000001422 -0.000000909 37 1 -0.000000666 -0.000001082 -0.000000556 38 1 -0.000000699 -0.000000813 -0.000000310 39 1 0.000000296 0.000000396 0.000000180 40 1 0.000000353 0.000000112 -0.000000074 41 1 0.000000661 0.000000919 0.000000395 42 1 0.000000815 0.000000931 0.000000345 43 1 0.000000311 0.000000130 -0.000000042 44 1 -0.000000592 -0.000000292 0.000000055 45 1 -0.000000624 -0.000000252 0.000000109 46 1 0.000001016 0.000000020 -0.000000477 47 1 0.000001026 -0.000000510 -0.000000889 48 1 0.000001051 -0.000000072 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001422 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 0.000000190 RMS 0.000000039 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.00D-11 DEPred=-2.35D-12 R=-4.26D+00 Trust test=-4.26D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.97764501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11005 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55026 0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 -0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D30 0.89635 0.00000 0.00000 0.00001 0.00001 0.89636 D31 3.01551 0.00000 0.00000 0.00001 0.00001 3.01551 D32 -1.15456 0.00000 0.00000 0.00001 0.00001 -1.15455 D33 3.02986 0.00000 0.00000 0.00001 0.00001 3.02986 D34 -1.13417 0.00000 0.00000 0.00001 0.00001 -1.13416 D35 0.97895 0.00000 0.00000 0.00001 0.00001 0.97896 D36 -1.16443 0.00000 0.00000 0.00001 0.00001 -1.16442 D37 0.95473 0.00000 0.00000 0.00001 0.00001 0.95474 D38 3.06785 0.00000 0.00000 0.00001 0.00001 3.06786 D39 -1.04156 -0.00000 0.00000 0.00000 0.00000 -1.04155 D40 1.08681 0.00000 0.00000 0.00000 0.00000 1.08682 D41 -3.13242 -0.00000 0.00000 0.00000 0.00000 -3.13241 D42 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D43 -1.02862 0.00000 0.00000 0.00000 0.00000 -1.02862 D44 1.03533 -0.00000 0.00000 0.00000 0.00000 1.03534 D45 1.02089 0.00000 0.00000 0.00000 0.00000 1.02089 D46 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D47 -1.06997 -0.00000 0.00000 0.00000 0.00000 -1.06997 D48 -0.02019 -0.00000 0.00000 -0.00000 -0.00000 -0.02020 D49 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D50 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 D51 -1.06029 0.00000 0.00000 -0.00000 -0.00000 -1.06029 D52 -2.11725 -0.00000 0.00000 -0.00000 -0.00000 -2.11725 D53 1.04342 -0.00000 0.00000 -0.00000 -0.00000 1.04342 D54 1.00218 -0.00000 0.00000 0.00000 0.00000 1.00219 D55 3.09864 0.00000 0.00000 0.00000 0.00000 3.09864 D56 -1.09101 -0.00000 0.00000 0.00000 0.00000 -1.09100 D57 -1.13589 0.00000 0.00000 0.00001 0.00001 -1.13588 D58 0.96057 0.00000 0.00000 0.00001 0.00001 0.96057 D59 3.05411 0.00000 0.00000 0.00001 0.00001 3.05411 D60 3.08133 -0.00000 0.00000 0.00000 0.00000 3.08133 D61 -1.10540 -0.00000 0.00000 0.00000 0.00000 -1.10540 D62 0.98814 -0.00000 0.00000 0.00000 0.00000 0.98814 D63 2.35881 -0.00000 0.00000 -0.00002 -0.00002 2.35878 D64 -0.80879 -0.00000 0.00000 -0.00002 -0.00002 -0.80881 D65 -1.77702 -0.00000 0.00000 -0.00002 -0.00002 -1.77704 D66 1.33857 -0.00000 0.00000 -0.00002 -0.00002 1.33856 D67 0.29799 -0.00000 0.00000 -0.00002 -0.00002 0.29797 D68 -2.86960 -0.00000 0.00000 -0.00002 -0.00002 -2.86962 D69 -0.01263 0.00000 0.00000 -0.00000 -0.00000 -0.01263 D70 -3.13739 0.00000 0.00000 0.00000 0.00000 -3.13739 D71 3.10206 -0.00000 0.00000 -0.00000 -0.00000 3.10205 D72 -0.02270 -0.00000 0.00000 -0.00000 -0.00000 -0.02270 D73 2.87209 -0.00000 0.00000 -0.00004 -0.00004 2.87205 D74 -0.27218 -0.00000 0.00000 -0.00004 -0.00004 -0.27222 D75 -0.28720 -0.00000 0.00000 -0.00004 -0.00004 -0.28724 D76 2.85172 -0.00000 0.00000 -0.00004 -0.00004 2.85168 D77 3.12732 -0.00000 0.00000 -0.00000 -0.00000 3.12732 D78 -0.03457 -0.00000 0.00000 -0.00000 -0.00000 -0.03457 D79 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D80 3.10967 -0.00000 0.00000 -0.00000 -0.00000 3.10967 D81 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D82 0.00395 -0.00000 0.00000 0.00000 0.00000 0.00395 D83 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D84 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D85 0.00627 -0.00000 0.00000 0.00000 0.00000 0.00627 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D90 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D93 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00526 0.00000 0.00000 -0.00000 -0.00000 -0.00526 D96 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.12425 0.00000 0.00000 -0.00000 -0.00000 -3.12425 D102 0.01265 0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.656392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972142 6.683887 2 9 0 -2.022717 10.800285 2.799959 3 9 0 2.363360 9.401675 -0.057875 4 8 0 1.083669 8.433646 4.451400 5 7 0 1.115803 11.188035 5.100697 6 7 0 2.092488 10.915202 5.989030 7 7 0 2.736815 12.567190 4.584379 8 7 0 -0.483743 7.382292 6.488684 9 7 0 3.757608 4.217038 11.984185 10 6 0 3.038568 11.766997 5.638111 11 6 0 1.518610 12.169523 4.271781 12 6 0 -0.113286 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170708 14 6 0 -1.348431 8.333690 4.370286 15 6 0 -1.349781 7.107166 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181500 7.280200 8.044547 18 6 0 -0.860941 7.037300 7.767576 19 6 0 2.977491 4.699681 11.271014 20 6 0 0.126034 6.446913 8.681544 21 6 0 -0.110911 6.377406 10.061343 22 6 0 0.818110 5.803917 10.912878 23 6 0 2.015368 5.291660 10.394972 24 6 0 2.267378 5.364772 9.019362 25 6 0 1.329201 5.937578 8.175651 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278448 9.746383 0.649447 29 6 0 0.303697 10.525245 0.045850 30 6 0 -0.815979 10.874532 0.793110 31 6 0 -0.919921 10.436968 2.102816 32 1 0 3.979978 11.816132 6.168287 33 1 0 0.898770 12.558106 3.475568 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212720 8.960732 4.132440 36 1 0 -2.731544 7.071926 8.950877 37 1 0 -1.022426 6.792058 10.479767 38 1 0 0.628984 5.756727 11.979931 39 1 0 3.195418 4.970053 8.619773 40 1 0 1.519397 5.989298 7.109472 41 1 0 1.954081 8.706425 2.404512 42 1 0 0.422939 10.848264 -0.982148 43 1 0 -1.610941 11.481368 0.373717 44 1 0 -0.936749 11.089834 4.817266 45 1 0 -0.268733 10.108206 6.135432 46 1 0 -0.459629 6.501013 3.633322 47 1 0 -2.235849 6.493275 3.632623 48 1 0 -1.352886 7.413211 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240032 4.786257 0.000000 5 N 5.428732 3.910761 5.599852 2.830067 0.000000 6 N 5.889404 5.207522 6.239327 3.088712 1.348142 7 N 7.615168 5.381381 5.631205 4.453848 2.190053 8 N 2.554263 5.259070 7.418985 2.777166 4.355311 9 N 9.345455 12.692569 13.184673 9.037289 10.146741 10 C 7.175852 5.882708 6.204427 4.042418 2.078711 11 C 6.595889 4.072109 5.207735 3.765397 1.346356 12 C 4.081851 3.015544 5.818298 2.420416 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840993 15 C 3.714439 3.809954 5.600358 2.946546 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248518 17 C 1.714133 6.318380 9.529201 4.990238 5.899969 18 C 2.541608 6.339322 8.787724 4.090027 5.314919 19 C 8.186564 11.574896 12.281272 8.002262 9.145351 20 C 3.981020 7.626403 9.492824 4.770565 6.023317 21 C 4.698408 8.714618 10.847433 6.093161 7.018190 22 C 6.072019 9.942507 11.648566 6.981167 7.928354 23 C 6.761970 10.214465 11.237230 6.787208 7.975325 24 C 6.292199 9.307561 9.934890 5.628981 7.112837 25 C 4.977260 7.986197 8.992242 4.490066 6.088365 26 C 5.254871 2.374472 3.622399 2.352800 3.023924 27 C 6.417185 3.623743 2.345918 2.641596 3.659002 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825727 3.615655 2.348484 4.938827 5.162391 30 C 6.908507 2.342898 3.605784 4.790581 4.731317 31 C 5.588270 1.354314 4.064524 3.680152 3.700751 32 H 7.951307 6.957724 6.870819 4.772580 3.120538 33 H 6.798855 3.475841 4.959163 4.242359 2.136643 34 H 4.129964 4.780562 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227510 10.608648 6.054373 6.824099 37 H 4.422724 8.720431 11.371700 6.593304 7.268496 38 H 6.770982 10.804670 12.696554 8.003213 8.778380 39 H 7.117951 9.751450 9.779221 5.816467 7.441236 40 H 4.918266 7.366415 7.982948 3.637313 5.587927 41 H 6.558436 4.511712 2.591184 2.240932 3.759056 42 H 8.859638 4.504206 2.590779 5.982507 6.131599 43 H 7.345500 2.553446 4.506269 5.759951 5.464935 44 H 4.159692 2.309263 6.124345 3.357273 2.074354 45 H 3.480434 3.831555 6.766399 2.732967 2.038050 46 H 4.210519 4.649890 5.477960 2.605012 5.157843 47 H 3.467496 4.391934 6.575051 3.931238 5.952275 48 H 4.608116 3.475542 4.880061 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393867 0.000000 9 N 9.142205 11.203758 7.629444 0.000000 10 C 1.320517 1.357098 5.688214 9.888961 0.000000 11 C 2.202635 1.319046 5.642841 11.302049 2.083065 12 C 2.424727 3.598270 3.370555 10.047380 3.463700 13 C 3.299930 4.399372 2.972981 10.018960 4.284464 14 C 4.596135 5.887070 2.477995 10.049374 5.713207 15 C 5.726449 6.913522 3.170737 10.356372 6.764268 16 C 4.676547 6.406695 1.303203 8.889420 5.947622 17 C 5.975397 8.007175 2.305106 7.757364 7.291872 18 C 5.188844 7.325045 1.377267 6.860369 6.489286 19 C 8.204590 10.327958 6.484383 1.161955 9.037714 20 C 5.575140 7.814136 2.460772 5.391484 6.785914 21 C 6.483078 8.741859 3.729972 4.830108 7.650613 22 C 7.210656 9.459027 4.874380 3.508066 8.265103 23 C 7.144404 9.338994 5.086785 2.591488 8.099670 24 C 6.326198 8.471379 4.247750 3.511161 7.281214 25 C 5.490052 7.670096 2.867023 4.833461 6.583553 26 C 4.052577 4.377408 4.430649 11.359818 4.677857 27 C 4.432763 4.465468 5.192093 11.536378 4.800250 28 C 5.526295 5.056429 6.541477 12.852866 5.662832 29 C 6.218780 5.539661 7.211679 13.937245 6.347822 30 C 5.954696 5.464536 6.689221 13.801452 6.255243 31 C 4.940240 4.905886 5.362567 12.578086 5.471464 32 H 2.099149 2.149024 6.299714 9.571852 1.081551 33 H 3.231344 2.146615 6.146484 12.253283 3.143435 34 H 3.187578 4.945551 1.946080 8.173042 4.307444 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842119 8.897594 3.348333 7.711059 8.143237 37 H 6.846147 9.068607 4.070295 5.634068 8.042594 38 H 8.040063 10.272271 5.833902 3.486968 9.063560 39 H 6.594093 8.614592 4.888421 3.493188 7.423836 40 H 5.084128 7.150305 2.517614 5.649187 6.152608 41 H 4.212674 4.502221 4.937284 10.732076 4.582507 42 H 7.168626 6.268569 8.285431 14.940515 7.177285 43 H 6.750383 6.149119 7.447538 14.710363 7.029464 44 H 3.252660 3.966345 4.092031 10.983489 4.115274 45 H 2.499608 4.181590 2.757104 9.226331 3.733251 46 H 5.616736 6.922447 2.988365 9.630085 6.632281 47 H 6.621223 7.907317 3.466600 10.528598 7.723574 48 H 6.082927 6.931980 4.178293 11.320457 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199310 4.781305 4.814826 3.912039 4.671496 18 C 6.650005 4.379665 4.270400 3.668768 4.344784 19 C 10.340026 8.969272 8.934652 8.918502 9.256064 20 C 7.357550 5.361035 5.284903 4.931625 5.474772 21 C 8.350029 6.404395 6.529786 6.143829 6.764961 22 C 9.225824 7.485380 7.597308 7.341605 7.879000 23 C 9.221998 7.678029 7.633458 7.540951 7.927155 24 C 8.330956 6.832297 6.601559 6.595640 6.864913 25 C 7.356169 5.632192 5.345043 5.233725 5.555873 26 C 3.298952 2.513350 1.523503 2.534425 2.996706 27 C 3.692848 3.577504 2.531399 3.620878 3.664963 28 C 4.364697 4.718062 3.806380 4.768735 4.660627 29 C 4.694481 5.077069 4.349244 5.121834 5.100189 30 C 4.385026 4.390930 3.847890 4.419905 4.641344 31 C 3.694941 3.108595 2.562015 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867866 5.896553 34 H 4.319621 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120545 5.739808 5.874171 4.948421 5.670957 37 H 8.597272 6.555457 6.819593 6.309412 7.043492 38 H 10.066328 8.347868 8.559965 8.273912 8.859051 39 H 8.576076 7.290313 6.944113 7.072394 7.207139 40 H 6.800564 5.141300 4.625547 4.606925 4.781906 41 H 3.958456 3.814230 2.720999 3.861318 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065531 43 H 5.046043 5.072062 4.696866 5.094051 5.354548 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177099 2.725875 4.169097 46 H 6.037637 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539162 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718941 1.401057 26 C 3.860923 6.241452 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544733 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573415 8.982521 8.552614 12.926355 9.551940 30 C 5.866607 8.207753 7.960499 12.739924 9.094976 31 C 4.524246 6.845504 6.606870 11.496179 7.764935 32 H 6.725870 7.877743 6.987808 8.814005 7.070916 33 H 5.727962 7.630199 7.210910 11.262545 8.065110 34 H 2.456058 4.205524 3.190601 7.111633 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826287 2.740808 2.728040 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282737 9.783467 6.917245 42 H 7.638274 10.049648 9.629615 13.945279 10.622947 43 H 6.510041 8.764531 8.659181 13.630704 9.868273 44 H 3.390477 5.145683 5.013293 9.889701 6.133422 45 H 2.544600 3.911651 3.527757 8.134145 4.477007 46 H 2.764362 4.799050 4.188163 8.566967 5.082369 47 H 2.690591 4.481884 4.391375 9.420240 5.574249 48 H 3.434104 5.704709 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038592 9.082114 9.040806 7.933338 6.720658 27 C 8.709883 9.620522 9.380324 8.159981 7.072485 28 C 10.092775 11.004224 10.740710 9.499051 8.435242 29 C 10.848344 11.859505 11.722822 10.536149 9.391060 30 C 10.325764 11.436393 11.462143 10.369945 9.136587 31 C 8.970657 10.104608 10.190680 9.150117 7.885580 32 H 7.840344 8.285849 8.018310 7.258214 6.753779 33 H 9.088066 10.046849 10.095850 9.184269 8.130649 34 H 5.124157 6.015097 5.859973 4.742197 3.554222 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929712 4.249393 5.271426 5.282829 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061307 8.689754 7.417617 6.431410 42 H 11.926117 12.926455 12.761291 11.554257 10.430793 43 H 11.052177 12.215059 12.324292 11.278355 10.012404 44 H 7.098544 8.256932 8.569983 7.791044 6.554313 45 H 5.418168 6.521666 6.823482 6.103202 4.910196 46 H 6.438659 7.423644 7.301237 6.143048 4.914278 47 H 6.771797 7.924897 8.077506 7.111226 5.801508 48 H 7.828307 8.929709 8.929459 7.816211 6.535077 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654287 5.645088 6.483804 7.257111 7.265008 33 H 3.118537 3.594329 4.004610 4.031079 3.601439 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295125 8.312988 9.599296 10.021856 9.202085 37 H 8.338117 9.150171 10.519375 11.160731 10.513826 38 H 10.060620 10.644255 12.029922 12.855616 12.386476 39 H 8.159297 8.201744 9.487581 10.617643 10.592961 40 H 5.900359 6.136336 7.477009 8.482187 8.319610 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320381 3.653673 4.738866 5.444912 5.226993 47 H 4.006635 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188630 3.929213 4.240285 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937923 4.899523 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842284 8.677259 8.558994 5.246695 5.201356 37 H 9.136147 8.297844 9.273463 5.652409 6.812379 38 H 11.039074 9.039953 10.892921 7.038709 8.940025 39 H 9.449544 7.313967 9.450713 5.027437 8.081437 40 H 7.127316 6.394707 7.532574 2.767143 5.623241 41 H 3.368335 5.285881 4.134765 3.165038 4.518034 42 H 3.389609 8.044751 4.798042 6.928784 6.055451 43 H 2.134963 8.059000 4.132734 6.554556 4.565495 44 H 2.791909 5.150434 2.706494 3.631943 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017906 46 H 4.248065 7.374731 6.209550 2.666752 3.061480 47 H 4.429975 8.567316 6.828812 3.905823 2.517676 48 H 3.069205 7.874693 5.717749 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310177 0.000000 38 H 4.711482 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816697 10.106693 7.357368 5.450540 42 H 11.084967 12.244076 13.927731 11.594692 9.501899 43 H 9.709100 11.156533 13.133659 11.554036 9.237546 44 H 6.037517 7.109299 9.066273 8.305755 6.107563 45 H 4.817796 5.517077 7.341623 6.676294 4.594732 46 H 5.810674 6.875700 8.450143 6.369293 4.032619 47 H 5.372558 6.960248 8.855921 7.529312 5.142407 48 H 6.701209 8.108446 9.920198 8.081953 5.695500 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401569 6.062548 4.763050 4.394182 47 H 4.895079 6.879767 5.990997 4.921320 4.816775 48 H 3.550836 5.138576 4.553026 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435391756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000016 0.000012 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1714. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1714. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3133 1504. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000197 -0.000001200 -0.000000812 2 9 -0.000000120 -0.000000275 -0.000000201 3 9 0.000000966 0.000001391 0.000000646 4 8 0.000000259 0.000000405 0.000000239 5 7 -0.000000694 -0.000000040 0.000000813 6 7 -0.000001043 0.000000755 0.000000585 7 7 -0.000000764 0.000000935 0.000001238 8 7 0.000000070 -0.000000332 -0.000000445 9 7 -0.000000300 0.000000066 0.000000212 10 6 -0.000000901 0.000000656 0.000001059 11 6 -0.000000984 0.000000439 0.000000780 12 6 -0.000000346 0.000000107 0.000000156 13 6 0.000000037 -0.000000130 0.000000044 14 6 0.000000384 -0.000000235 -0.000000452 15 6 0.000000809 -0.000000265 -0.000000606 16 6 0.000000216 -0.000000675 -0.000000394 17 6 -0.000000267 -0.000001103 -0.000000736 18 6 -0.000000113 -0.000000661 -0.000000603 19 6 -0.000000403 0.000000232 -0.000000220 20 6 -0.000000169 -0.000000501 -0.000000387 21 6 -0.000000389 -0.000000874 -0.000000178 22 6 -0.000000358 -0.000000689 -0.000000359 23 6 -0.000000087 -0.000000315 0.000000082 24 6 0.000000119 0.000000045 0.000000283 25 6 0.000000263 -0.000000077 -0.000000181 26 6 0.000000311 0.000000291 0.000000059 27 6 0.000000573 0.000000732 0.000000334 28 6 0.000000829 0.000000978 0.000000253 29 6 0.000000679 0.000000721 0.000000316 30 6 0.000000377 0.000000326 0.000000071 31 6 0.000000261 0.000000093 -0.000000153 32 1 -0.000001146 0.000000994 0.000001309 33 1 -0.000000767 0.000000505 0.000000628 34 1 0.000000203 0.000000209 0.000000036 35 1 0.000000202 -0.000000555 -0.000000523 36 1 -0.000000426 -0.000001377 -0.000000925 37 1 -0.000000674 -0.000001149 -0.000000572 38 1 -0.000000734 -0.000000839 -0.000000402 39 1 0.000000283 0.000000472 0.000000153 40 1 0.000000386 0.000000141 -0.000000070 41 1 0.000000652 0.000000908 0.000000420 42 1 0.000000822 0.000000934 0.000000349 43 1 0.000000311 0.000000140 -0.000000037 44 1 -0.000000640 -0.000000304 0.000000088 45 1 -0.000000642 -0.000000311 0.000000005 46 1 0.000001058 0.000000025 -0.000000458 47 1 0.000001052 -0.000000511 -0.000000886 48 1 0.000001042 -0.000000081 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 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 0.000000428 RMS 0.000000068 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= -2.91D-11 DEPred=-1.66D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-9.18194209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92767 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 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0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.891457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961308 7.972112 6.683881 2 9 0 -2.022711 10.800310 2.799965 3 9 0 2.363333 9.401640 -0.057891 4 8 0 1.083657 8.433636 4.451393 5 7 0 1.115829 11.188015 5.100700 6 7 0 2.092500 10.915171 5.989044 7 7 0 2.736876 12.567130 4.584382 8 7 0 -0.483749 7.382311 6.488690 9 7 0 3.757633 4.217100 11.984193 10 6 0 3.038603 11.766940 5.638124 11 6 0 1.518664 12.169486 4.271777 12 6 0 -0.113274 10.433300 5.104929 13 6 0 -0.057450 9.194438 4.170706 14 6 0 -1.348445 8.333706 4.370291 15 6 0 -1.349818 7.107185 3.450946 16 6 0 -1.467946 7.888975 5.800951 17 6 0 -2.181516 7.280169 8.044538 18 6 0 -0.860951 7.037295 7.767576 19 6 0 2.977513 4.699733 11.271018 20 6 0 0.126031 6.446920 8.681544 21 6 0 -0.110958 6.377319 10.061332 22 6 0 0.818071 5.803844 10.912867 23 6 0 2.015381 5.291696 10.394976 24 6 0 2.267434 5.364901 9.019379 25 6 0 1.329249 5.937691 8.175667 26 6 0 0.054288 9.652224 2.721910 27 6 0 1.172029 9.309939 1.960949 28 6 0 1.278429 9.746363 0.649437 29 6 0 0.303686 10.525237 0.045844 30 6 0 -0.815982 10.874539 0.793110 31 6 0 -0.919923 10.436978 2.102817 32 1 0 3.980008 11.816061 6.168309 33 1 0 0.898840 12.558075 3.475555 34 1 0 0.937427 8.020061 5.322182 35 1 0 -2.212727 8.960760 4.132455 36 1 0 -2.731566 7.071882 8.950862 37 1 0 -1.022516 6.791882 10.479749 38 1 0 0.628909 5.756581 11.979910 39 1 0 3.195514 4.970267 8.619799 40 1 0 1.519480 5.989481 7.109497 41 1 0 1.954057 8.706399 2.404499 42 1 0 0.422926 10.848254 -0.982155 43 1 0 -1.610938 11.481387 0.373720 44 1 0 -0.936725 11.089851 4.817262 45 1 0 -0.268730 10.108210 6.135429 46 1 0 -0.459668 6.501025 3.633308 47 1 0 -2.235888 6.493300 3.632634 48 1 0 -1.352936 7.413233 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895352 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643140 4.240033 4.786256 0.000000 5 N 5.428769 3.910770 5.599863 2.830059 0.000000 6 N 5.889428 5.207531 6.239356 3.088714 1.348142 7 N 7.615207 5.381399 5.631213 4.453828 2.190054 8 N 2.554263 5.259070 7.418982 2.777161 4.355290 9 N 9.345458 12.692559 13.184662 9.037278 10.146687 10 C 7.175880 5.882722 6.204452 4.042408 2.078711 11 C 6.595933 4.072126 5.207732 3.765378 1.346356 12 C 4.081891 3.015544 5.818300 2.420415 1.442326 13 C 4.030201 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000782 5.875932 2.435505 3.840992 15 C 3.714413 3.809952 5.600353 2.946552 5.045222 16 C 1.736838 4.217767 7.161906 2.937455 4.248518 17 C 1.714132 6.318399 9.529201 4.990244 5.899994 18 C 2.541609 6.339332 8.787722 4.090029 5.314918 19 C 8.186567 11.574888 12.281260 8.002250 9.145299 20 C 3.981021 7.626406 9.492820 4.770563 6.023299 21 C 4.698408 8.714649 10.847457 6.093190 7.018238 22 C 6.072019 9.942530 11.648584 6.981188 7.928382 23 C 6.761974 10.214461 11.237221 6.787199 7.975282 24 C 6.292205 9.307531 9.934852 5.628939 7.112728 25 C 4.977265 7.986167 8.992205 4.490019 6.088257 26 C 5.254884 2.374472 3.622399 2.352801 3.023932 27 C 6.417191 3.623743 2.345918 2.641596 3.659011 28 C 7.585371 4.078370 1.340210 4.026917 4.681724 29 C 7.825737 3.615655 2.348484 4.938827 5.162404 30 C 6.908523 2.342898 3.605784 4.790582 4.731330 31 C 5.588288 1.354314 4.064524 3.680152 3.700762 32 H 7.951329 6.957739 6.870854 4.772572 3.120538 33 H 6.798908 3.475862 4.959140 4.242336 2.136643 34 H 4.129970 4.780563 5.734732 0.975039 3.180693 35 H 2.836823 2.279382 6.220427 3.353466 4.120369 36 H 2.449980 7.227530 10.608648 6.054380 6.824129 37 H 4.422722 8.720491 11.371749 6.593360 7.268609 38 H 6.770980 10.804707 12.696588 8.003249 8.778446 39 H 7.117957 9.751397 9.779157 5.816397 7.441071 40 H 4.918275 7.366360 7.982880 3.637218 5.587751 41 H 6.558437 4.511712 2.591184 2.240931 3.759061 42 H 8.859646 4.504206 2.590779 5.982507 6.131613 43 H 7.345518 2.553446 4.506269 5.759952 5.464948 44 H 4.159747 2.309261 6.124342 3.357273 2.074355 45 H 3.480472 3.831549 6.766403 2.732970 2.038050 46 H 4.210498 4.649884 5.477942 2.605015 5.157839 47 H 3.467452 4.391938 6.575048 3.931240 5.952274 48 H 4.608092 3.475534 4.880064 3.343442 5.256164 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400887 6.393838 0.000000 9 N 9.142135 11.203666 7.629445 0.000000 10 C 1.320518 1.357098 5.688181 9.888866 0.000000 11 C 2.202635 1.319046 5.642819 11.301981 2.083066 12 C 2.424726 3.598270 3.370547 10.047355 3.463701 13 C 3.299934 4.399368 2.972976 10.018948 4.284464 14 C 4.596131 5.887066 2.477996 10.049377 5.713203 15 C 5.726452 6.913518 3.170750 10.356396 6.764267 16 C 4.676539 6.406692 1.303202 8.889421 5.947614 17 C 5.975409 8.007198 2.305105 7.757368 7.291885 18 C 5.188831 7.325035 1.377267 6.860370 6.489270 19 C 8.204521 10.327872 6.484383 1.161955 9.037624 20 C 5.575108 7.814104 2.460772 5.391485 6.785875 21 C 6.483121 8.741904 3.729980 4.830107 7.650655 22 C 7.210677 9.459047 4.874386 3.508065 8.265119 23 C 7.144344 9.338923 5.086786 2.591487 8.099593 24 C 6.326060 8.471226 4.247745 3.511162 7.281050 25 C 5.489916 7.669954 2.867015 4.833462 6.583400 26 C 4.052593 4.377414 4.430646 11.359807 4.677870 27 C 4.432785 4.465472 5.192089 11.536367 4.800268 28 C 5.526322 5.056440 6.541475 12.852855 5.662857 29 C 6.218805 5.539681 7.211678 13.937234 6.347850 30 C 5.954717 5.464559 6.689220 13.801441 6.255267 31 C 4.940255 4.905903 5.362567 12.578076 5.471483 32 H 2.099149 2.149025 6.299676 9.571738 1.081551 33 H 3.231344 2.146615 6.146468 12.253223 3.143435 34 H 3.187563 4.945523 1.946075 8.173032 4.307419 35 H 5.079530 6.140742 3.321552 10.945194 6.141511 36 H 6.842137 8.897626 3.348333 7.711068 8.143258 37 H 6.846259 9.068730 4.070311 5.634064 8.042712 38 H 8.040126 10.272339 5.833910 3.486966 9.063625 39 H 6.593891 8.614364 4.888411 3.493190 7.423596 40 H 5.083915 7.150085 2.517599 5.649187 6.152374 41 H 4.212696 4.502215 4.937279 10.732064 4.582519 42 H 7.168652 6.268591 8.285430 14.940503 7.177315 43 H 6.750401 6.149146 7.447539 14.710353 7.029489 44 H 3.252659 3.966349 4.092030 10.983469 4.115276 45 H 2.499604 4.181591 2.757091 9.226311 3.733250 46 H 5.616738 6.922432 2.988386 9.630120 6.632274 47 H 6.621220 7.907314 3.466611 10.528624 7.723570 48 H 6.082940 6.931984 4.178306 11.320486 6.979505 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368273 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876125 3.915066 2.558299 1.532824 0.000000 16 C 5.438841 2.965329 2.520205 1.502949 2.479450 17 C 7.199339 4.781336 4.814838 3.912038 4.671481 18 C 6.650004 4.379676 4.270404 3.668770 4.344786 19 C 10.339963 8.969248 8.934641 8.918504 9.256087 20 C 7.357529 5.361033 5.284902 4.931627 5.474782 21 C 8.350079 6.404446 6.529816 6.143840 6.764960 22 C 9.225850 7.485414 7.597329 7.341614 7.879004 23 C 9.221946 7.678012 7.633450 7.540953 7.927176 24 C 8.330832 6.832230 6.601521 6.595635 6.864948 25 C 7.356052 5.632123 5.345002 5.233719 5.555907 26 C 3.298953 2.513352 1.523504 2.534425 2.996703 27 C 3.692843 3.577506 2.531400 3.620876 3.664959 28 C 4.364698 4.718064 3.806380 4.768734 4.660622 29 C 4.694490 5.077070 4.349244 5.121834 5.100183 30 C 4.385041 4.390930 3.847891 4.419906 4.641339 31 C 3.694953 3.108596 2.562016 3.122310 3.617980 32 H 3.127292 4.449468 5.211948 6.614535 7.613450 33 H 1.081274 2.862499 3.565358 4.867867 5.896547 34 H 4.319596 2.641003 1.922197 2.495933 3.092953 35 H 4.923273 2.742587 2.168245 1.093959 2.155181 36 H 8.120582 5.739842 5.874184 4.948420 5.670939 37 H 8.597391 6.555558 6.819652 6.309432 7.043480 38 H 10.066397 8.347929 8.560002 8.273924 8.859048 39 H 8.575890 7.290208 6.944050 7.072384 7.207185 40 H 6.800377 5.141178 4.625468 4.606912 4.781959 41 H 3.958443 3.814232 2.720998 3.861315 3.816821 42 H 5.527215 6.124727 5.433033 6.173280 6.065525 43 H 5.046062 5.072062 4.696867 5.094053 5.354544 44 H 2.737170 1.091734 2.187178 2.822345 4.230732 45 H 3.304064 1.091687 2.177098 2.725868 4.169094 46 H 6.037623 4.212890 2.775797 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238384 2.824823 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609418 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719890 3.028169 2.501874 3.717026 1.401721 22 C 5.975394 4.405039 3.772714 2.451637 2.423070 23 C 6.323329 5.205048 4.268915 1.429534 2.800006 24 C 5.539160 4.940822 3.761742 2.452863 2.422913 25 C 4.155849 3.760972 2.484480 3.718940 1.401057 26 C 3.860925 6.241462 5.756237 10.303382 6.767302 27 C 4.871778 7.237147 6.558569 10.544722 7.379525 28 C 6.126220 8.528826 7.910998 11.881639 8.759515 29 C 6.573417 8.982528 8.552617 12.926344 9.551940 30 C 5.866611 8.207764 7.960505 12.739913 9.094977 31 C 4.524251 6.845518 6.606876 11.496169 7.764936 32 H 6.725858 7.877750 6.987785 8.813896 7.070868 33 H 5.727970 7.630236 7.210916 11.262489 8.065096 34 H 2.456059 4.205529 3.190602 7.111623 3.797164 35 H 2.118325 4.257905 4.329101 9.800715 5.699420 36 H 3.490890 1.080445 2.213722 6.603316 2.937510 37 H 4.826300 2.740795 2.728042 4.582950 2.161411 38 H 6.864652 5.070204 4.647976 2.671216 3.407150 39 H 6.181636 5.880394 4.631825 2.673887 3.406765 40 H 3.774266 4.029584 2.682803 4.594297 2.149950 41 H 4.890212 7.137727 6.282735 9.783455 6.917241 42 H 7.638276 10.049654 9.629618 13.945267 10.622946 43 H 6.510047 8.764545 8.659187 13.630694 9.868275 44 H 3.390494 5.145726 5.013312 9.889683 6.133427 45 H 2.544602 3.911683 3.527767 8.134125 4.477006 46 H 2.764364 4.799040 4.188172 8.567000 5.082388 47 H 2.690584 4.481855 4.391370 9.420263 5.574255 48 H 3.434103 5.704695 5.401276 10.236064 6.523416 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787006 2.424587 1.400413 0.000000 25 C 2.413131 2.787738 2.411104 1.385688 0.000000 26 C 8.038621 9.082135 9.040798 7.933302 6.720621 27 C 8.709909 9.620542 9.380316 8.159943 7.072446 28 C 10.092801 11.004244 10.740702 9.499014 8.435206 29 C 10.848371 11.859525 11.722814 10.536114 9.391026 30 C 10.325792 11.436414 11.462137 10.369912 9.136555 31 C 8.970686 10.104629 10.190674 9.150084 7.885547 32 H 7.840379 8.285858 8.018217 7.258029 6.753610 33 H 9.088118 10.046879 10.095806 9.184160 8.130547 34 H 5.124184 6.015117 5.859966 4.742158 3.554176 35 H 6.800234 8.070058 8.399886 7.542153 6.167017 36 H 2.929701 4.249388 5.271435 5.282847 4.286902 37 H 1.085299 2.133441 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406306 3.872409 39 H 3.871766 3.406647 2.155755 1.084773 2.148514 40 H 3.394418 3.871958 3.395171 2.144104 1.084245 41 H 8.265349 9.061325 8.689745 7.417577 6.431368 42 H 11.926144 12.926475 12.761283 11.554222 10.430760 43 H 11.052206 12.215081 12.324286 11.278323 10.012374 44 H 7.098599 8.256971 8.569972 7.790986 6.554256 45 H 5.418224 6.521704 6.823467 6.103137 4.910126 46 H 6.438664 7.423656 7.301267 6.143096 4.914325 47 H 6.771775 7.924886 8.077525 7.111274 5.801556 48 H 7.828310 8.929718 8.929482 7.816245 6.535109 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654303 5.645110 6.483836 7.257145 7.265036 33 H 3.118528 3.594308 4.004593 4.031074 3.601447 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758101 4.036575 4.993673 5.047803 4.094469 36 H 7.295135 8.312992 9.599301 10.021864 9.202097 37 H 8.338173 9.150224 10.519427 11.160785 10.513882 38 H 10.060657 10.644291 12.029957 12.855652 12.386514 39 H 8.159236 8.201679 9.487518 10.617583 10.592904 40 H 5.900289 6.136263 7.476941 8.482124 8.319551 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907407 4.962241 4.031717 45 H 3.458956 4.487683 5.711457 6.130629 5.424676 46 H 3.320370 3.653658 4.738849 5.444895 5.226979 47 H 4.006635 4.726720 5.642013 5.964143 5.410571 48 H 2.663787 3.188634 3.929215 4.240282 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.514554 0.000000 33 H 3.113095 4.158739 0.000000 34 H 4.433457 4.937899 4.899499 0.000000 35 H 2.823118 7.116700 4.801463 3.496260 0.000000 36 H 7.842298 8.677273 8.559039 5.246701 5.201355 37 H 9.136205 8.297960 9.273582 5.652460 6.812398 38 H 11.039111 9.040016 10.892991 7.038741 8.940034 39 H 9.449487 7.313695 9.450545 5.027374 8.081421 40 H 7.127255 6.394456 7.532407 2.767045 5.623224 41 H 3.368335 5.285900 4.134738 3.165038 4.518034 42 H 3.389608 8.044788 4.798038 6.928784 6.055456 43 H 2.134963 8.059029 4.132750 6.554556 4.565501 44 H 2.791906 5.150434 2.706503 3.631941 2.574912 45 H 4.098060 4.579260 3.799998 2.544907 3.017891 46 H 4.248054 7.374725 6.209532 2.666766 3.061480 47 H 4.429977 8.567310 6.828813 3.905829 2.517680 48 H 3.069200 7.874705 5.717746 3.760587 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310139 0.000000 38 H 4.711469 2.459581 0.000000 39 H 6.297354 4.956761 4.300709 0.000000 40 H 4.757479 4.296998 4.956640 2.475661 0.000000 41 H 8.214717 8.816747 10.106728 7.357299 5.450459 42 H 11.084973 12.244129 13.927768 11.594633 9.501839 43 H 9.709114 11.156590 13.133696 11.553981 9.237491 44 H 6.037564 7.109406 9.066339 8.305661 6.107459 45 H 4.817833 5.517186 7.341689 6.676192 4.594609 46 H 5.810661 6.875693 8.450146 6.369355 4.032691 47 H 5.372523 6.960202 8.855894 7.529382 5.142491 48 H 6.701191 8.108440 9.920200 8.081997 5.695548 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961566 4.511422 0.000000 45 H 4.563518 7.189301 6.073255 1.774091 0.000000 46 H 3.492809 6.401552 6.062535 4.763051 4.394183 47 H 4.895075 6.879767 5.991000 4.921326 4.816769 48 H 3.550844 5.138572 4.553018 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312741 0.0724254 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437993539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000028 -0.000021 0.000028 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2432 612. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 0.000000011 -0.000001087 -0.000000931 2 9 0.000000061 -0.000000421 -0.000000285 3 9 0.000001142 0.000001362 0.000000519 4 8 0.000000263 0.000000288 0.000000034 5 7 -0.000000740 0.000000832 0.000000119 6 7 -0.000000475 -0.000000031 0.000000996 7 7 -0.000001418 0.000000737 0.000000879 8 7 0.000000135 -0.000000465 -0.000000219 9 7 -0.000000109 0.000000138 0.000000211 10 6 -0.000001211 0.000000913 0.000001214 11 6 -0.000000503 0.000000634 0.000000840 12 6 -0.000000743 -0.000000417 0.000000185 13 6 0.000000223 0.000000416 -0.000000053 14 6 0.000000191 -0.000000534 -0.000000363 15 6 0.000001050 -0.000000156 -0.000000576 16 6 -0.000000069 -0.000000442 -0.000000706 17 6 -0.000000189 -0.000001131 -0.000000806 18 6 -0.000000081 -0.000000710 -0.000000310 19 6 -0.000000280 -0.000000236 0.000000257 20 6 -0.000000081 -0.000000532 -0.000000293 21 6 -0.000000491 -0.000000661 -0.000000646 22 6 -0.000000398 -0.000000622 -0.000000204 23 6 -0.000000237 -0.000000065 -0.000000177 24 6 0.000000050 0.000000110 -0.000000174 25 6 0.000000048 -0.000000159 -0.000000035 26 6 0.000000303 0.000000312 0.000000146 27 6 0.000000601 0.000000758 0.000000267 28 6 0.000000650 0.000000922 0.000000631 29 6 0.000000660 0.000000801 0.000000199 30 6 0.000000415 0.000000293 0.000000044 31 6 0.000000134 0.000000108 0.000000203 32 1 -0.000001145 0.000000989 0.000001323 33 1 -0.000000680 0.000000348 0.000000826 34 1 0.000000153 0.000000194 0.000000122 35 1 0.000000144 -0.000000601 -0.000000558 36 1 -0.000000327 -0.000001458 -0.000000905 37 1 -0.000000663 -0.000001044 -0.000000560 38 1 -0.000000687 -0.000000797 -0.000000263 39 1 0.000000313 0.000000357 0.000000186 40 1 0.000000328 0.000000110 -0.000000105 41 1 0.000000676 0.000000923 0.000000379 42 1 0.000000808 0.000000930 0.000000345 43 1 0.000000310 0.000000126 -0.000000045 44 1 -0.000000561 -0.000000266 0.000000017 45 1 -0.000000614 -0.000000212 0.000000192 46 1 0.000000979 0.000000018 -0.000000492 47 1 0.000000997 -0.000000512 -0.000000889 48 1 0.000001057 -0.000000060 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000093 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= 6.18D-11 DEPred=-4.89D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.81746603D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41147 0.58853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 0.00000 -0.00000 2.60266 R15 2.19578 0.00000 -0.00000 0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 -0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.503577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972130 6.683885 2 9 0 -2.022714 10.800295 2.799962 3 9 0 2.363349 9.401660 -0.057882 4 8 0 1.083664 8.433641 4.451397 5 7 0 1.115814 11.188027 5.100697 6 7 0 2.092493 10.915190 5.989035 7 7 0 2.736840 12.567166 4.584379 8 7 0 -0.483745 7.382300 6.488687 9 7 0 3.757617 4.217063 11.984188 10 6 0 3.038583 11.766974 5.638115 11 6 0 1.518632 12.169508 4.271779 12 6 0 -0.113281 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348437 8.333697 4.370288 15 6 0 -1.349796 7.107174 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181507 7.280187 8.044544 18 6 0 -0.860945 7.037298 7.767576 19 6 0 2.977499 4.699702 11.271016 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110931 6.377370 10.061339 22 6 0 0.818093 5.803886 10.912873 23 6 0 2.015373 5.291675 10.394974 24 6 0 2.267401 5.364825 9.019369 25 6 0 1.329221 5.937624 8.175658 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172039 9.309949 1.960955 28 6 0 1.278440 9.746374 0.649443 29 6 0 0.303692 10.525241 0.045848 30 6 0 -0.815980 10.874535 0.793110 31 6 0 -0.919922 10.436972 2.102817 32 1 0 3.979991 11.816104 6.168294 33 1 0 0.898798 12.558094 3.475563 34 1 0 0.937434 8.020062 5.322183 35 1 0 -2.212723 8.960743 4.132446 36 1 0 -2.731553 7.071907 8.950871 37 1 0 -1.022464 6.791985 10.479760 38 1 0 0.628953 5.756666 11.979922 39 1 0 3.195458 4.970142 8.619784 40 1 0 1.519432 5.989374 7.109483 41 1 0 1.954071 8.706414 2.404507 42 1 0 0.422933 10.848260 -0.982151 43 1 0 -1.610939 11.481376 0.373718 44 1 0 -0.936739 11.089840 4.817265 45 1 0 -0.268731 10.108207 6.135431 46 1 0 -0.459645 6.501018 3.633316 47 1 0 -2.235865 6.493286 3.632627 48 1 0 -1.352906 7.413220 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895336 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428748 3.910764 5.599856 2.830064 0.000000 6 N 5.889415 5.207525 6.239338 3.088713 1.348142 7 N 7.615184 5.381387 5.631209 4.453841 2.190054 8 N 2.554263 5.259069 7.418984 2.777164 4.355302 9 N 9.345456 12.692565 13.184669 9.037284 10.146719 10 C 7.175864 5.882713 6.204437 4.042414 2.078711 11 C 6.595907 4.072115 5.207734 3.765390 1.346356 12 C 4.081867 3.015544 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840993 15 C 3.714428 3.809953 5.600356 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318388 9.529201 4.990241 5.899980 18 C 2.541609 6.339326 8.787723 4.090028 5.314919 19 C 8.186565 11.574892 12.281267 8.002257 9.145330 20 C 3.981020 7.626404 9.492822 4.770564 6.023310 21 C 4.698408 8.714630 10.847443 6.093173 7.018211 22 C 6.072019 9.942517 11.648574 6.981176 7.928367 23 C 6.761972 10.214463 11.237227 6.787204 7.975308 24 C 6.292202 9.307548 9.934875 5.628964 7.112793 25 C 4.977262 7.986185 8.992227 4.490046 6.088320 26 C 5.254877 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825731 3.615655 2.348484 4.938827 5.162396 30 C 6.908513 2.342898 3.605784 4.790581 4.731322 31 C 5.588277 1.354314 4.064524 3.680152 3.700755 32 H 7.951317 6.957729 6.870833 4.772577 3.120538 33 H 6.798877 3.475848 4.959154 4.242350 2.136643 34 H 4.129967 4.780562 5.734732 0.975039 3.180704 35 H 2.836822 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227518 10.608648 6.054376 6.824112 37 H 4.422723 8.720456 11.371721 6.593328 7.268543 38 H 6.770981 10.804685 12.696569 8.003228 8.778408 39 H 7.117953 9.751428 9.779195 5.816438 7.441168 40 H 4.918270 7.366392 7.982920 3.637273 5.587854 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345507 2.553446 4.506269 5.759951 5.464940 44 H 4.159714 2.309262 6.124344 3.357273 2.074354 45 H 3.480450 3.831553 6.766401 2.732968 2.038050 46 H 4.210510 4.649887 5.477953 2.605013 5.157841 47 H 3.467478 4.391935 6.575049 3.931239 5.952275 48 H 4.608106 3.475539 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400905 6.393855 0.000000 9 N 9.142177 11.203721 7.629444 0.000000 10 C 1.320518 1.357098 5.688201 9.888924 0.000000 11 C 2.202635 1.319046 5.642832 11.302022 2.083065 12 C 2.424727 3.598270 3.370552 10.047369 3.463700 13 C 3.299931 4.399370 2.972979 10.018955 4.284464 14 C 4.596134 5.887068 2.477995 10.049375 5.713206 15 C 5.726450 6.913521 3.170742 10.356381 6.764267 16 C 4.676544 6.406694 1.303203 8.889421 5.947620 17 C 5.975403 8.007185 2.305106 7.757366 7.291878 18 C 5.188839 7.325042 1.377267 6.860369 6.489280 19 C 8.204563 10.327924 6.484383 1.161955 9.037679 20 C 5.575128 7.814124 2.460772 5.391485 6.785899 21 C 6.483097 8.741879 3.729975 4.830108 7.650632 22 C 7.210666 9.459037 4.874382 3.508065 8.265112 23 C 7.144380 9.338966 5.086785 2.591488 8.099640 24 C 6.326142 8.471317 4.247748 3.511161 7.281148 25 C 5.489997 7.670038 2.867020 4.833461 6.583491 26 C 4.052583 4.377410 4.430648 11.359813 4.677862 27 C 4.432771 4.465469 5.192091 11.536374 4.800257 28 C 5.526305 5.056433 6.541476 12.852862 5.662842 29 C 6.218789 5.539669 7.211679 13.937241 6.347833 30 C 5.954704 5.464545 6.689221 13.801447 6.255252 31 C 4.940245 4.905892 5.362567 12.578081 5.471471 32 H 2.099149 2.149025 6.299699 9.571807 1.081551 33 H 3.231344 2.146615 6.146477 12.253259 3.143435 34 H 3.187572 4.945540 1.946078 8.173038 4.307434 35 H 5.079534 6.140740 3.321553 10.945196 6.141513 36 H 6.842128 8.897608 3.348333 7.711063 8.143247 37 H 6.846195 9.068659 4.070301 5.634066 8.042645 38 H 8.040091 10.272300 5.833905 3.486967 9.063589 39 H 6.594010 8.614499 4.888417 3.493188 7.423738 40 H 5.084040 7.150215 2.517608 5.649187 6.152512 41 H 4.212682 4.502219 4.937282 10.732071 4.582512 42 H 7.168636 6.268577 8.285431 14.940510 7.177296 43 H 6.750389 6.149129 7.447538 14.710359 7.029473 44 H 3.252660 3.966347 4.092030 10.983480 4.115275 45 H 2.499607 4.181590 2.757098 9.226322 3.733250 46 H 5.616737 6.922441 2.988374 9.630099 6.632278 47 H 6.621222 7.907316 3.466605 10.528609 7.723573 48 H 6.082932 6.931982 4.178298 11.320469 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199322 4.781318 4.814831 3.912039 4.671490 18 C 6.650005 4.379670 4.270402 3.668769 4.344785 19 C 10.340001 8.969262 8.934648 8.918502 9.256073 20 C 7.357542 5.361034 5.284903 4.931626 5.474776 21 C 8.350051 6.404416 6.529799 6.143834 6.764961 22 C 9.225835 7.485394 7.597317 7.341609 7.879002 23 C 9.221977 7.678022 7.633455 7.540952 7.927164 24 C 8.330905 6.832269 6.601543 6.595638 6.864928 25 C 7.356121 5.632163 5.345026 5.233722 5.555887 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620877 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660624 29 C 4.694484 5.077069 4.349244 5.121834 5.100186 30 C 4.385031 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211947 6.614539 7.613450 33 H 1.081274 2.862498 3.565363 4.867867 5.896550 34 H 4.319612 2.641005 1.922197 2.495932 3.092946 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120561 5.739822 5.874176 4.948420 5.670950 37 H 8.597322 6.555499 6.819618 6.309420 7.043487 38 H 10.066358 8.347893 8.559980 8.273917 8.859050 39 H 8.576000 7.290270 6.944087 7.072390 7.207158 40 H 6.800487 5.141249 4.625514 4.606920 4.781928 41 H 3.958451 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065529 43 H 5.046049 5.072062 4.696866 5.094051 5.354546 44 H 2.737167 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169096 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241456 5.756234 10.303388 6.767302 27 C 4.871779 7.237145 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982524 8.552615 12.926351 9.551940 30 C 5.866609 8.207758 7.960501 12.739919 9.094976 31 C 4.524248 6.845510 6.606872 11.496174 7.764935 32 H 6.725866 7.877747 6.987800 8.813962 7.070898 33 H 5.727965 7.630214 7.210913 11.262523 8.065104 34 H 2.456059 4.205526 3.190601 7.111629 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826292 2.740802 2.728041 4.582951 2.161410 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783462 6.917244 42 H 7.638275 10.049650 9.629616 13.945274 10.622946 43 H 6.510043 8.764536 8.659183 13.630699 9.868274 44 H 3.390484 5.145700 5.013300 9.889693 6.133424 45 H 2.544601 3.911665 3.527761 8.134136 4.477006 46 H 2.764363 4.799046 4.188167 8.566980 5.082377 47 H 2.690588 4.481872 4.391373 9.420249 5.574251 48 H 3.434103 5.704703 5.401274 10.236049 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038604 9.082123 9.040803 7.933323 6.720643 27 C 8.709894 9.620531 9.380321 8.159966 7.072469 28 C 10.092786 11.004233 10.740707 9.499036 8.435228 29 C 10.848355 11.859513 11.722819 10.536135 9.391046 30 C 10.325776 11.436402 11.462141 10.369931 9.136574 31 C 8.970669 10.104617 10.190677 9.150103 7.885567 32 H 7.840361 8.285855 8.018274 7.258140 6.753711 33 H 9.088088 10.046862 10.095833 9.184225 8.130607 34 H 5.124168 6.015105 5.859970 4.742181 3.554203 35 H 6.800229 8.070055 8.399887 7.542158 6.167023 36 H 2.929707 4.249391 5.271430 5.282837 4.286891 37 H 1.085299 2.133443 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155755 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061315 8.689751 7.417601 6.431393 42 H 11.926128 12.926464 12.761288 11.554243 10.430779 43 H 11.052189 12.215068 12.324289 11.278342 10.012391 44 H 7.098566 8.256948 8.569978 7.791020 6.554289 45 H 5.418192 6.521681 6.823476 6.103175 4.910167 46 H 6.438661 7.423649 7.301249 6.143068 4.914297 47 H 6.771788 7.924893 8.077514 7.111246 5.801528 48 H 7.828308 8.929713 8.929468 7.816225 6.535090 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645096 6.483817 7.257124 7.265018 33 H 3.118533 3.594321 4.004603 4.031077 3.601442 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295129 8.312989 9.599298 10.021859 9.202089 37 H 8.338140 9.150193 10.519397 11.160753 10.513849 38 H 10.060635 10.644270 12.029937 12.855631 12.386492 39 H 8.159272 8.201717 9.487555 10.617619 10.592937 40 H 5.900330 6.136306 7.476981 8.482161 8.319586 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320376 3.653667 4.738859 5.444905 5.226987 47 H 4.006635 4.726721 5.642013 5.964143 5.410570 48 H 2.663786 3.188631 3.929214 4.240284 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937914 4.899514 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842290 8.677267 8.559012 5.246698 5.201356 37 H 9.136171 8.297895 9.273512 5.652430 6.812387 38 H 11.039089 9.039982 10.892951 7.038722 8.940029 39 H 9.449521 7.313856 9.450644 5.027411 8.081430 40 H 7.127291 6.394605 7.532506 2.767102 5.623234 41 H 3.368335 5.285889 4.134755 3.165038 4.518034 42 H 3.389608 8.044765 4.798040 6.928784 6.055453 43 H 2.134963 8.059011 4.132740 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631942 2.574911 45 H 4.098062 4.579261 3.799996 2.544908 3.017900 46 H 4.248060 7.374729 6.209543 2.666758 3.061480 47 H 4.429976 8.567314 6.828812 3.905825 2.517678 48 H 3.069203 7.874698 5.717747 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310161 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297340 4.956761 4.300709 0.000000 40 H 4.757464 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816718 10.106708 7.357340 5.450507 42 H 11.084969 12.244098 13.927747 11.594668 9.501875 43 H 9.709106 11.156557 13.133674 11.554014 9.237523 44 H 6.037536 7.109343 9.066300 8.305716 6.107520 45 H 4.817812 5.517122 7.341650 6.676251 4.594681 46 H 5.810668 6.875697 8.450144 6.369319 4.032649 47 H 5.372544 6.960229 8.855909 7.529341 5.142442 48 H 6.701202 8.108443 9.920199 8.081971 5.695520 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492817 6.401562 6.062543 4.763050 4.394182 47 H 4.895078 6.879767 5.990998 4.921322 4.816773 48 H 3.550839 5.138574 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436531906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000016 0.000012 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1615 1401. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000123 -0.000001169 -0.000000815 2 9 -0.000000085 -0.000000319 -0.000000220 3 9 0.000001020 0.000001383 0.000000607 4 8 0.000000274 0.000000361 0.000000161 5 7 -0.000000753 0.000000148 0.000000649 6 7 -0.000000882 0.000000512 0.000000681 7 7 -0.000000844 0.000000799 0.000001239 8 7 0.000000126 -0.000000365 -0.000000424 9 7 -0.000000298 0.000000143 0.000000149 10 6 -0.000001008 0.000000854 0.000001012 11 6 -0.000000828 0.000000511 0.000000828 12 6 -0.000000425 -0.000000056 0.000000158 13 6 0.000000085 0.000000048 0.000000009 14 6 0.000000312 -0.000000346 -0.000000432 15 6 0.000000884 -0.000000210 -0.000000583 16 6 0.000000153 -0.000000614 -0.000000477 17 6 -0.000000332 -0.000001100 -0.000000750 18 6 -0.000000123 -0.000000655 -0.000000544 19 6 -0.000000110 -0.000000101 0.000000174 20 6 -0.000000149 -0.000000522 -0.000000278 21 6 -0.000000462 -0.000000784 -0.000000356 22 6 -0.000000502 -0.000000614 -0.000000284 23 6 -0.000000210 -0.000000187 -0.000000035 24 6 0.000000145 0.000000071 0.000000014 25 6 0.000000153 -0.000000072 -0.000000207 26 6 0.000000295 0.000000299 0.000000116 27 6 0.000000600 0.000000736 0.000000294 28 6 0.000000768 0.000000964 0.000000374 29 6 0.000000671 0.000000750 0.000000283 30 6 0.000000403 0.000000312 0.000000048 31 6 0.000000232 0.000000102 -0.000000052 32 1 -0.000001179 0.000000983 0.000001303 33 1 -0.000000788 0.000000479 0.000000633 34 1 0.000000180 0.000000200 0.000000073 35 1 0.000000175 -0.000000571 -0.000000537 36 1 -0.000000372 -0.000001405 -0.000000933 37 1 -0.000000652 -0.000001119 -0.000000576 38 1 -0.000000706 -0.000000834 -0.000000313 39 1 0.000000345 0.000000406 0.000000156 40 1 0.000000369 0.000000131 -0.000000096 41 1 0.000000667 0.000000908 0.000000411 42 1 0.000000816 0.000000931 0.000000352 43 1 0.000000307 0.000000137 -0.000000039 44 1 -0.000000633 -0.000000278 0.000000053 45 1 -0.000000638 -0.000000280 0.000000089 46 1 0.000001038 0.000000015 -0.000000469 47 1 0.000001036 -0.000000509 -0.000000889 48 1 0.000001049 -0.000000072 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 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 0.000000124 RMS 0.000000024 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= -3.41D-11 DEPred=-6.50D-11 R= 5.24D-01 Trust test= 5.24D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-5.96277726D-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= 2.33635436D-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 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 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-0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 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=-2.338144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961301 7.972123 6.683883 2 9 0 -2.022713 10.800300 2.799962 3 9 0 2.363344 9.401654 -0.057885 4 8 0 1.083661 8.433639 4.451395 5 7 0 1.115819 11.188021 5.100699 6 7 0 2.092495 10.915181 5.989039 7 7 0 2.736854 12.567150 4.584382 8 7 0 -0.483747 7.382304 6.488687 9 7 0 3.757625 4.217079 11.984190 10 6 0 3.038590 11.766960 5.638120 11 6 0 1.518645 12.169499 4.271779 12 6 0 -0.113279 10.433299 5.104929 13 6 0 -0.057448 9.194437 4.170706 14 6 0 -1.348440 8.333700 4.370289 15 6 0 -1.349804 7.107178 3.450945 16 6 0 -1.467943 7.888971 5.800949 17 6 0 -2.181511 7.280180 8.044542 18 6 0 -0.860947 7.037297 7.767576 19 6 0 2.977505 4.699715 11.271016 20 6 0 0.126032 6.446918 8.681544 21 6 0 -0.110940 6.377352 10.061336 22 6 0 0.818086 5.803872 10.912871 23 6 0 2.015377 5.291684 10.394974 24 6 0 2.267413 5.364854 9.019372 25 6 0 1.329231 5.937649 8.175661 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172035 9.309946 1.960953 28 6 0 1.278436 9.746371 0.649441 29 6 0 0.303690 10.525240 0.045847 30 6 0 -0.815981 10.874537 0.793110 31 6 0 -0.919922 10.436974 2.102817 32 1 0 3.979997 11.816085 6.168302 33 1 0 0.898815 12.558086 3.475560 34 1 0 0.937431 8.020061 5.322183 35 1 0 -2.212725 8.960749 4.132450 36 1 0 -2.731558 7.071897 8.950867 37 1 0 -1.022483 6.791948 10.479756 38 1 0 0.628938 5.756636 11.979918 39 1 0 3.195479 4.970188 8.619789 40 1 0 1.519449 5.989413 7.109488 41 1 0 1.954066 8.706409 2.404504 42 1 0 0.422931 10.848258 -0.982152 43 1 0 -1.610939 11.481380 0.373719 44 1 0 -0.936734 11.089844 4.817263 45 1 0 -0.268732 10.108208 6.135430 46 1 0 -0.459654 6.501020 3.633313 47 1 0 -2.235875 6.493291 3.632629 48 1 0 -1.352917 7.413225 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895342 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428755 3.910767 5.599858 2.830062 0.000000 6 N 5.889419 5.207528 6.239344 3.088713 1.348142 7 N 7.615192 5.381393 5.631209 4.453835 2.190054 8 N 2.554263 5.259069 7.418983 2.777163 4.355297 9 N 9.345457 12.692562 13.184665 9.037281 10.146705 10 C 7.175869 5.882717 6.204442 4.042411 2.078711 11 C 6.595917 4.072120 5.207732 3.765385 1.346356 12 C 4.081876 3.015544 5.818299 2.420415 1.442326 13 C 4.030195 2.884441 4.876900 1.399904 2.493154 14 C 2.843374 3.000781 5.875933 2.435505 3.840992 15 C 3.714423 3.809952 5.600355 2.946549 5.045222 16 C 1.736837 4.217764 7.161906 2.937455 4.248518 17 C 1.714132 6.318392 9.529201 4.990242 5.899984 18 C 2.541609 6.339328 8.787723 4.090028 5.314918 19 C 8.186566 11.574890 12.281263 8.002254 9.145317 20 C 3.981021 7.626405 9.492821 4.770563 6.023304 21 C 4.698408 8.714637 10.847447 6.093178 7.018219 22 C 6.072019 9.942521 11.648577 6.981180 7.928370 23 C 6.761973 10.214462 11.237224 6.787202 7.975296 24 C 6.292203 9.307542 9.934866 5.628954 7.112767 25 C 4.977263 7.986178 8.992218 4.490036 6.088296 26 C 5.254880 2.374472 3.622399 2.352801 3.023929 27 C 6.417189 3.623743 2.345918 2.641596 3.659007 28 C 7.585369 4.078370 1.340210 4.026917 4.681719 29 C 7.825733 3.615655 2.348484 4.938827 5.162399 30 C 6.908517 2.342898 3.605784 4.790582 4.731326 31 C 5.588281 1.354314 4.064524 3.680152 3.700758 32 H 7.951320 6.957734 6.870840 4.772575 3.120538 33 H 6.798889 3.475855 4.959148 4.242344 2.136643 34 H 4.129968 4.780562 5.734732 0.975039 3.180699 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227523 10.608648 6.054377 6.824118 37 H 4.422723 8.720469 11.371730 6.593339 7.268565 38 H 6.770981 10.804693 12.696575 8.003235 8.778420 39 H 7.117955 9.751416 9.779180 5.816423 7.441131 40 H 4.918272 7.366380 7.982905 3.637253 5.587815 41 H 6.558437 4.511712 2.591184 2.240931 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131607 43 H 7.345511 2.553446 4.506269 5.759951 5.464943 44 H 4.159727 2.309262 6.124342 3.357273 2.074355 45 H 3.480458 3.831551 6.766402 2.732969 2.038050 46 H 4.210505 4.649886 5.477950 2.605014 5.157840 47 H 3.467469 4.391936 6.575049 3.931240 5.952274 48 H 4.608101 3.475537 4.880063 3.343437 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400897 6.393848 0.000000 9 N 9.142158 11.203697 7.629445 0.000000 10 C 1.320518 1.357098 5.688192 9.888898 0.000000 11 C 2.202635 1.319046 5.642827 11.302004 2.083065 12 C 2.424726 3.598270 3.370549 10.047363 3.463700 13 C 3.299932 4.399369 2.972978 10.018952 4.284464 14 C 4.596132 5.887068 2.477996 10.049376 5.713204 15 C 5.726450 6.913519 3.170745 10.356388 6.764267 16 C 4.676542 6.406693 1.303203 8.889421 5.947617 17 C 5.975404 8.007189 2.305106 7.757367 7.291880 18 C 5.188834 7.325038 1.377267 6.860369 6.489275 19 C 8.204545 10.327901 6.484383 1.161955 9.037655 20 C 5.575118 7.814114 2.460772 5.391485 6.785888 21 C 6.483103 8.741886 3.729977 4.830107 7.650637 22 C 7.210667 9.459037 4.874384 3.508065 8.265111 23 C 7.144364 9.338947 5.086786 2.591488 8.099619 24 C 6.326109 8.471281 4.247747 3.511162 7.281109 25 C 5.489965 7.670005 2.867018 4.833462 6.583455 26 C 4.052587 4.377412 4.430647 11.359811 4.677865 27 C 4.432776 4.465470 5.192090 11.536370 4.800261 28 C 5.526311 5.056435 6.541476 12.852858 5.662847 29 C 6.218795 5.539673 7.211678 13.937238 6.347839 30 C 5.954709 5.464551 6.689220 13.801444 6.255258 31 C 4.940249 4.905897 5.362567 12.578079 5.471476 32 H 2.099149 2.149024 6.299689 9.571776 1.081551 33 H 3.231344 2.146615 6.146474 12.253243 3.143435 34 H 3.187568 4.945533 1.946077 8.173035 4.307428 35 H 5.079532 6.140741 3.321553 10.945195 6.141512 36 H 6.842130 8.897614 3.348333 7.711065 8.143250 37 H 6.846216 9.068683 4.070305 5.634066 8.042666 38 H 8.040101 10.272311 5.833907 3.486967 9.063598 39 H 6.593964 8.614447 4.888415 3.493189 7.423683 40 H 5.083993 7.150166 2.517604 5.649187 6.152460 41 H 4.212687 4.502216 4.937281 10.732068 4.582514 42 H 7.168642 6.268583 8.285430 14.940507 7.177304 43 H 6.750394 6.149137 7.447538 14.710356 7.029480 44 H 3.252659 3.966348 4.092030 10.983475 4.115275 45 H 2.499606 4.181590 2.757096 9.226318 3.733250 46 H 5.616737 6.922437 2.988378 9.630108 6.632276 47 H 6.621221 7.907315 3.466607 10.528616 7.723571 48 H 6.082935 6.931982 4.178301 11.320475 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368275 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965326 2.520204 1.502949 2.479451 17 C 7.199328 4.781324 4.814833 3.912039 4.671487 18 C 6.650004 4.379672 4.270402 3.668770 4.344786 19 C 10.339984 8.969256 8.934645 8.918503 9.256079 20 C 7.357536 5.361033 5.284902 4.931627 5.474779 21 C 8.350059 6.404426 6.529805 6.143836 6.764961 22 C 9.225838 7.485400 7.597321 7.341611 7.879003 23 C 9.221963 7.678017 7.633453 7.540952 7.927169 24 C 8.330876 6.832254 6.601534 6.595637 6.864936 25 C 7.356094 5.632148 5.345017 5.233721 5.555894 26 C 3.298953 2.513351 1.523503 2.534425 2.996704 27 C 3.692844 3.577505 2.531400 3.620877 3.664961 28 C 4.364697 4.718063 3.806380 4.768734 4.660624 29 C 4.694486 5.077069 4.349244 5.121834 5.100185 30 C 4.385036 4.390930 3.847890 4.419906 4.641341 31 C 3.694949 3.108596 2.562016 3.122310 3.617981 32 H 3.127292 4.449468 5.211947 6.614537 7.613450 33 H 1.081274 2.862499 3.565361 4.867867 5.896549 34 H 4.319605 2.641004 1.922197 2.495932 3.092948 35 H 4.923272 2.742589 2.168246 1.093959 2.155181 36 H 8.120568 5.739830 5.874179 4.948420 5.670946 37 H 8.597346 6.555520 6.819630 6.309424 7.043485 38 H 10.066369 8.347905 8.559988 8.273919 8.859050 39 H 8.575957 7.290246 6.944073 7.072388 7.207168 40 H 6.800445 5.141223 4.625497 4.606917 4.781940 41 H 3.958447 3.814231 2.720998 3.861317 3.816823 42 H 5.527211 6.124727 5.433032 6.173280 6.065528 43 H 5.046055 5.072062 4.696866 5.094052 5.354545 44 H 2.737168 1.091734 2.187178 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037628 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028171 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484480 3.718940 1.401057 26 C 3.860924 6.241458 5.756235 10.303385 6.767302 27 C 4.871779 7.237145 6.558569 10.544726 7.379526 28 C 6.126220 8.528824 7.910998 11.881643 8.759515 29 C 6.573416 8.982525 8.552615 12.926348 9.551940 30 C 5.866610 8.207760 7.960503 12.739917 9.094976 31 C 4.524249 6.845513 6.606873 11.496172 7.764936 32 H 6.725862 7.877747 6.987792 8.813933 7.070884 33 H 5.727967 7.630222 7.210914 11.262508 8.065100 34 H 2.456058 4.205527 3.190601 7.111626 3.797165 35 H 2.118325 4.257905 4.329101 9.800716 5.699421 36 H 3.490890 1.080444 2.213721 6.603313 2.937508 37 H 4.826295 2.740800 2.728041 4.582951 2.161411 38 H 6.864649 5.070206 4.647976 2.671216 3.407150 39 H 6.181638 5.880390 4.631825 2.673887 3.406765 40 H 3.774269 4.029579 2.682802 4.594298 2.149950 41 H 4.890214 7.137727 6.282736 9.783459 6.917242 42 H 7.638276 10.049652 9.629616 13.945271 10.622946 43 H 6.510044 8.764540 8.659185 13.630697 9.868274 44 H 3.390488 5.145710 5.013305 9.889689 6.133425 45 H 2.544601 3.911671 3.527763 8.134132 4.477006 46 H 2.764363 4.799043 4.188169 8.566988 5.082381 47 H 2.690587 4.481866 4.391373 9.420256 5.574254 48 H 3.434103 5.704701 5.401275 10.236055 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038610 9.082127 9.040801 7.933315 6.720635 27 C 8.709899 9.620534 9.380319 8.159957 7.072460 28 C 10.092791 11.004236 10.740705 9.499027 8.435219 29 C 10.848360 11.859517 11.722816 10.536127 9.391038 30 C 10.325781 11.436406 11.462139 10.369924 9.136566 31 C 8.970675 10.104621 10.190675 9.150096 7.885559 32 H 7.840364 8.285851 8.018248 7.258095 6.753671 33 H 9.088098 10.046866 10.095821 9.184199 8.130584 34 H 5.124173 6.015109 5.859968 4.742172 3.554193 35 H 6.800231 8.070056 8.399887 7.542156 6.167020 36 H 2.929705 4.249390 5.271432 5.282841 4.286895 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265339 9.061318 8.689748 7.417591 6.431384 42 H 11.926133 12.926468 12.761286 11.554235 10.430772 43 H 11.052195 12.215072 12.324288 11.278335 10.012385 44 H 7.098578 8.256956 8.569975 7.791007 6.554277 45 H 5.418203 6.521689 6.823472 6.103161 4.910152 46 H 6.438663 7.423652 7.301256 6.143078 4.914308 47 H 6.771785 7.924891 8.077519 7.111257 5.801539 48 H 7.828309 8.929715 8.929473 7.816233 6.535097 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654297 5.645101 6.483824 7.257132 7.265026 33 H 3.118531 3.594315 4.004598 4.031076 3.601444 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295131 8.312990 9.599299 10.021861 9.202092 37 H 8.338152 9.150204 10.519407 11.160764 10.513861 38 H 10.060642 10.644277 12.029943 12.855638 12.386499 39 H 8.159258 8.201703 9.487541 10.617605 10.592924 40 H 5.900314 6.136290 7.476966 8.482147 8.319573 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907407 4.962242 4.031718 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320374 3.653664 4.738855 5.444902 5.226984 47 H 4.006635 4.726721 5.642013 5.964143 5.410570 48 H 2.663787 3.188632 3.929214 4.240283 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514547 0.000000 33 H 3.113093 4.158738 0.000000 34 H 4.433457 4.937907 4.899508 0.000000 35 H 2.823116 7.116702 4.801460 3.496261 0.000000 36 H 7.842293 8.677267 8.559022 5.246699 5.201356 37 H 9.136183 8.297915 9.273537 5.652440 6.812391 38 H 11.039097 9.039989 10.892963 7.038729 8.940031 39 H 9.449508 7.313793 9.450606 5.027397 8.081427 40 H 7.127278 6.394548 7.532469 2.767081 5.623230 41 H 3.368335 5.285892 4.134747 3.165038 4.518034 42 H 3.389608 8.044774 4.798039 6.928784 6.055454 43 H 2.134963 8.059019 4.132745 6.554556 4.565499 44 H 2.791907 5.150434 2.706500 3.631942 2.574911 45 H 4.098061 4.579260 3.799997 2.544908 3.017896 46 H 4.248058 7.374726 6.209539 2.666761 3.061480 47 H 4.429976 8.567312 6.828813 3.905827 2.517679 48 H 3.069201 7.874700 5.717747 3.760580 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310154 0.000000 38 H 4.711474 2.459583 0.000000 39 H 6.297345 4.956761 4.300709 0.000000 40 H 4.757469 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816728 10.106714 7.357324 5.450489 42 H 11.084971 12.244109 13.927754 11.594655 9.501861 43 H 9.709109 11.156569 13.133682 11.554001 9.237511 44 H 6.037547 7.109366 9.066314 8.305695 6.107498 45 H 4.817819 5.517144 7.341664 6.676230 4.594655 46 H 5.810666 6.875696 8.450145 6.369332 4.032665 47 H 5.372537 6.960220 8.855905 7.529357 5.142460 48 H 6.701198 8.108442 9.920200 8.081981 5.695530 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961567 4.511423 0.000000 45 H 4.563516 7.189301 6.073256 1.774091 0.000000 46 H 3.492815 6.401559 6.062540 4.763051 4.394183 47 H 4.895077 6.879767 5.990999 4.921324 4.816771 48 H 3.550841 5.138574 4.553021 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437616548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2290 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3050 2474. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000091 -0.000001127 -0.000000897 2 9 -0.000000009 -0.000000358 -0.000000256 3 9 0.000001068 0.000001376 0.000000572 4 8 0.000000251 0.000000346 0.000000134 5 7 -0.000000661 0.000000513 0.000000385 6 7 -0.000000728 0.000000274 0.000000866 7 7 -0.000001219 0.000000826 0.000001015 8 7 0.000000097 -0.000000437 -0.000000246 9 7 -0.000000180 0.000000088 0.000000228 10 6 -0.000001051 0.000000782 0.000001154 11 6 -0.000000746 0.000000573 0.000000759 12 6 -0.000000589 -0.000000176 0.000000175 13 6 0.000000145 0.000000154 -0.000000021 14 6 0.000000281 -0.000000403 -0.000000399 15 6 0.000000934 -0.000000208 -0.000000596 16 6 0.000000028 -0.000000522 -0.000000584 17 6 -0.000000147 -0.000001126 -0.000000792 18 6 -0.000000066 -0.000000711 -0.000000403 19 6 -0.000000203 -0.000000095 0.000000157 20 6 -0.000000111 -0.000000516 -0.000000364 21 6 -0.000000450 -0.000000729 -0.000000551 22 6 -0.000000498 -0.000000594 -0.000000222 23 6 -0.000000228 -0.000000145 -0.000000140 24 6 0.000000070 0.000000100 -0.000000131 25 6 0.000000062 -0.000000097 -0.000000060 26 6 0.000000308 0.000000312 0.000000089 27 6 0.000000581 0.000000751 0.000000304 28 6 0.000000732 0.000000943 0.000000471 29 6 0.000000668 0.000000769 0.000000250 30 6 0.000000391 0.000000309 0.000000065 31 6 0.000000189 0.000000092 0.000000049 32 1 -0.000001123 0.000000989 0.000001335 33 1 -0.000000688 0.000000398 0.000000780 34 1 0.000000179 0.000000198 0.000000081 35 1 0.000000176 -0.000000584 -0.000000540 36 1 -0.000000372 -0.000001421 -0.000000913 37 1 -0.000000657 -0.000001086 -0.000000549 38 1 -0.000000688 -0.000000820 -0.000000281 39 1 0.000000320 0.000000381 0.000000186 40 1 0.000000360 0.000000105 -0.000000064 41 1 0.000000660 0.000000920 0.000000394 42 1 0.000000815 0.000000932 0.000000343 43 1 0.000000310 0.000000131 -0.000000043 44 1 -0.000000591 -0.000000293 0.000000056 45 1 -0.000000624 -0.000000251 0.000000109 46 1 0.000001016 0.000000020 -0.000000477 47 1 0.000001026 -0.000000510 -0.000000889 48 1 0.000001051 -0.000000072 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 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 0.000000196 RMS 0.000000043 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -3.64D-12 DEPred=-2.34D-12 R= 1.56D+00 Trust test= 1.56D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.54515185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 0.00000 0.00000 -0.00000 -0.00000 2.05241 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11005 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55026 0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 -0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 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0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.929129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972142 6.683887 2 9 0 -2.022717 10.800285 2.799959 3 9 0 2.363360 9.401675 -0.057875 4 8 0 1.083669 8.433645 4.451400 5 7 0 1.115803 11.188035 5.100696 6 7 0 2.092488 10.915202 5.989029 7 7 0 2.736815 12.567190 4.584379 8 7 0 -0.483743 7.382292 6.488684 9 7 0 3.757608 4.217039 11.984185 10 6 0 3.038569 11.766996 5.638110 11 6 0 1.518609 12.169523 4.271781 12 6 0 -0.113286 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170708 14 6 0 -1.348431 8.333690 4.370285 15 6 0 -1.349781 7.107166 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181500 7.280200 8.044547 18 6 0 -0.860941 7.037299 7.767576 19 6 0 2.977491 4.699681 11.271014 20 6 0 0.126034 6.446913 8.681544 21 6 0 -0.110911 6.377407 10.061343 22 6 0 0.818110 5.803917 10.912878 23 6 0 2.015368 5.291661 10.394972 24 6 0 2.267378 5.364772 9.019362 25 6 0 1.329201 5.937578 8.175651 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278448 9.746383 0.649447 29 6 0 0.303697 10.525245 0.045850 30 6 0 -0.815979 10.874532 0.793110 31 6 0 -0.919921 10.436968 2.102817 32 1 0 3.979978 11.816132 6.168286 33 1 0 0.898769 12.558107 3.475568 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212720 8.960732 4.132440 36 1 0 -2.731544 7.071925 8.950877 37 1 0 -1.022426 6.792059 10.479767 38 1 0 0.628984 5.756727 11.979931 39 1 0 3.195418 4.970053 8.619773 40 1 0 1.519397 5.989298 7.109472 41 1 0 1.954081 8.706425 2.404512 42 1 0 0.422939 10.848264 -0.982148 43 1 0 -1.610941 11.481369 0.373717 44 1 0 -0.936749 11.089833 4.817266 45 1 0 -0.268733 10.108205 6.135432 46 1 0 -0.459629 6.501013 3.633322 47 1 0 -2.235849 6.493276 3.632622 48 1 0 -1.352886 7.413211 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240032 4.786257 0.000000 5 N 5.428732 3.910761 5.599852 2.830067 0.000000 6 N 5.889405 5.207522 6.239326 3.088712 1.348142 7 N 7.615168 5.381380 5.631205 4.453848 2.190053 8 N 2.554263 5.259069 7.418985 2.777166 4.355311 9 N 9.345455 12.692569 13.184673 9.037288 10.146740 10 C 7.175852 5.882708 6.204426 4.042418 2.078711 11 C 6.595889 4.072108 5.207735 3.765398 1.346356 12 C 4.081851 3.015544 5.818298 2.420416 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840994 15 C 3.714438 3.809954 5.600358 2.946546 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248518 17 C 1.714133 6.318380 9.529201 4.990238 5.899969 18 C 2.541608 6.339322 8.787724 4.090027 5.314919 19 C 8.186564 11.574896 12.281272 8.002262 9.145350 20 C 3.981020 7.626403 9.492824 4.770565 6.023317 21 C 4.698409 8.714617 10.847433 6.093161 7.018190 22 C 6.072019 9.942507 11.648566 6.981167 7.928354 23 C 6.761970 10.214465 11.237230 6.787208 7.975325 24 C 6.292199 9.307561 9.934890 5.628982 7.112837 25 C 4.977260 7.986197 8.992242 4.490066 6.088365 26 C 5.254871 2.374472 3.622399 2.352800 3.023924 27 C 6.417185 3.623743 2.345918 2.641596 3.659002 28 C 7.585365 4.078370 1.340210 4.026917 4.681712 29 C 7.825727 3.615655 2.348484 4.938827 5.162390 30 C 6.908507 2.342898 3.605784 4.790581 4.731317 31 C 5.588270 1.354314 4.064524 3.680151 3.700751 32 H 7.951307 6.957724 6.870818 4.772580 3.120538 33 H 6.798855 3.475841 4.959164 4.242360 2.136643 34 H 4.129964 4.780562 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449982 7.227510 10.608648 6.054373 6.824099 37 H 4.422724 8.720431 11.371700 6.593304 7.268496 38 H 6.770982 10.804669 12.696554 8.003213 8.778380 39 H 7.117951 9.751450 9.779222 5.816467 7.441236 40 H 4.918266 7.366415 7.982948 3.637313 5.587927 41 H 6.558436 4.511712 2.591184 2.240932 3.759056 42 H 8.859638 4.504206 2.590779 5.982507 6.131599 43 H 7.345499 2.553446 4.506269 5.759951 5.464935 44 H 4.159692 2.309263 6.124345 3.357273 2.074354 45 H 3.480435 3.831555 6.766399 2.732967 2.038050 46 H 4.210519 4.649890 5.477961 2.605012 5.157843 47 H 3.467496 4.391934 6.575051 3.931238 5.952275 48 H 4.608116 3.475542 4.880061 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393867 0.000000 9 N 9.142205 11.203758 7.629444 0.000000 10 C 1.320517 1.357098 5.688214 9.888961 0.000000 11 C 2.202635 1.319046 5.642841 11.302049 2.083065 12 C 2.424727 3.598270 3.370555 10.047379 3.463700 13 C 3.299929 4.399372 2.972981 10.018959 4.284464 14 C 4.596135 5.887070 2.477995 10.049374 5.713207 15 C 5.726449 6.913522 3.170737 10.356372 6.764268 16 C 4.676547 6.406695 1.303203 8.889420 5.947623 17 C 5.975397 8.007175 2.305106 7.757364 7.291872 18 C 5.188844 7.325045 1.377267 6.860368 6.489286 19 C 8.204590 10.327958 6.484383 1.161955 9.037714 20 C 5.575140 7.814137 2.460772 5.391484 6.785914 21 C 6.483078 8.741859 3.729972 4.830108 7.650614 22 C 7.210656 9.459027 4.874380 3.508066 8.265103 23 C 7.144404 9.338994 5.086785 2.591488 8.099670 24 C 6.326198 8.471380 4.247750 3.511161 7.281214 25 C 5.490052 7.670096 2.867023 4.833461 6.583553 26 C 4.052577 4.377408 4.430649 11.359818 4.677856 27 C 4.432762 4.465468 5.192093 11.536378 4.800250 28 C 5.526294 5.056429 6.541477 12.852866 5.662832 29 C 6.218779 5.539661 7.211679 13.937245 6.347822 30 C 5.954696 5.464536 6.689221 13.801452 6.255242 31 C 4.940239 4.905886 5.362567 12.578086 5.471464 32 H 2.099149 2.149024 6.299714 9.571852 1.081551 33 H 3.231344 2.146615 6.146484 12.253283 3.143435 34 H 3.187578 4.945552 1.946080 8.173041 4.307444 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842120 8.897595 3.348333 7.711059 8.143238 37 H 6.846147 9.068607 4.070295 5.634068 8.042594 38 H 8.040063 10.272271 5.833902 3.486968 9.063560 39 H 6.594093 8.614593 4.888421 3.493187 7.423837 40 H 5.084128 7.150306 2.517614 5.649187 6.152608 41 H 4.212673 4.502221 4.937284 10.732076 4.582507 42 H 7.168625 6.268568 8.285431 14.940515 7.177284 43 H 6.750382 6.149119 7.447538 14.710363 7.029464 44 H 3.252660 3.966345 4.092031 10.983489 4.115274 45 H 2.499609 4.181590 2.757103 9.226331 3.733251 46 H 5.616736 6.922447 2.988365 9.630085 6.632281 47 H 6.621223 7.907317 3.466600 10.528598 7.723574 48 H 6.082927 6.931980 4.178293 11.320457 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199310 4.781305 4.814826 3.912039 4.671496 18 C 6.650005 4.379665 4.270400 3.668768 4.344784 19 C 10.340026 8.969272 8.934652 8.918502 9.256064 20 C 7.357550 5.361035 5.284903 4.931625 5.474772 21 C 8.350029 6.404395 6.529786 6.143829 6.764961 22 C 9.225823 7.485380 7.597307 7.341605 7.879000 23 C 9.221998 7.678029 7.633458 7.540951 7.927155 24 C 8.330956 6.832297 6.601559 6.595640 6.864913 25 C 7.356169 5.632192 5.345043 5.233725 5.555873 26 C 3.298953 2.513350 1.523503 2.534425 2.996706 27 C 3.692848 3.577504 2.531399 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660627 29 C 4.694481 5.077069 4.349244 5.121834 5.100189 30 C 4.385026 4.390930 3.847890 4.419905 4.641344 31 C 3.694940 3.108595 2.562015 3.122309 3.617984 32 H 3.127292 4.449468 5.211946 6.614541 7.613450 33 H 1.081274 2.862498 3.565366 4.867866 5.896553 34 H 4.319622 2.641007 1.922198 2.495931 3.092941 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120545 5.739808 5.874171 4.948421 5.670957 37 H 8.597272 6.555457 6.819593 6.309411 7.043492 38 H 10.066328 8.347868 8.559965 8.273911 8.859051 39 H 8.576077 7.290313 6.944113 7.072394 7.207139 40 H 6.800565 5.141300 4.625547 4.606925 4.781906 41 H 3.958456 3.814230 2.720999 3.861319 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065531 43 H 5.046042 5.072062 4.696866 5.094051 5.354548 44 H 2.737164 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177099 2.725875 4.169097 46 H 6.037638 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539162 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544733 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573415 8.982521 8.552614 12.926355 9.551940 30 C 5.866607 8.207753 7.960499 12.739924 9.094976 31 C 4.524246 6.845504 6.606869 11.496178 7.764935 32 H 6.725870 7.877744 6.987809 8.814005 7.070917 33 H 5.727962 7.630199 7.210910 11.262545 8.065110 34 H 2.456059 4.205524 3.190601 7.111633 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826286 2.740808 2.728040 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282737 9.783467 6.917245 42 H 7.638274 10.049648 9.629615 13.945279 10.622947 43 H 6.510041 8.764531 8.659181 13.630703 9.868273 44 H 3.390477 5.145683 5.013293 9.889701 6.133422 45 H 2.544600 3.911651 3.527757 8.134145 4.477007 46 H 2.764362 4.799050 4.188163 8.566967 5.082369 47 H 2.690591 4.481884 4.391376 9.420240 5.574249 48 H 3.434104 5.704709 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038592 9.082114 9.040806 7.933338 6.720659 27 C 8.709883 9.620522 9.380324 8.159981 7.072485 28 C 10.092775 11.004224 10.740710 9.499051 8.435243 29 C 10.848344 11.859504 11.722822 10.536149 9.391060 30 C 10.325764 11.436393 11.462143 10.369945 9.136587 31 C 8.970656 10.104607 10.190680 9.150117 7.885580 32 H 7.840344 8.285849 8.018310 7.258215 6.753779 33 H 9.088066 10.046848 10.095850 9.184269 8.130649 34 H 5.124157 6.015097 5.859973 4.742197 3.554222 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929712 4.249393 5.271426 5.282829 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061307 8.689755 7.417617 6.431411 42 H 11.926117 12.926455 12.761291 11.554257 10.430793 43 H 11.052177 12.215059 12.324291 11.278355 10.012404 44 H 7.098543 8.256932 8.569983 7.791044 6.554313 45 H 5.418168 6.521665 6.823482 6.103202 4.910196 46 H 6.438659 7.423644 7.301237 6.143048 4.914278 47 H 6.771797 7.924898 8.077506 7.111226 5.801508 48 H 7.828307 8.929709 8.929459 7.816211 6.535077 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654286 5.645087 6.483804 7.257111 7.265007 33 H 3.118537 3.594329 4.004610 4.031080 3.601439 34 H 3.194574 3.607867 4.993089 5.875140 5.633380 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295125 8.312988 9.599296 10.021856 9.202085 37 H 8.338116 9.150170 10.519374 11.160730 10.513825 38 H 10.060620 10.644255 12.029921 12.855616 12.386476 39 H 8.159297 8.201744 9.487581 10.617643 10.592961 40 H 5.900359 6.136336 7.477009 8.482187 8.319610 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320381 3.653674 4.738866 5.444912 5.226993 47 H 4.006635 4.726722 5.642014 5.964144 5.410570 48 H 2.663786 3.188630 3.929213 4.240285 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937923 4.899523 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842284 8.677260 8.558993 5.246695 5.201356 37 H 9.136146 8.297845 9.273462 5.652408 6.812379 38 H 11.039073 9.039953 10.892921 7.038709 8.940024 39 H 9.449544 7.313967 9.450714 5.027437 8.081437 40 H 7.127316 6.394708 7.532575 2.767143 5.623241 41 H 3.368335 5.285881 4.134766 3.165038 4.518034 42 H 3.389609 8.044751 4.798042 6.928784 6.055451 43 H 2.134963 8.059000 4.132734 6.554556 4.565495 44 H 2.791909 5.150434 2.706494 3.631943 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017906 46 H 4.248065 7.374731 6.209551 2.666752 3.061480 47 H 4.429975 8.567316 6.828812 3.905823 2.517676 48 H 3.069205 7.874692 5.717749 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310177 0.000000 38 H 4.711482 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816697 10.106693 7.357368 5.450540 42 H 11.084967 12.244076 13.927731 11.594693 9.501900 43 H 9.709100 11.156533 13.133658 11.554036 9.237546 44 H 6.037517 7.109298 9.066273 8.305755 6.107563 45 H 4.817797 5.517076 7.341623 6.676294 4.594732 46 H 5.810674 6.875700 8.450143 6.369293 4.032619 47 H 5.372558 6.960249 8.855921 7.529312 5.142407 48 H 6.701209 8.108446 9.920198 8.081953 5.695500 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401569 6.062548 4.763050 4.394182 47 H 4.895079 6.879767 5.990997 4.921320 4.816775 48 H 3.550836 5.138576 4.553026 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435535583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000017 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2868 882. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3143 1503. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000108 -0.000001209 -0.000000816 2 9 -0.000000098 -0.000000285 -0.000000216 3 9 0.000000976 0.000001393 0.000000641 4 8 0.000000289 0.000000425 0.000000204 5 7 -0.000000867 0.000000055 0.000000613 6 7 -0.000000941 0.000000620 0.000000811 7 7 -0.000000964 0.000000775 0.000001310 8 7 0.000000141 -0.000000356 -0.000000476 9 7 -0.000000274 0.000000046 0.000000237 10 6 -0.000000787 0.000000865 0.000000886 11 6 -0.000000756 0.000000581 0.000000763 12 6 -0.000000409 0.000000039 0.000000118 13 6 0.000000003 -0.000000165 0.000000020 14 6 0.000000391 -0.000000217 -0.000000422 15 6 0.000000771 -0.000000259 -0.000000614 16 6 0.000000055 -0.000000608 -0.000000503 17 6 -0.000000263 -0.000001093 -0.000000767 18 6 -0.000000142 -0.000000718 -0.000000386 19 6 -0.000000244 0.000000141 -0.000000073 20 6 -0.000000140 -0.000000501 -0.000000438 21 6 -0.000000429 -0.000000829 -0.000000298 22 6 -0.000000523 -0.000000611 -0.000000275 23 6 -0.000000108 -0.000000303 0.000000002 24 6 0.000000124 0.000000058 0.000000083 25 6 0.000000174 -0.000000043 -0.000000134 26 6 0.000000308 0.000000317 0.000000024 27 6 0.000000554 0.000000741 0.000000349 28 6 0.000000831 0.000000977 0.000000255 29 6 0.000000675 0.000000725 0.000000314 30 6 0.000000367 0.000000319 0.000000098 31 6 0.000000254 0.000000091 -0.000000142 32 1 -0.000001182 0.000000965 0.000001319 33 1 -0.000000752 0.000000462 0.000000691 34 1 0.000000199 0.000000190 0.000000075 35 1 0.000000228 -0.000000568 -0.000000513 36 1 -0.000000416 -0.000001367 -0.000000936 37 1 -0.000000653 -0.000001136 -0.000000549 38 1 -0.000000709 -0.000000833 -0.000000335 39 1 0.000000317 0.000000425 0.000000162 40 1 0.000000395 0.000000113 -0.000000079 41 1 0.000000659 0.000000906 0.000000422 42 1 0.000000824 0.000000934 0.000000345 43 1 0.000000313 0.000000136 -0.000000039 44 1 -0.000000633 -0.000000301 0.000000096 45 1 -0.000000641 -0.000000324 0.000000065 46 1 0.000001076 0.000000013 -0.000000455 47 1 0.000001070 -0.000000502 -0.000000889 48 1 0.000001045 -0.000000086 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000163 RMS 0.000000040 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= -2.82D-11 DEPred=-1.93D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.61166368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.190887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961298 7.972128 6.683884 2 9 0 -2.022714 10.800297 2.799961 3 9 0 2.363348 9.401659 -0.057883 4 8 0 1.083663 8.433641 4.451396 5 7 0 1.115815 11.188025 5.100698 6 7 0 2.092493 10.915188 5.989037 7 7 0 2.736844 12.567161 4.584381 8 7 0 -0.483746 7.382301 6.488687 9 7 0 3.757620 4.217068 11.984189 10 6 0 3.038585 11.766970 5.638117 11 6 0 1.518635 12.169506 4.271779 12 6 0 -0.113280 10.433298 5.104930 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348438 8.333698 4.370288 15 6 0 -1.349799 7.107175 3.450946 16 6 0 -1.467941 7.888970 5.800949 17 6 0 -2.181508 7.280186 8.044543 18 6 0 -0.860946 7.037298 7.767576 19 6 0 2.977502 4.699706 11.271015 20 6 0 0.126032 6.446916 8.681544 21 6 0 -0.110933 6.377364 10.061338 22 6 0 0.818091 5.803882 10.912873 23 6 0 2.015375 5.291678 10.394974 24 6 0 2.267405 5.364834 9.019370 25 6 0 1.329224 5.937632 8.175658 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172038 9.309948 1.960954 28 6 0 1.278439 9.746373 0.649442 29 6 0 0.303692 10.525241 0.045847 30 6 0 -0.815980 10.874535 0.793110 31 6 0 -0.919922 10.436972 2.102816 32 1 0 3.979992 11.816098 6.168297 33 1 0 0.898803 12.558092 3.475562 34 1 0 0.937433 8.020062 5.322183 35 1 0 -2.212723 8.960745 4.132447 36 1 0 -2.731555 7.071906 8.950870 37 1 0 -1.022469 6.791974 10.479759 38 1 0 0.628949 5.756657 11.979921 39 1 0 3.195464 4.970156 8.619785 40 1 0 1.519437 5.989386 7.109484 41 1 0 1.954069 8.706412 2.404506 42 1 0 0.422934 10.848260 -0.982151 43 1 0 -1.610939 11.481377 0.373718 44 1 0 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6.318389 9.529201 4.990241 5.899980 18 C 2.541609 6.339327 8.787723 4.090028 5.314919 19 C 8.186566 11.574892 12.281265 8.002256 9.145325 20 C 3.981020 7.626405 9.492822 4.770564 6.023308 21 C 4.698408 8.714633 10.847444 6.093175 7.018213 22 C 6.072019 9.942519 11.648574 6.981177 7.928367 23 C 6.761972 10.214463 11.237225 6.787203 7.975304 24 C 6.292202 9.307547 9.934872 5.628961 7.112784 25 C 4.977262 7.986183 8.992224 4.490043 6.088313 26 C 5.254878 2.374472 3.622399 2.352801 3.023928 27 C 6.417188 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681718 29 C 7.825732 3.615655 2.348484 4.938827 5.162397 30 C 6.908515 2.342898 3.605784 4.790582 4.731324 31 C 5.588278 1.354314 4.064524 3.680152 3.700756 32 H 7.951317 6.957731 6.870835 4.772577 3.120538 33 H 6.798880 3.475851 4.959153 4.242349 2.136643 34 H 4.129967 4.780563 5.734732 0.975039 3.180702 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227520 10.608648 6.054377 6.824113 37 H 4.422724 8.720461 11.371724 6.593331 7.268550 38 H 6.770981 10.804688 12.696570 8.003230 8.778411 39 H 7.117954 9.751425 9.779190 5.816433 7.441157 40 H 4.918270 7.366389 7.982915 3.637267 5.587842 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859642 4.504206 2.590779 5.982507 6.131605 43 H 7.345509 2.553446 4.506269 5.759951 5.464941 44 H 4.159717 2.309263 6.124344 3.357273 2.074355 45 H 3.480452 3.831553 6.766401 2.732968 2.038050 46 H 4.210509 4.649887 5.477952 2.605013 5.157841 47 H 3.467475 4.391936 6.575050 3.931239 5.952275 48 H 4.608104 3.475539 4.880064 3.343436 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400903 6.393853 0.000000 9 N 9.142171 11.203713 7.629445 0.000000 10 C 1.320518 1.357098 5.688199 9.888915 0.000000 11 C 2.202635 1.319046 5.642831 11.302016 2.083065 12 C 2.424727 3.598270 3.370551 10.047367 3.463701 13 C 3.299932 4.399370 2.972979 10.018954 4.284464 14 C 4.596134 5.887068 2.477995 10.049376 5.713205 15 C 5.726451 6.913521 3.170743 10.356383 6.764268 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975402 8.007185 2.305106 7.757366 7.291878 18 C 5.188838 7.325040 1.377267 6.860369 6.489278 19 C 8.204557 10.327916 6.484383 1.161955 9.037671 20 C 5.575124 7.814121 2.460772 5.391485 6.785895 21 C 6.483098 8.741881 3.729976 4.830108 7.650633 22 C 7.210666 9.459036 4.874383 3.508065 8.265111 23 C 7.144375 9.338960 5.086786 2.591488 8.099633 24 C 6.326131 8.471306 4.247748 3.511162 7.281135 25 C 5.489987 7.670028 2.867019 4.833462 6.583480 26 C 4.052585 4.377411 4.430648 11.359813 4.677863 27 C 4.432774 4.465470 5.192091 11.536373 4.800258 28 C 5.526308 5.056434 6.541476 12.852861 5.662844 29 C 6.218791 5.539670 7.211679 13.937240 6.347835 30 C 5.954706 5.464547 6.689221 13.801447 6.255254 31 C 4.940247 4.905894 5.362567 12.578081 5.471473 32 H 2.099149 2.149025 6.299696 9.571797 1.081551 33 H 3.231344 2.146615 6.146477 12.253254 3.143435 34 H 3.187572 4.945538 1.946078 8.173037 4.307432 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842127 8.897609 3.348333 7.711064 8.143247 37 H 6.846201 9.068666 4.070303 5.634066 8.042651 38 H 8.040093 10.272303 5.833906 3.486967 9.063591 39 H 6.593996 8.614483 4.888416 3.493189 7.423721 40 H 5.084026 7.150200 2.517607 5.649187 6.152496 41 H 4.212684 4.502218 4.937281 10.732070 4.582513 42 H 7.168638 6.268579 8.285431 14.940509 7.177299 43 H 6.750391 6.149132 7.447539 14.710358 7.029476 44 H 3.252660 3.966347 4.092030 10.983479 4.115276 45 H 2.499607 4.181590 2.757097 9.226321 3.733251 46 H 5.616737 6.922439 2.988375 9.630102 6.632277 47 H 6.621222 7.907316 3.466604 10.528610 7.723572 48 H 6.082934 6.931983 4.178299 11.320471 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199323 4.781319 4.814832 3.912039 4.671489 18 C 6.650005 4.379670 4.270402 3.668769 4.344785 19 C 10.339995 8.969260 8.934647 8.918503 9.256075 20 C 7.357540 5.361034 5.284902 4.931626 5.474777 21 C 8.350053 6.404419 6.529801 6.143835 6.764961 22 C 9.225836 7.485396 7.597318 7.341610 7.879002 23 C 9.221972 7.678020 7.633454 7.540952 7.927165 24 C 8.330896 6.832264 6.601540 6.595637 6.864930 25 C 7.356113 5.632158 5.345023 5.233722 5.555889 26 C 3.298954 2.513351 1.523504 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768735 4.660625 29 C 4.694485 5.077069 4.349244 5.121834 5.100187 30 C 4.385033 4.390930 3.847890 4.419906 4.641342 31 C 3.694947 3.108596 2.562016 3.122310 3.617982 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862499 3.565363 4.867867 5.896551 34 H 4.319610 2.641005 1.922197 2.495932 3.092947 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120562 5.739824 5.874177 4.948420 5.670949 37 H 8.597329 6.555506 6.819621 6.309422 7.043487 38 H 10.066361 8.347897 8.559983 8.273918 8.859050 39 H 8.575987 7.290262 6.944083 7.072389 7.207161 40 H 6.800474 5.141241 4.625509 4.606919 4.781931 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065529 43 H 5.046052 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484479 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544727 7.379527 28 C 6.126220 8.528824 7.910998 11.881645 8.759516 29 C 6.573416 8.982524 8.552615 12.926350 9.551940 30 C 5.866609 8.207759 7.960502 12.739919 9.094976 31 C 4.524248 6.845511 6.606873 11.496174 7.764936 32 H 6.725865 7.877746 6.987797 8.813952 7.070893 33 H 5.727966 7.630216 7.210913 11.262518 8.065103 34 H 2.456059 4.205527 3.190602 7.111628 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029577 2.682802 4.594298 2.149950 41 H 4.890214 7.137727 6.282736 9.783460 6.917243 42 H 7.638276 10.049651 9.629616 13.945273 10.622946 43 H 6.510044 8.764538 8.659184 13.630699 9.868275 44 H 3.390485 5.145703 5.013302 9.889692 6.133424 45 H 2.544600 3.911666 3.527761 8.134135 4.477006 46 H 2.764363 4.799046 4.188168 8.566983 5.082378 47 H 2.690587 4.481870 4.391372 9.420250 5.574251 48 H 3.434103 5.704703 5.401275 10.236051 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038606 9.082124 9.040802 7.933320 6.720640 27 C 8.709896 9.620532 9.380320 8.159963 7.072466 28 C 10.092787 11.004234 10.740706 9.499033 8.435225 29 C 10.848357 11.859514 11.722818 10.536132 9.391044 30 C 10.325778 11.436403 11.462140 10.369929 9.136571 31 C 8.970671 10.104618 10.190677 9.150101 7.885565 32 H 7.840361 8.285853 8.018265 7.258125 6.753698 33 H 9.088091 10.046863 10.095829 9.184216 8.130600 34 H 5.124170 6.015106 5.859970 4.742178 3.554200 35 H 6.800229 8.070055 8.399887 7.542157 6.167022 36 H 2.929707 4.249391 5.271431 5.282838 4.286893 37 H 1.085299 2.133443 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265336 9.061315 8.689749 7.417597 6.431390 42 H 11.926130 12.926465 12.761287 11.554240 10.430777 43 H 11.052192 12.215069 12.324289 11.278340 10.012389 44 H 7.098570 8.256951 8.569977 7.791016 6.554285 45 H 5.418195 6.521683 6.823475 6.103170 4.910162 46 H 6.438662 7.423650 7.301251 6.143071 4.914300 47 H 6.771786 7.924891 8.077515 7.111249 5.801530 48 H 7.828308 8.929713 8.929470 7.816227 6.535092 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645098 6.483819 7.257127 7.265021 33 H 3.118533 3.594320 4.004602 4.031077 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295130 8.312990 9.599299 10.021860 9.202090 37 H 8.338144 9.150196 10.519400 11.160757 10.513853 38 H 10.060637 10.644272 12.029939 12.855633 12.386494 39 H 8.159268 8.201712 9.487550 10.617614 10.592933 40 H 5.900325 6.136300 7.476976 8.482157 8.319582 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653666 4.738858 5.444904 5.226986 47 H 4.006636 4.726722 5.642015 5.964145 5.410572 48 H 2.663787 3.188633 3.929215 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937911 4.899512 0.000000 35 H 2.823116 7.116702 4.801458 3.496261 0.000000 36 H 7.842291 8.677265 8.559014 5.246698 5.201356 37 H 9.136175 8.297900 9.273520 5.652433 6.812388 38 H 11.039092 9.039983 10.892954 7.038724 8.940029 39 H 9.449517 7.313836 9.450632 5.027406 8.081429 40 H 7.127287 6.394587 7.532494 2.767096 5.623233 41 H 3.368335 5.285890 4.134753 3.165038 4.518034 42 H 3.389608 8.044768 4.798040 6.928784 6.055454 43 H 2.134963 8.059014 4.132742 6.554556 4.565498 44 H 2.791908 5.150434 2.706498 3.631942 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017898 46 H 4.248060 7.374728 6.209542 2.666759 3.061480 47 H 4.429977 8.567313 6.828813 3.905826 2.517679 48 H 3.069203 7.874699 5.717749 3.760578 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310159 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297343 4.956761 4.300709 0.000000 40 H 4.757466 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816721 10.106709 7.357334 5.450501 42 H 11.084970 12.244102 13.927749 11.594663 9.501870 43 H 9.709107 11.156561 13.133677 11.554010 9.237520 44 H 6.037538 7.109350 9.066304 8.305709 6.107513 45 H 4.817813 5.517129 7.341654 6.676245 4.594673 46 H 5.810668 6.875697 8.450145 6.369323 4.032654 47 H 5.372541 6.960226 8.855907 7.529345 5.142447 48 H 6.701201 8.108443 9.920199 8.081974 5.695523 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492816 6.401561 6.062542 4.763050 4.394182 47 H 4.895078 6.879768 5.991000 4.921323 4.816772 48 H 3.550841 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436219719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2817 391. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2858 2398. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000139 -0.000001105 -0.000000883 2 9 -0.000000011 -0.000000369 -0.000000243 3 9 0.000001072 0.000001372 0.000000571 4 8 0.000000253 0.000000330 0.000000135 5 7 -0.000000607 0.000000569 0.000000490 6 7 -0.000000706 0.000000253 0.000000742 7 7 -0.000001154 0.000000943 0.000000959 8 7 0.000000073 -0.000000426 -0.000000226 9 7 -0.000000199 0.000000123 0.000000189 10 6 -0.000001176 0.000000671 0.000001283 11 6 -0.000000800 0.000000441 0.000000728 12 6 -0.000000580 -0.000000177 0.000000202 13 6 0.000000177 0.000000223 -0.000000005 14 6 0.000000279 -0.000000428 -0.000000418 15 6 0.000000977 -0.000000209 -0.000000599 16 6 0.000000115 -0.000000572 -0.000000508 17 6 -0.000000132 -0.000001141 -0.000000789 18 6 -0.000000074 -0.000000668 -0.000000515 19 6 -0.000000238 -0.000000122 0.000000169 20 6 -0.000000134 -0.000000506 -0.000000347 21 6 -0.000000419 -0.000000750 -0.000000486 22 6 -0.000000425 -0.000000617 -0.000000251 23 6 -0.000000251 -0.000000112 -0.000000129 24 6 0.000000079 0.000000084 -0.000000052 25 6 0.000000097 -0.000000118 -0.000000089 26 6 0.000000307 0.000000288 0.000000132 27 6 0.000000610 0.000000745 0.000000278 28 6 0.000000709 0.000000951 0.000000481 29 6 0.000000674 0.000000763 0.000000250 30 6 0.000000410 0.000000308 0.000000033 31 6 0.000000168 0.000000110 0.000000065 32 1 -0.000001100 0.000001005 0.000001335 33 1 -0.000000708 0.000000423 0.000000741 34 1 0.000000161 0.000000205 0.000000072 35 1 0.000000151 -0.000000569 -0.000000553 36 1 -0.000000382 -0.000001424 -0.000000909 37 1 -0.000000667 -0.000001087 -0.000000560 38 1 -0.000000692 -0.000000817 -0.000000319 39 1 0.000000307 0.000000393 0.000000181 40 1 0.000000352 0.000000113 -0.000000070 41 1 0.000000660 0.000000919 0.000000390 42 1 0.000000810 0.000000931 0.000000349 43 1 0.000000310 0.000000130 -0.000000042 44 1 -0.000000595 -0.000000283 0.000000048 45 1 -0.000000614 -0.000000245 0.000000079 46 1 0.000001000 0.000000029 -0.000000478 47 1 0.000001006 -0.000000516 -0.000000884 48 1 0.000001049 -0.000000063 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 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 0.000000211 RMS 0.000000042 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 1.91D-11 DEPred=-1.19D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.39492241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.705090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972146 6.683888 2 9 0 -2.022717 10.800282 2.799958 3 9 0 2.363363 9.401678 -0.057874 4 8 0 1.083671 8.433647 4.451400 5 7 0 1.115800 11.188037 5.100696 6 7 0 2.092486 10.915206 5.989028 7 7 0 2.736808 12.567197 4.584379 8 7 0 -0.483742 7.382290 6.488684 9 7 0 3.757604 4.217031 11.984184 10 6 0 3.038564 11.767003 5.638110 11 6 0 1.518604 12.169527 4.271781 12 6 0 -0.113287 10.433297 5.104931 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348429 8.333689 4.370285 15 6 0 -1.349777 7.107164 3.450946 16 6 0 -1.467935 7.888966 5.800947 17 6 0 -2.181498 7.280204 8.044549 18 6 0 -0.860940 7.037300 7.767577 19 6 0 2.977488 4.699675 11.271013 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110906 6.377415 10.061344 22 6 0 0.818114 5.803924 10.912879 23 6 0 2.015366 5.291656 10.394972 24 6 0 2.267372 5.364758 9.019360 25 6 0 1.329196 5.937566 8.175650 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172048 9.309958 1.960959 28 6 0 1.278450 9.746384 0.649448 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815979 10.874530 0.793110 31 6 0 -0.919921 10.436966 2.102816 32 1 0 3.979974 11.816141 6.168286 33 1 0 0.898763 12.558110 3.475569 34 1 0 0.937439 8.020063 5.322185 35 1 0 -2.212718 8.960729 4.132438 36 1 0 -2.731542 7.071931 8.950879 37 1 0 -1.022416 6.792077 10.479769 38 1 0 0.628992 5.756742 11.979933 39 1 0 3.195408 4.970031 8.619770 40 1 0 1.519389 5.989279 7.109470 41 1 0 1.954083 8.706428 2.404513 42 1 0 0.422940 10.848265 -0.982148 43 1 0 -1.610941 11.481366 0.373716 44 1 0 -0.936751 11.089832 4.817266 45 1 0 -0.268734 10.108205 6.135432 46 1 0 -0.459625 6.501012 3.633324 47 1 0 -2.235845 6.493273 3.632622 48 1 0 -1.352881 7.413208 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895323 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240032 4.786257 0.000000 5 N 5.428728 3.910760 5.599852 2.830068 0.000000 6 N 5.889401 5.207521 6.239324 3.088712 1.348142 7 N 7.615164 5.381379 5.631207 4.453851 2.190053 8 N 2.554264 5.259070 7.418986 2.777167 4.355313 9 N 9.345454 12.692570 13.184675 9.037290 10.146747 10 C 7.175849 5.882706 6.204426 4.042419 2.078711 11 C 6.595884 4.072107 5.207736 3.765399 1.346356 12 C 4.081847 3.015544 5.818298 2.420416 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840994 15 C 3.714441 3.809955 5.600359 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248518 17 C 1.714133 6.318378 9.529201 4.990237 5.899966 18 C 2.541608 6.339321 8.787724 4.090027 5.314919 19 C 8.186564 11.574897 12.281273 8.002263 9.145356 20 C 3.981020 7.626403 9.492824 4.770566 6.023319 21 C 4.698409 8.714615 10.847431 6.093158 7.018185 22 C 6.072019 9.942505 11.648564 6.981165 7.928352 23 C 6.761970 10.214466 11.237231 6.787209 7.975330 24 C 6.292199 9.307564 9.934894 5.628986 7.112849 25 C 4.977259 7.986200 8.992246 4.490071 6.088376 26 C 5.254870 2.374472 3.622399 2.352800 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825726 3.615655 2.348484 4.938827 5.162390 30 C 6.908506 2.342898 3.605784 4.790581 4.731316 31 C 5.588268 1.354314 4.064524 3.680152 3.700750 32 H 7.951304 6.957723 6.870817 4.772582 3.120538 33 H 6.798850 3.475839 4.959166 4.242361 2.136643 34 H 4.129963 4.780562 5.734732 0.975039 3.180712 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449983 7.227507 10.608648 6.054372 6.824095 37 H 4.422724 8.720425 11.371695 6.593298 7.268484 38 H 6.770982 10.804666 12.696551 8.003209 8.778374 39 H 7.117950 9.751455 9.779228 5.816475 7.441254 40 H 4.918265 7.366421 7.982956 3.637323 5.587946 41 H 6.558436 4.511712 2.591184 2.240932 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131598 43 H 7.345498 2.553446 4.506269 5.759951 5.464934 44 H 4.159686 2.309263 6.124346 3.357273 2.074354 45 H 3.480430 3.831555 6.766399 2.732967 2.038050 46 H 4.210521 4.649891 5.477962 2.605012 5.157844 47 H 3.467500 4.391934 6.575051 3.931238 5.952275 48 H 4.608119 3.475543 4.880061 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400920 6.393870 0.000000 9 N 9.142214 11.203768 7.629444 0.000000 10 C 1.320517 1.357098 5.688218 9.888972 0.000000 11 C 2.202635 1.319045 5.642844 11.302057 2.083065 12 C 2.424727 3.598270 3.370556 10.047383 3.463700 13 C 3.299929 4.399372 2.972981 10.018961 4.284464 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913524 3.170735 10.356369 6.764268 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975395 8.007172 2.305106 7.757364 7.291870 18 C 5.188845 7.325046 1.377267 6.860368 6.489288 19 C 8.204598 10.327967 6.484382 1.161955 9.037724 20 C 5.575143 7.814140 2.460772 5.391484 6.785918 21 C 6.483073 8.741854 3.729971 4.830108 7.650609 22 C 7.210654 9.459025 4.874379 3.508066 8.265101 23 C 7.144410 9.339002 5.086785 2.591488 8.099678 24 C 6.326213 8.471396 4.247751 3.511161 7.281232 25 C 5.490066 7.670111 2.867024 4.833461 6.583570 26 C 4.052576 4.377408 4.430649 11.359819 4.677856 27 C 4.432761 4.465469 5.192093 11.536380 4.800250 28 C 5.526293 5.056429 6.541478 12.852868 5.662831 29 C 6.218777 5.539660 7.211680 13.937247 6.347820 30 C 5.954695 5.464535 6.689221 13.801453 6.255241 31 C 4.940238 4.905885 5.362567 12.578087 5.471463 32 H 2.099149 2.149025 6.299718 9.571865 1.081551 33 H 3.231344 2.146615 6.146486 12.253290 3.143435 34 H 3.187580 4.945555 1.946080 8.173043 4.307447 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842117 8.897591 3.348333 7.711058 8.143234 37 H 6.846135 9.068595 4.070293 5.634068 8.042582 38 H 8.040056 10.272264 5.833901 3.486968 9.063553 39 H 6.594115 8.614617 4.888422 3.493187 7.423863 40 H 5.084151 7.150329 2.517615 5.649187 6.152633 41 H 4.212672 4.502223 4.937285 10.732077 4.582507 42 H 7.168624 6.268568 8.285431 14.940516 7.177283 43 H 6.750381 6.149117 7.447539 14.710365 7.029462 44 H 3.252661 3.966344 4.092031 10.983492 4.115274 45 H 2.499609 4.181589 2.757105 9.226334 3.733251 46 H 5.616736 6.922449 2.988363 9.630081 6.632282 47 H 6.621223 7.907318 3.466598 10.528594 7.723575 48 H 6.082927 6.931981 4.178291 11.320454 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520202 1.502948 2.479452 17 C 7.199307 4.781302 4.814825 3.912039 4.671497 18 C 6.650005 4.379665 4.270399 3.668768 4.344783 19 C 10.340033 8.969275 8.934653 8.918502 9.256062 20 C 7.357553 5.361035 5.284903 4.931625 5.474770 21 C 8.350024 6.404390 6.529783 6.143828 6.764961 22 C 9.225821 7.485377 7.597305 7.341604 7.878999 23 C 9.222004 7.678032 7.633459 7.540950 7.927153 24 C 8.330969 6.832304 6.601563 6.595640 6.864909 25 C 7.356182 5.632200 5.345048 5.233726 5.555869 26 C 3.298953 2.513350 1.523503 2.534425 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660627 29 C 4.694481 5.077069 4.349244 5.121834 5.100189 30 C 4.385025 4.390929 3.847890 4.419905 4.641345 31 C 3.694939 3.108595 2.562015 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614542 7.613451 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319624 2.641008 1.922198 2.495931 3.092940 35 H 4.923268 2.742592 2.168247 1.093959 2.155181 36 H 8.120541 5.739804 5.874170 4.948421 5.670959 37 H 8.597260 6.555447 6.819587 6.309410 7.043494 38 H 10.066322 8.347862 8.559961 8.273910 8.859051 39 H 8.576097 7.290325 6.944120 7.072395 7.207134 40 H 6.800584 5.141314 4.625555 4.606926 4.781901 41 H 3.958458 3.814230 2.720999 3.861319 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065532 43 H 5.046041 5.072062 4.696866 5.094050 5.354549 44 H 2.737164 1.091734 2.187177 2.822339 4.230728 45 H 3.304061 1.091687 2.177099 2.725875 4.169097 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756233 10.303393 6.767302 27 C 4.871779 7.237143 6.558568 10.544735 7.379528 28 C 6.126220 8.528822 7.910997 11.881652 8.759517 29 C 6.573415 8.982520 8.552613 12.926357 9.551940 30 C 5.866607 8.207752 7.960499 12.739925 9.094976 31 C 4.524245 6.845503 6.606869 11.496180 7.764935 32 H 6.725871 7.877742 6.987811 8.814017 7.070921 33 H 5.727961 7.630195 7.210910 11.262551 8.065111 34 H 2.456059 4.205523 3.190601 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282738 9.783468 6.917246 42 H 7.638274 10.049647 9.629615 13.945280 10.622947 43 H 6.510040 8.764529 8.659180 13.630705 9.868273 44 H 3.390476 5.145679 5.013292 9.889703 6.133422 45 H 2.544599 3.911647 3.527756 8.134147 4.477007 46 H 2.764362 4.799051 4.188163 8.566963 5.082367 47 H 2.690591 4.481887 4.391375 9.420236 5.574248 48 H 3.434104 5.704710 5.401272 10.236036 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038590 9.082112 9.040807 7.933342 6.720663 27 C 8.709880 9.620520 9.380325 8.159986 7.072489 28 C 10.092772 11.004223 10.740711 9.499055 8.435246 29 C 10.848341 11.859503 11.722823 10.536153 9.391064 30 C 10.325761 11.436391 11.462144 10.369949 9.136590 31 C 8.970654 10.104605 10.190681 9.150121 7.885584 32 H 7.840340 8.285848 8.018320 7.258235 6.753797 33 H 9.088061 10.046846 10.095855 9.184281 8.130660 34 H 5.124154 6.015095 5.859974 4.742201 3.554227 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929713 4.249394 5.271425 5.282828 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265322 9.061305 8.689756 7.417622 6.431415 42 H 11.926115 12.926453 12.761292 11.554261 10.430797 43 H 11.052175 12.215057 12.324292 11.278359 10.012407 44 H 7.098538 8.256929 8.569985 7.791051 6.554319 45 H 5.418163 6.521662 6.823484 6.103209 4.910204 46 H 6.438659 7.423643 7.301233 6.143043 4.914273 47 H 6.771799 7.924898 8.077503 7.111220 5.801502 48 H 7.828306 8.929708 8.929456 7.816207 6.535073 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654286 5.645087 6.483803 7.257109 7.265006 33 H 3.118538 3.594331 4.004612 4.031080 3.601439 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202083 37 H 8.338111 9.150165 10.519369 11.160725 10.513820 38 H 10.060616 10.644251 12.029918 12.855612 12.386473 39 H 8.159304 8.201751 9.487587 10.617650 10.592967 40 H 5.900366 6.136344 7.477016 8.482194 8.319617 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487680 5.711454 6.130628 5.424678 46 H 3.320382 3.653674 4.738867 5.444913 5.226994 47 H 4.006636 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188630 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514533 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937926 4.899526 0.000000 35 H 2.823113 7.116705 4.801452 3.496261 0.000000 36 H 7.842282 8.677257 8.558989 5.246694 5.201356 37 H 9.136141 8.297832 9.273451 5.652403 6.812377 38 H 11.039070 9.039946 10.892914 7.038705 8.940023 39 H 9.449550 7.313997 9.450732 5.027444 8.081439 40 H 7.127323 6.394735 7.532592 2.767153 5.623242 41 H 3.368335 5.285881 4.134769 3.165039 4.518034 42 H 3.389609 8.044749 4.798043 6.928784 6.055451 43 H 2.134963 8.058998 4.132733 6.554556 4.565495 44 H 2.791909 5.150434 2.706493 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017907 46 H 4.248066 7.374732 6.209552 2.666750 3.061480 47 H 4.429975 8.567317 6.828812 3.905822 2.517676 48 H 3.069205 7.874693 5.717750 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310181 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816692 10.106690 7.357375 5.450548 42 H 11.084966 12.244071 13.927728 11.594699 9.501906 43 H 9.709098 11.156528 13.133655 11.554042 9.237552 44 H 6.037512 7.109288 9.066267 8.305766 6.107574 45 H 4.817792 5.517065 7.341617 6.676305 4.594746 46 H 5.810676 6.875701 8.450143 6.369287 4.032612 47 H 5.372561 6.960252 8.855923 7.529304 5.142398 48 H 6.701211 8.108446 9.920198 8.081949 5.695496 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492824 6.401570 6.062549 4.763049 4.394181 47 H 4.895080 6.879767 5.990998 4.921319 4.816775 48 H 3.550836 5.138577 4.553027 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434802388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000016 0.000012 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000123 -0.000001208 -0.000000812 2 9 -0.000000109 -0.000000277 -0.000000224 3 9 0.000000981 0.000001391 0.000000636 4 8 0.000000282 0.000000423 0.000000204 5 7 -0.000000811 -0.000000057 0.000000626 6 7 -0.000001018 0.000000724 0.000000762 7 7 -0.000000808 0.000000743 0.000001281 8 7 0.000000110 -0.000000342 -0.000000499 9 7 -0.000000283 0.000000062 0.000000225 10 6 -0.000000811 0.000000860 0.000000902 11 6 -0.000000866 0.000000600 0.000000882 12 6 -0.000000360 0.000000048 0.000000113 13 6 -0.000000013 -0.000000156 0.000000008 14 6 0.000000365 -0.000000231 -0.000000433 15 6 0.000000781 -0.000000249 -0.000000599 16 6 0.000000120 -0.000000618 -0.000000504 17 6 -0.000000301 -0.000001092 -0.000000739 18 6 -0.000000118 -0.000000708 -0.000000428 19 6 -0.000000236 0.000000120 -0.000000060 20 6 -0.000000135 -0.000000515 -0.000000392 21 6 -0.000000451 -0.000000819 -0.000000313 22 6 -0.000000522 -0.000000618 -0.000000280 23 6 -0.000000088 -0.000000310 0.000000019 24 6 0.000000134 0.000000060 0.000000090 25 6 0.000000162 -0.000000032 -0.000000163 26 6 0.000000316 0.000000306 0.000000034 27 6 0.000000544 0.000000740 0.000000359 28 6 0.000000830 0.000000972 0.000000267 29 6 0.000000676 0.000000729 0.000000310 30 6 0.000000361 0.000000320 0.000000104 31 6 0.000000273 0.000000084 -0.000000145 32 1 -0.000001192 0.000000969 0.000001298 33 1 -0.000000766 0.000000483 0.000000662 34 1 0.000000205 0.000000190 0.000000062 35 1 0.000000225 -0.000000575 -0.000000509 36 1 -0.000000408 -0.000001369 -0.000000940 37 1 -0.000000649 -0.000001140 -0.000000555 38 1 -0.000000715 -0.000000835 -0.000000323 39 1 0.000000324 0.000000427 0.000000157 40 1 0.000000392 0.000000120 -0.000000074 41 1 0.000000661 0.000000905 0.000000422 42 1 0.000000823 0.000000935 0.000000343 43 1 0.000000311 0.000000139 -0.000000041 44 1 -0.000000633 -0.000000300 0.000000097 45 1 -0.000000642 -0.000000319 0.000000065 46 1 0.000001071 0.000000011 -0.000000459 47 1 0.000001069 -0.000000503 -0.000000891 48 1 0.000001044 -0.000000087 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000047 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= 1.91D-11 DEPred=-1.71D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.05525837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 -0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14375 D1 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00001 -0.00001 3.11795 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 -0.00000 -0.00000 -3.11005 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 -0.00001 -0.00001 -1.58682 D15 2.55026 -0.00000 0.00000 -0.00001 -0.00001 2.55026 D16 0.50799 -0.00000 0.00000 -0.00001 -0.00001 0.50798 D17 1.50695 0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00001 -0.00001 -0.63916 D19 -2.68143 -0.00000 0.00000 -0.00001 -0.00001 -2.68144 D20 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12471 0.00000 0.00000 0.00001 0.00001 -3.12470 D28 0.01283 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89636 -0.00000 0.00000 -0.00001 -0.00001 0.89635 D31 3.01551 -0.00000 0.00000 -0.00001 -0.00001 3.01551 D32 -1.15455 -0.00000 0.00000 -0.00001 -0.00001 -1.15456 D33 3.02986 -0.00000 0.00000 -0.00001 -0.00001 3.02986 D34 -1.13416 0.00000 0.00000 -0.00001 -0.00001 -1.13417 D35 0.97896 0.00000 0.00000 -0.00001 -0.00001 0.97895 D36 -1.16442 -0.00000 0.00000 -0.00001 -0.00001 -1.16443 D37 0.95474 -0.00000 0.00000 -0.00001 -0.00001 0.95473 D38 3.06786 -0.00000 0.00000 -0.00001 -0.00001 3.06785 D39 -1.04155 0.00000 0.00000 -0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00000 -0.00000 1.08681 D41 -3.13241 0.00000 0.00000 -0.00000 -0.00000 -3.13242 D42 3.12619 0.00000 0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00000 -0.00000 -1.02862 D44 1.03534 0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 0.00000 0.00000 -0.00000 -0.00000 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D47 -1.06996 -0.00000 0.00000 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-1.77702 D66 1.33855 0.00000 0.00000 0.00002 0.00002 1.33857 D67 0.29797 0.00000 0.00000 0.00002 0.00002 0.29799 D68 -2.86962 0.00000 0.00000 0.00002 0.00002 -2.86961 D69 -0.01263 -0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10205 0.00000 0.00000 0.00001 0.00001 3.10206 D72 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D73 2.87204 0.00000 0.00000 0.00004 0.00004 2.87208 D74 -0.27223 0.00000 0.00000 0.00004 0.00004 -0.27218 D75 -0.28725 0.00000 0.00000 0.00004 0.00004 -0.28720 D76 2.85167 0.00000 0.00000 0.00004 0.00004 2.85172 D77 3.12732 0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00000 0.00000 -0.03457 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00000 0.00000 3.10967 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D82 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.871774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961298 7.972128 6.683884 2 9 0 -2.022714 10.800298 2.799960 3 9 0 2.363348 9.401658 -0.057883 4 8 0 1.083663 8.433641 4.451396 5 7 0 1.115815 11.188024 5.100699 6 7 0 2.092492 10.915187 5.989039 7 7 0 2.736846 12.567159 4.584382 8 7 0 -0.483746 7.382301 6.488686 9 7 0 3.757621 4.217070 11.984189 10 6 0 3.038585 11.766968 5.638119 11 6 0 1.518637 12.169505 4.271780 12 6 0 -0.113281 10.433298 5.104930 13 6 0 -0.057448 9.194437 4.170706 14 6 0 -1.348438 8.333698 4.370288 15 6 0 -1.349800 7.107175 3.450946 16 6 0 -1.467942 7.888970 5.800949 17 6 0 -2.181508 7.280186 8.044543 18 6 0 -0.860946 7.037298 7.767576 19 6 0 2.977503 4.699707 11.271015 20 6 0 0.126033 6.446917 8.681544 21 6 0 -0.110934 6.377363 10.061337 22 6 0 0.818091 5.803881 10.912872 23 6 0 2.015375 5.291679 10.394973 24 6 0 2.267406 5.364836 9.019370 25 6 0 1.329225 5.937634 8.175658 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172038 9.309948 1.960954 28 6 0 1.278439 9.746373 0.649442 29 6 0 0.303692 10.525241 0.045847 30 6 0 -0.815980 10.874535 0.793109 31 6 0 -0.919922 10.436973 2.102816 32 1 0 3.979992 11.816095 6.168300 33 1 0 0.898805 12.558091 3.475563 34 1 0 0.937432 8.020062 5.322183 35 1 0 -2.212724 8.960746 4.132448 36 1 0 -2.731555 7.071906 8.950870 37 1 0 -1.022470 6.791971 10.479758 38 1 0 0.628948 5.756655 11.979921 39 1 0 3.195466 4.970159 8.619785 40 1 0 1.519438 5.989389 7.109484 41 1 0 1.954069 8.706412 2.404506 42 1 0 0.422934 10.848259 -0.982152 43 1 0 -1.610938 11.481378 0.373717 44 1 0 -0.936738 11.089842 4.817264 45 1 0 -0.268733 10.108207 6.135430 46 1 0 -0.459649 6.501019 3.633314 47 1 0 -2.235869 6.493287 3.632629 48 1 0 -1.352913 7.413221 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895340 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428749 3.910767 5.599858 2.830063 0.000000 6 N 5.889415 5.207528 6.239342 3.088714 1.348142 7 N 7.615186 5.381391 5.631209 4.453837 2.190054 8 N 2.554263 5.259071 7.418983 2.777164 4.355300 9 N 9.345456 12.692565 13.184666 9.037283 10.146713 10 C 7.175865 5.882716 6.204440 4.042413 2.078711 11 C 6.595910 4.072118 5.207734 3.765387 1.346356 12 C 4.081870 3.015544 5.818299 2.420415 1.442326 13 C 4.030192 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000782 5.875933 2.435505 3.840993 15 C 3.714426 3.809954 5.600356 2.946549 5.045223 16 C 1.736837 4.217764 7.161907 2.937455 4.248518 17 C 1.714132 6.318390 9.529201 4.990241 5.899980 18 C 2.541609 6.339328 8.787723 4.090028 5.314918 19 C 8.186566 11.574893 12.281264 8.002255 9.145323 20 C 3.981021 7.626406 9.492821 4.770564 6.023307 21 C 4.698408 8.714634 10.847444 6.093175 7.018212 22 C 6.072019 9.942519 11.648574 6.981177 7.928367 23 C 6.761972 10.214464 11.237224 6.787203 7.975302 24 C 6.292202 9.307547 9.934870 5.628960 7.112782 25 C 4.977262 7.986183 8.992223 4.490042 6.088310 26 C 5.254878 2.374472 3.622399 2.352801 3.023928 27 C 6.417188 3.623743 2.345918 2.641595 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681719 29 C 7.825732 3.615655 2.348484 4.938826 5.162398 30 C 6.908516 2.342898 3.605784 4.790581 4.731325 31 C 5.588279 1.354314 4.064524 3.680152 3.700757 32 H 7.951316 6.957733 6.870837 4.772576 3.120538 33 H 6.798881 3.475853 4.959152 4.242347 2.136643 34 H 4.129967 4.780563 5.734732 0.975039 3.180702 35 H 2.836822 2.279381 6.220426 3.353466 4.120370 36 H 2.449981 7.227520 10.608648 6.054376 6.824112 37 H 4.422724 8.720462 11.371724 6.593332 7.268550 38 H 6.770981 10.804689 12.696570 8.003230 8.778411 39 H 7.117954 9.751424 9.779188 5.816432 7.441153 40 H 4.918271 7.366389 7.982914 3.637266 5.587839 41 H 6.558436 4.511712 2.591184 2.240930 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131606 43 H 7.345510 2.553445 4.506269 5.759951 5.464942 44 H 4.159718 2.309263 6.124344 3.357273 2.074355 45 H 3.480451 3.831553 6.766401 2.732968 2.038050 46 H 4.210509 4.649887 5.477951 2.605013 5.157841 47 H 3.467474 4.391937 6.575051 3.931240 5.952275 48 H 4.608104 3.475538 4.880065 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400902 6.393852 0.000000 9 N 9.142169 11.203709 7.629445 0.000000 10 C 1.320518 1.357098 5.688197 9.888911 0.000000 11 C 2.202635 1.319046 5.642830 11.302014 2.083065 12 C 2.424727 3.598270 3.370551 10.047367 3.463701 13 C 3.299933 4.399370 2.972978 10.018954 4.284464 14 C 4.596134 5.887068 2.477995 10.049376 5.713205 15 C 5.726451 6.913521 3.170743 10.356384 6.764268 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975400 8.007184 2.305106 7.757366 7.291876 18 C 5.188836 7.325039 1.377267 6.860369 6.489276 19 C 8.204554 10.327912 6.484383 1.161955 9.037666 20 C 5.575122 7.814118 2.460772 5.391485 6.785893 21 C 6.483097 8.741879 3.729976 4.830107 7.650631 22 C 7.210664 9.459034 4.874383 3.508065 8.265108 23 C 7.144372 9.338956 5.086786 2.591488 8.099629 24 C 6.326128 8.471301 4.247748 3.511162 7.281130 25 C 5.489983 7.670023 2.867019 4.833462 6.583475 26 C 4.052587 4.377412 4.430648 11.359813 4.677864 27 C 4.432775 4.465470 5.192091 11.536372 4.800260 28 C 5.526310 5.056435 6.541476 12.852860 5.662845 29 C 6.218793 5.539671 7.211679 13.937239 6.347837 30 C 5.954708 5.464548 6.689221 13.801446 6.255256 31 C 4.940249 4.905896 5.362567 12.578081 5.471475 32 H 2.099149 2.149025 6.299694 9.571792 1.081551 33 H 3.231344 2.146615 6.146476 12.253252 3.143435 34 H 3.187571 4.945536 1.946078 8.173037 4.307431 35 H 5.079533 6.140741 3.321553 10.945196 6.141512 36 H 6.842125 8.897608 3.348333 7.711064 8.143245 37 H 6.846200 9.068666 4.070303 5.634066 8.042650 38 H 8.040092 10.272301 5.833906 3.486966 9.063589 39 H 6.593992 8.614477 4.888416 3.493190 7.423715 40 H 5.084022 7.150195 2.517606 5.649187 6.152491 41 H 4.212686 4.502217 4.937281 10.732069 4.582513 42 H 7.168640 6.268580 8.285431 14.940508 7.177301 43 H 6.750393 6.149133 7.447539 14.710358 7.029478 44 H 3.252659 3.966348 4.092031 10.983479 4.115276 45 H 2.499606 4.181590 2.757097 9.226321 3.733250 46 H 5.616737 6.922438 2.988376 9.630103 6.632277 47 H 6.621222 7.907316 3.466604 10.528610 7.723572 48 H 6.082936 6.931984 4.178299 11.320472 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199323 4.781319 4.814832 3.912039 4.671489 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.339993 8.969260 8.934646 8.918503 9.256076 20 C 7.357539 5.361034 5.284902 4.931626 5.474777 21 C 8.350052 6.404420 6.529801 6.143835 6.764961 22 C 9.225835 7.485396 7.597318 7.341610 7.879002 23 C 9.221970 7.678020 7.633454 7.540952 7.927166 24 C 8.330893 6.832263 6.601540 6.595637 6.864930 25 C 7.356110 5.632157 5.345023 5.233722 5.555890 26 C 3.298954 2.513351 1.523504 2.534425 2.996705 27 C 3.692847 3.577505 2.531399 3.620877 3.664962 28 C 4.364699 4.718063 3.806380 4.768735 4.660625 29 C 4.694487 5.077070 4.349244 5.121834 5.100187 30 C 4.385035 4.390930 3.847891 4.419906 4.641342 31 C 3.694948 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862499 3.565363 4.867868 5.896551 34 H 4.319609 2.641005 1.922197 2.495932 3.092947 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120562 5.739824 5.874177 4.948420 5.670949 37 H 8.597330 6.555507 6.819622 6.309422 7.043487 38 H 10.066360 8.347898 8.559983 8.273918 8.859050 39 H 8.575982 7.290261 6.944082 7.072389 7.207162 40 H 6.800470 5.141240 4.625508 4.606919 4.781932 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527210 6.124727 5.433032 6.173280 6.065530 43 H 5.046053 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037630 4.212890 2.775798 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172277 1.093154 48 H 5.862121 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484480 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303386 6.767302 27 C 4.871779 7.237145 6.558569 10.544727 7.379526 28 C 6.126220 8.528824 7.910998 11.881644 8.759515 29 C 6.573417 8.982525 8.552615 12.926349 9.551940 30 C 5.866610 8.207759 7.960502 12.739918 9.094976 31 C 4.524249 6.845511 6.606873 11.496174 7.764936 32 H 6.725863 7.877744 6.987795 8.813947 7.070890 33 H 5.727966 7.630216 7.210913 11.262515 8.065102 34 H 2.456059 4.205526 3.190601 7.111627 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603313 2.937508 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880389 4.631824 2.673887 3.406765 40 H 3.774270 4.029577 2.682802 4.594298 2.149950 41 H 4.890214 7.137726 6.282736 9.783459 6.917242 42 H 7.638276 10.049651 9.629616 13.945272 10.622946 43 H 6.510045 8.764538 8.659185 13.630698 9.868275 44 H 3.390485 5.145704 5.013302 9.889691 6.133424 45 H 2.544600 3.911665 3.527761 8.134135 4.477006 46 H 2.764363 4.799046 4.188168 8.566984 5.082379 47 H 2.690587 4.481869 4.391372 9.420250 5.574251 48 H 3.434103 5.704703 5.401275 10.236052 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038607 9.082124 9.040802 7.933320 6.720640 27 C 8.709896 9.620531 9.380319 8.159962 7.072465 28 C 10.092787 11.004234 10.740705 9.499032 8.435224 29 C 10.848357 11.859514 11.722817 10.536131 9.391043 30 C 10.325778 11.436403 11.462140 10.369928 9.136571 31 C 8.970672 10.104619 10.190677 9.150101 7.885564 32 H 7.840358 8.285849 8.018260 7.258119 6.753693 33 H 9.088091 10.046862 10.095827 9.184214 8.130597 34 H 5.124170 6.015107 5.859969 4.742177 3.554199 35 H 6.800229 8.070055 8.399887 7.542157 6.167022 36 H 2.929707 4.249391 5.271431 5.282839 4.286893 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061315 8.689748 7.417596 6.431388 42 H 11.926130 12.926465 12.761287 11.554239 10.430776 43 H 11.052192 12.215070 12.324289 11.278339 10.012389 44 H 7.098571 8.256951 8.569977 7.791015 6.554284 45 H 5.418196 6.521684 6.823474 6.103169 4.910161 46 H 6.438662 7.423650 7.301252 6.143072 4.914302 47 H 6.771786 7.924891 8.077515 7.111249 5.801531 48 H 7.828308 8.929714 8.929470 7.816228 6.535093 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654295 5.645099 6.483821 7.257129 7.265023 33 H 3.118534 3.594319 4.004602 4.031078 3.601444 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295130 8.312990 9.599299 10.021860 9.202091 37 H 8.338145 9.150197 10.519401 11.160758 10.513854 38 H 10.060638 10.644272 12.029939 12.855633 12.386495 39 H 8.159267 8.201711 9.487548 10.617613 10.592932 40 H 5.900324 6.136299 7.476975 8.482156 8.319581 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653665 4.738857 5.444903 5.226986 47 H 4.006636 4.726722 5.642015 5.964145 5.410572 48 H 2.663788 3.188634 3.929216 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113093 4.158738 0.000000 34 H 4.433458 4.937910 4.899511 0.000000 35 H 2.823117 7.116702 4.801459 3.496261 0.000000 36 H 7.842291 8.677263 8.559015 5.246698 5.201355 37 H 9.136176 8.297899 9.273521 5.652434 6.812389 38 H 11.039092 9.039980 10.892954 7.038724 8.940029 39 H 9.449516 7.313829 9.450629 5.027405 8.081429 40 H 7.127286 6.394581 7.532491 2.767094 5.623232 41 H 3.368335 5.285891 4.134752 3.165038 4.518034 42 H 3.389608 8.044770 4.798041 6.928784 6.055454 43 H 2.134963 8.059015 4.132744 6.554556 4.565499 44 H 2.791908 5.150434 2.706499 3.631942 2.574911 45 H 4.098062 4.579261 3.799996 2.544908 3.017897 46 H 4.248059 7.374727 6.209541 2.666759 3.061480 47 H 4.429977 8.567313 6.828814 3.905826 2.517679 48 H 3.069203 7.874700 5.717749 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310158 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297343 4.956761 4.300709 0.000000 40 H 4.757466 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816721 10.106709 7.357332 5.450499 42 H 11.084971 12.244103 13.927749 11.594662 9.501869 43 H 9.709108 11.156563 13.133678 11.554009 9.237519 44 H 6.037539 7.109352 9.066306 8.305708 6.107511 45 H 4.817812 5.517130 7.341655 6.676243 4.594671 46 H 5.810669 6.875698 8.450145 6.369324 4.032655 47 H 5.372541 6.960225 8.855907 7.529345 5.142448 48 H 6.701201 8.108443 9.920199 8.081975 5.695524 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492815 6.401561 6.062542 4.763050 4.394182 47 H 4.895078 6.879769 5.991001 4.921323 4.816771 48 H 3.550842 5.138576 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436265445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000016 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2454 2212. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000115 -0.000001093 -0.000000888 2 9 0.000000012 -0.000000390 -0.000000238 3 9 0.000001084 0.000001369 0.000000561 4 8 0.000000253 0.000000315 0.000000129 5 7 -0.000000656 0.000000719 0.000000501 6 7 -0.000000611 0.000000107 0.000000742 7 7 -0.000001269 0.000000971 0.000001004 8 7 0.000000090 -0.000000435 -0.000000208 9 7 -0.000000191 0.000000134 0.000000181 10 6 -0.000001202 0.000000705 0.000001276 11 6 -0.000000684 0.000000383 0.000000614 12 6 -0.000000635 -0.000000216 0.000000216 13 6 0.000000218 0.000000275 -0.000000015 14 6 0.000000268 -0.000000457 -0.000000408 15 6 0.000001002 -0.000000191 -0.000000598 16 6 0.000000084 -0.000000547 -0.000000531 17 6 -0.000000143 -0.000001143 -0.000000796 18 6 -0.000000085 -0.000000663 -0.000000502 19 6 -0.000000246 -0.000000149 0.000000194 20 6 -0.000000134 -0.000000508 -0.000000324 21 6 -0.000000416 -0.000000744 -0.000000488 22 6 -0.000000398 -0.000000629 -0.000000258 23 6 -0.000000278 -0.000000084 -0.000000145 24 6 0.000000075 0.000000088 -0.000000048 25 6 0.000000107 -0.000000138 -0.000000082 26 6 0.000000291 0.000000300 0.000000141 27 6 0.000000626 0.000000745 0.000000254 28 6 0.000000692 0.000000947 0.000000513 29 6 0.000000672 0.000000771 0.000000239 30 6 0.000000420 0.000000304 0.000000024 31 6 0.000000146 0.000000116 0.000000099 32 1 -0.000001104 0.000001006 0.000001341 33 1 -0.000000700 0.000000403 0.000000756 34 1 0.000000153 0.000000201 0.000000086 35 1 0.000000142 -0.000000567 -0.000000562 36 1 -0.000000371 -0.000001436 -0.000000906 37 1 -0.000000673 -0.000001078 -0.000000564 38 1 -0.000000691 -0.000000816 -0.000000323 39 1 0.000000305 0.000000391 0.000000182 40 1 0.000000347 0.000000118 -0.000000086 41 1 0.000000660 0.000000921 0.000000385 42 1 0.000000809 0.000000930 0.000000350 43 1 0.000000311 0.000000129 -0.000000040 44 1 -0.000000598 -0.000000278 0.000000035 45 1 -0.000000615 -0.000000239 0.000000103 46 1 0.000000994 0.000000028 -0.000000480 47 1 0.000001000 -0.000000515 -0.000000883 48 1 0.000001051 -0.000000060 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000589 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 0.000000053 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -4.55D-13 DEPred=-1.87D-11 R= 2.43D-02 Trust test= 2.43D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.62295320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07679 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 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2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11005 0.00000 0.00000 0.00001 0.00001 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97791 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00001 0.00001 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.492487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961284 7.972150 6.683889 2 9 0 -2.022718 10.800280 2.799958 3 9 0 2.363365 9.401681 -0.057873 4 8 0 1.083672 8.433648 4.451401 5 7 0 1.115798 11.188039 5.100695 6 7 0 2.092485 10.915210 5.989026 7 7 0 2.736802 12.567204 4.584379 8 7 0 -0.483741 7.382289 6.488683 9 7 0 3.757601 4.217023 11.984184 10 6 0 3.038561 11.767010 5.638109 11 6 0 1.518599 12.169531 4.271780 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057442 9.194437 4.170708 14 6 0 -1.348428 8.333687 4.370285 15 6 0 -1.349773 7.107163 3.450946 16 6 0 -1.467933 7.888966 5.800947 17 6 0 -2.181496 7.280207 8.044550 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977486 4.699669 11.271013 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110902 6.377422 10.061346 22 6 0 0.818117 5.803929 10.912880 23 6 0 2.015365 5.291652 10.394972 24 6 0 2.267367 5.364746 9.019359 25 6 0 1.329192 5.937556 8.175648 26 6 0 0.054298 9.652226 2.721914 27 6 0 1.172050 9.309959 1.960960 28 6 0 1.278451 9.746386 0.649449 29 6 0 0.303699 10.525245 0.045851 30 6 0 -0.815979 10.874529 0.793110 31 6 0 -0.919920 10.436965 2.102816 32 1 0 3.979970 11.816150 6.168284 33 1 0 0.898757 12.558112 3.475568 34 1 0 0.937441 8.020064 5.322185 35 1 0 -2.212717 8.960727 4.132437 36 1 0 -2.731540 7.071936 8.950881 37 1 0 -1.022409 6.792091 10.479771 38 1 0 0.628998 5.756754 11.979935 39 1 0 3.195399 4.970011 8.619768 40 1 0 1.519381 5.989263 7.109468 41 1 0 1.954085 8.706430 2.404514 42 1 0 0.422941 10.848265 -0.982148 43 1 0 -1.610942 11.481364 0.373716 44 1 0 -0.936754 11.089830 4.817266 45 1 0 -0.268734 10.108205 6.135432 46 1 0 -0.459621 6.501011 3.633325 47 1 0 -2.235841 6.493270 3.632622 48 1 0 -1.352876 7.413206 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895319 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428724 3.910758 5.599851 2.830068 0.000000 6 N 5.889399 5.207520 6.239322 3.088712 1.348142 7 N 7.615160 5.381376 5.631207 4.453853 2.190053 8 N 2.554264 5.259069 7.418986 2.777167 4.355315 9 N 9.345454 12.692571 13.184677 9.037291 10.146753 10 C 7.175846 5.882705 6.204424 4.042421 2.078711 11 C 6.595880 4.072105 5.207736 3.765401 1.346356 12 C 4.081843 3.015543 5.818298 2.420416 1.442326 13 C 4.030182 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000778 5.875934 2.435505 3.840994 15 C 3.714444 3.809955 5.600359 2.946545 5.045222 16 C 1.736837 4.217757 7.161908 2.937455 4.248518 17 C 1.714133 6.318375 9.529201 4.990237 5.899964 18 C 2.541608 6.339320 8.787724 4.090027 5.314920 19 C 8.186563 11.574898 12.281275 8.002264 9.145362 20 C 3.981020 7.626402 9.492825 4.770566 6.023322 21 C 4.698409 8.714612 10.847429 6.093156 7.018182 22 C 6.072019 9.942503 11.648564 6.981164 7.928351 23 C 6.761970 10.214467 11.237233 6.787210 7.975335 24 C 6.292198 9.307567 9.934898 5.628990 7.112860 25 C 4.977259 7.986203 8.992250 4.490075 6.088387 26 C 5.254869 2.374471 3.622399 2.352801 3.023922 27 C 6.417184 3.623743 2.345918 2.641597 3.659001 28 C 7.585364 4.078369 1.340210 4.026917 4.681711 29 C 7.825725 3.615655 2.348484 4.938827 5.162388 30 C 6.908504 2.342898 3.605784 4.790582 4.731315 31 C 5.588266 1.354314 4.064524 3.680152 3.700749 32 H 7.951302 6.957721 6.870816 4.772583 3.120538 33 H 6.798844 3.475836 4.959167 4.242363 2.136643 34 H 4.129962 4.780562 5.734733 0.975039 3.180714 35 H 2.836820 2.279376 6.220424 3.353466 4.120371 36 H 2.449983 7.227505 10.608648 6.054372 6.824092 37 H 4.422725 8.720420 11.371692 6.593294 7.268476 38 H 6.770982 10.804663 12.696549 8.003206 8.778370 39 H 7.117950 9.751460 9.779235 5.816481 7.441269 40 H 4.918264 7.366426 7.982962 3.637331 5.587962 41 H 6.558436 4.511712 2.591184 2.240932 3.759056 42 H 8.859635 4.504206 2.590779 5.982508 6.131597 43 H 7.345495 2.553446 4.506269 5.759951 5.464932 44 H 4.159680 2.309262 6.124346 3.357273 2.074354 45 H 3.480426 3.831556 6.766399 2.732966 2.038050 46 H 4.210524 4.649891 5.477963 2.605012 5.157844 47 H 3.467504 4.391933 6.575052 3.931238 5.952275 48 H 4.608121 3.475543 4.880061 3.343427 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400924 6.393874 0.000000 9 N 9.142222 11.203779 7.629444 0.000000 10 C 1.320517 1.357098 5.688222 9.888983 0.000000 11 C 2.202635 1.319045 5.642846 11.302065 2.083065 12 C 2.424727 3.598270 3.370558 10.047386 3.463700 13 C 3.299929 4.399373 2.972982 10.018962 4.284464 14 C 4.596136 5.887071 2.477994 10.049374 5.713209 15 C 5.726449 6.913524 3.170734 10.356366 6.764269 16 C 4.676548 6.406696 1.303203 8.889420 5.947624 17 C 5.975394 8.007170 2.305106 7.757363 7.291869 18 C 5.188847 7.325048 1.377267 6.860368 6.489290 19 C 8.204606 10.327977 6.484382 1.161955 9.037735 20 C 5.575147 7.814144 2.460772 5.391484 6.785923 21 C 6.483071 8.741852 3.729971 4.830108 7.650607 22 C 7.210654 9.459026 4.874379 3.508066 8.265102 23 C 7.144417 9.339011 5.086785 2.591488 8.099687 24 C 6.326227 8.471412 4.247751 3.511161 7.281248 25 C 5.490079 7.670125 2.867025 4.833461 6.583585 26 C 4.052574 4.377408 4.430650 11.359821 4.677855 27 C 4.432759 4.465470 5.192094 11.536381 4.800249 28 C 5.526291 5.056429 6.541478 12.852869 5.662829 29 C 6.218775 5.539659 7.211680 13.937249 6.347818 30 C 5.954693 5.464533 6.689221 13.801455 6.255239 31 C 4.940236 4.905883 5.362568 12.578088 5.471461 32 H 2.099149 2.149025 6.299722 9.571879 1.081551 33 H 3.231344 2.146615 6.146487 12.253297 3.143435 34 H 3.187582 4.945558 1.946081 8.173044 4.307450 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842116 8.897588 3.348333 7.711058 8.143233 37 H 6.846127 9.068586 4.070292 5.634068 8.042573 38 H 8.040053 10.272260 5.833900 3.486968 9.063550 39 H 6.594134 8.614640 4.888422 3.493187 7.423886 40 H 5.084170 7.150349 2.517617 5.649187 6.152655 41 H 4.212670 4.502225 4.937286 10.732079 4.582507 42 H 7.168621 6.268566 8.285432 14.940518 7.177281 43 H 6.750379 6.149114 7.447538 14.710366 7.029460 44 H 3.252661 3.966344 4.092031 10.983494 4.115274 45 H 2.499609 4.181589 2.757106 9.226337 3.733251 46 H 5.616736 6.922450 2.988361 9.630078 6.632283 47 H 6.621223 7.907319 3.466597 10.528591 7.723576 48 H 6.082926 6.931981 4.178290 11.320452 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199304 4.781299 4.814824 3.912039 4.671499 18 C 6.650006 4.379664 4.270399 3.668768 4.344783 19 C 10.340041 8.969278 8.934655 8.918501 9.256059 20 C 7.357556 5.361036 5.284903 4.931625 5.474769 21 C 8.350022 6.404387 6.529781 6.143827 6.764961 22 C 9.225820 7.485375 7.597304 7.341604 7.878998 23 C 9.222010 7.678034 7.633460 7.540950 7.927151 24 C 8.330981 6.832311 6.601567 6.595640 6.864906 25 C 7.356193 5.632206 5.345052 5.233726 5.555866 26 C 3.298952 2.513350 1.523503 2.534425 2.996707 27 C 3.692849 3.577504 2.531400 3.620879 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660628 29 C 4.694479 5.077068 4.349244 5.121833 5.100190 30 C 4.385023 4.390929 3.847890 4.419905 4.641345 31 C 3.694938 3.108595 2.562015 3.122308 3.617985 32 H 3.127292 4.449468 5.211947 6.614543 7.613452 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319626 2.641009 1.922198 2.495930 3.092939 35 H 4.923267 2.742592 2.168247 1.093959 2.155181 36 H 8.120538 5.739801 5.874169 4.948421 5.670961 37 H 8.597251 6.555440 6.819582 6.309408 7.043494 38 H 10.066318 8.347858 8.559959 8.273909 8.859051 39 H 8.576114 7.290335 6.944126 7.072396 7.207130 40 H 6.800601 5.141325 4.625562 4.606927 4.781895 41 H 3.958459 3.814230 2.720999 3.861319 3.816826 42 H 5.527202 6.124726 5.433032 6.173279 6.065532 43 H 5.046038 5.072061 4.696866 5.094050 5.354549 44 H 2.737164 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177099 2.725876 4.169097 46 H 6.037640 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862118 4.238381 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303395 6.767303 27 C 4.871780 7.237143 6.558569 10.544736 7.379529 28 C 6.126220 8.528821 7.910998 11.881654 8.759518 29 C 6.573415 8.982519 8.552613 12.926358 9.551941 30 C 5.866606 8.207751 7.960498 12.739926 9.094976 31 C 4.524245 6.845502 6.606868 11.496181 7.764935 32 H 6.725873 7.877742 6.987814 8.814030 7.070927 33 H 5.727960 7.630192 7.210910 11.262557 8.065113 34 H 2.456058 4.205523 3.190601 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603305 2.937505 37 H 4.826284 2.740811 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774274 4.029567 2.682800 4.594298 2.149949 41 H 4.890217 7.137727 6.282738 9.783470 6.917247 42 H 7.638274 10.049647 9.629615 13.945281 10.622947 43 H 6.510040 8.764528 8.659179 13.630706 9.868273 44 H 3.390474 5.145675 5.013290 9.889706 6.133421 45 H 2.544599 3.911644 3.527755 8.134150 4.477008 46 H 2.764362 4.799052 4.188162 8.566960 5.082365 47 H 2.690592 4.481889 4.391375 9.420233 5.574247 48 H 3.434104 5.704712 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082111 9.040808 7.933346 6.720666 27 C 8.709879 9.620519 9.380327 8.159989 7.072493 28 C 10.092771 11.004222 10.740713 9.499059 8.435250 29 C 10.848339 11.859501 11.722824 10.536157 9.391067 30 C 10.325759 11.436389 11.462145 10.369952 9.136593 31 C 8.970651 10.104604 10.190681 9.150124 7.885587 32 H 7.840339 8.285849 8.018331 7.258254 6.753814 33 H 9.088058 10.046845 10.095860 9.184292 8.130670 34 H 5.124152 6.015094 5.859975 4.742205 3.554231 35 H 6.800224 8.070052 8.399888 7.542164 6.167029 36 H 2.929714 4.249394 5.271424 5.282826 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265320 9.061304 8.689757 7.417626 6.431419 42 H 11.926113 12.926452 12.761293 11.554264 10.430800 43 H 11.052172 12.215055 12.324293 11.278362 10.012410 44 H 7.098534 8.256926 8.569987 7.791056 6.554325 45 H 5.418159 6.521660 6.823486 6.103216 4.910210 46 H 6.438658 7.423641 7.301230 6.143038 4.914268 47 H 6.771800 7.924898 8.077500 7.111215 5.801497 48 H 7.828306 8.929707 8.929454 7.816204 6.535070 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654285 5.645086 6.483801 7.257107 7.265004 33 H 3.118538 3.594332 4.004613 4.031080 3.601437 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036573 4.993669 5.047797 4.094463 36 H 7.295123 8.312987 9.599296 10.021855 9.202082 37 H 8.338107 9.150161 10.519365 11.160721 10.513815 38 H 10.060613 10.644249 12.029916 12.855609 12.386470 39 H 8.159310 8.201757 9.487594 10.617656 10.592972 40 H 5.900373 6.136351 7.477023 8.482199 8.319622 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031721 45 H 3.458956 4.487680 5.711454 6.130628 5.424678 46 H 3.320383 3.653676 4.738868 5.444914 5.226995 47 H 4.006636 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188630 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514531 0.000000 33 H 3.113085 4.158738 0.000000 34 H 4.433457 4.937929 4.899528 0.000000 35 H 2.823112 7.116705 4.801450 3.496261 0.000000 36 H 7.842281 8.677256 8.558985 5.246694 5.201356 37 H 9.136136 8.297824 9.273442 5.652399 6.812376 38 H 11.039067 9.039944 10.892910 7.038703 8.940023 39 H 9.449555 7.314024 9.450747 5.027449 8.081440 40 H 7.127328 6.394759 7.532607 2.767162 5.623244 41 H 3.368335 5.285881 4.134770 3.165039 4.518034 42 H 3.389609 8.044746 4.798042 6.928784 6.055450 43 H 2.134963 8.058995 4.132730 6.554556 4.565494 44 H 2.791909 5.150434 2.706492 3.631944 2.574909 45 H 4.098063 4.579262 3.799993 2.544909 3.017908 46 H 4.248066 7.374733 6.209553 2.666749 3.061480 47 H 4.429975 8.567318 6.828812 3.905821 2.517676 48 H 3.069206 7.874693 5.717749 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310184 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757448 4.296996 4.956641 2.475665 0.000000 41 H 8.214717 8.816688 10.106688 7.357382 5.450556 42 H 11.084965 12.244066 13.927725 11.594705 9.501912 43 H 9.709096 11.156523 13.133652 11.554047 9.237557 44 H 6.037507 7.109280 9.066262 8.305774 6.107583 45 H 4.817789 5.517057 7.341612 6.676315 4.594756 46 H 5.810677 6.875702 8.450142 6.369281 4.032605 47 H 5.372564 6.960256 8.855924 7.529297 5.142390 48 H 6.701213 8.108447 9.920197 8.081944 5.695491 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492825 6.401572 6.062550 4.763049 4.394181 47 H 4.895080 6.879767 5.990997 4.921318 4.816775 48 H 3.550835 5.138577 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434325505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000017 0.000015 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 727 43. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000133 -0.000001228 -0.000000803 2 9 -0.000000140 -0.000000253 -0.000000230 3 9 0.000000968 0.000001393 0.000000646 4 8 0.000000287 0.000000439 0.000000186 5 7 -0.000000771 -0.000000248 0.000000573 6 7 -0.000001106 0.000000879 0.000000814 7 7 -0.000000675 0.000000638 0.000001244 8 7 0.000000117 -0.000000332 -0.000000531 9 7 -0.000000302 0.000000066 0.000000221 10 6 -0.000000781 0.000000879 0.000000865 11 6 -0.000000972 0.000000737 0.000001033 12 6 -0.000000309 0.000000055 0.000000084 13 6 -0.000000054 -0.000000185 0.000000024 14 6 0.000000369 -0.000000218 -0.000000436 15 6 0.000000760 -0.000000258 -0.000000589 16 6 0.000000130 -0.000000636 -0.000000485 17 6 -0.000000327 -0.000001075 -0.000000740 18 6 -0.000000125 -0.000000710 -0.000000448 19 6 -0.000000210 0.000000123 -0.000000065 20 6 -0.000000135 -0.000000517 -0.000000383 21 6 -0.000000460 -0.000000826 -0.000000296 22 6 -0.000000538 -0.000000614 -0.000000284 23 6 -0.000000082 -0.000000323 0.000000040 24 6 0.000000144 0.000000057 0.000000093 25 6 0.000000172 -0.000000022 -0.000000184 26 6 0.000000331 0.000000290 0.000000042 27 6 0.000000537 0.000000737 0.000000373 28 6 0.000000840 0.000000977 0.000000242 29 6 0.000000676 0.000000723 0.000000319 30 6 0.000000359 0.000000323 0.000000104 31 6 0.000000293 0.000000083 -0.000000179 32 1 -0.000001197 0.000000962 0.000001290 33 1 -0.000000783 0.000000501 0.000000640 34 1 0.000000211 0.000000188 0.000000058 35 1 0.000000229 -0.000000581 -0.000000500 36 1 -0.000000407 -0.000001362 -0.000000943 37 1 -0.000000645 -0.000001147 -0.000000558 38 1 -0.000000717 -0.000000839 -0.000000321 39 1 0.000000331 0.000000431 0.000000154 40 1 0.000000395 0.000000122 -0.000000070 41 1 0.000000665 0.000000899 0.000000431 42 1 0.000000823 0.000000934 0.000000346 43 1 0.000000310 0.000000141 -0.000000040 44 1 -0.000000630 -0.000000299 0.000000106 45 1 -0.000000640 -0.000000321 0.000000053 46 1 0.000001076 0.000000010 -0.000000458 47 1 0.000001074 -0.000000504 -0.000000893 48 1 0.000001043 -0.000000089 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000255 RMS 0.000000064 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.46D-11 DEPred=-2.49D-11 R= 5.84D-01 Trust test= 5.84D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-8.04605850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Quartic linear search produced a step of -0.31406. Iteration 1 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 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0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.487276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972142 6.683887 2 9 0 -2.022716 10.800287 2.799958 3 9 0 2.363360 9.401674 -0.057875 4 8 0 1.083670 8.433646 4.451400 5 7 0 1.115802 11.188036 5.100696 6 7 0 2.092488 10.915204 5.989029 7 7 0 2.736814 12.567191 4.584377 8 7 0 -0.483743 7.382292 6.488684 9 7 0 3.757606 4.217038 11.984186 10 6 0 3.038569 11.766998 5.638108 11 6 0 1.518608 12.169525 4.271781 12 6 0 -0.113286 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170708 14 6 0 -1.348431 8.333690 4.370286 15 6 0 -1.349780 7.107166 3.450947 16 6 0 -1.467936 7.888967 5.800948 17 6 0 -2.181500 7.280199 8.044547 18 6 0 -0.860941 7.037299 7.767576 19 6 0 2.977491 4.699681 11.271014 20 6 0 0.126034 6.446912 8.681544 21 6 0 -0.110910 6.377407 10.061343 22 6 0 0.818110 5.803917 10.912878 23 6 0 2.015368 5.291660 10.394972 24 6 0 2.267377 5.364770 9.019362 25 6 0 1.329200 5.937575 8.175651 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278448 9.746382 0.649447 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815978 10.874532 0.793110 31 6 0 -0.919921 10.436969 2.102816 32 1 0 3.979979 11.816133 6.168283 33 1 0 0.898767 12.558109 3.475569 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212719 8.960732 4.132440 36 1 0 -2.731545 7.071925 8.950876 37 1 0 -1.022425 6.792060 10.479768 38 1 0 0.628985 5.756729 11.979931 39 1 0 3.195417 4.970051 8.619773 40 1 0 1.519396 5.989295 7.109472 41 1 0 1.954080 8.706425 2.404512 42 1 0 0.422940 10.848264 -0.982148 43 1 0 -1.610939 11.481370 0.373716 44 1 0 -0.936750 11.089833 4.817269 45 1 0 -0.268732 10.108205 6.135433 46 1 0 -0.459628 6.501012 3.633325 47 1 0 -2.235849 6.493275 3.632623 48 1 0 -1.352884 7.413209 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643132 4.240033 4.786256 0.000000 5 N 5.428733 3.910760 5.599853 2.830067 0.000000 6 N 5.889406 5.207522 6.239326 3.088713 1.348142 7 N 7.615169 5.381378 5.631205 4.453848 2.190054 8 N 2.554263 5.259071 7.418985 2.777167 4.355312 9 N 9.345455 12.692570 13.184674 9.037289 10.146742 10 C 7.175854 5.882706 6.204425 4.042418 2.078711 11 C 6.595890 4.072107 5.207738 3.765399 1.346356 12 C 4.081851 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840994 15 C 3.714438 3.809957 5.600358 2.946546 5.045222 16 C 1.736837 4.217760 7.161907 2.937456 4.248519 17 C 1.714133 6.318382 9.529201 4.990239 5.899971 18 C 2.541608 6.339324 8.787723 4.090028 5.314921 19 C 8.186564 11.574897 12.281271 8.002262 9.145351 20 C 3.981020 7.626405 9.492823 4.770566 6.023318 21 C 4.698409 8.714619 10.847432 6.093161 7.018190 22 C 6.072019 9.942508 11.648565 6.981167 7.928355 23 C 6.761971 10.214467 11.237230 6.787208 7.975326 24 C 6.292200 9.307563 9.934890 5.628983 7.112840 25 C 4.977260 7.986199 8.992242 4.490067 6.088368 26 C 5.254872 2.374472 3.622399 2.352800 3.023924 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825727 3.615655 2.348484 4.938827 5.162391 30 C 6.908508 2.342898 3.605784 4.790581 4.731317 31 C 5.588270 1.354314 4.064524 3.680152 3.700751 32 H 7.951309 6.957723 6.870817 4.772580 3.120538 33 H 6.798855 3.475838 4.959168 4.242361 2.136643 34 H 4.129964 4.780563 5.734731 0.975039 3.180711 35 H 2.836821 2.279380 6.220424 3.353466 4.120371 36 H 2.449982 7.227511 10.608647 6.054374 6.824100 37 H 4.422725 8.720432 11.371699 6.593304 7.268495 38 H 6.770982 10.804670 12.696553 8.003212 8.778380 39 H 7.117951 9.751452 9.779222 5.816468 7.441239 40 H 4.918266 7.366418 7.982949 3.637315 5.587931 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131599 43 H 7.345501 2.553445 4.506269 5.759951 5.464934 44 H 4.159690 2.309264 6.124348 3.357273 2.074354 45 H 3.480436 3.831557 6.766399 2.732966 2.038050 46 H 4.210518 4.649893 5.477961 2.605012 5.157844 47 H 3.467495 4.391936 6.575050 3.931239 5.952275 48 H 4.608117 3.475545 4.880059 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400919 6.393868 0.000000 9 N 9.142208 11.203761 7.629444 0.000000 10 C 1.320518 1.357098 5.688216 9.888964 0.000000 11 C 2.202635 1.319046 5.642842 11.302051 2.083065 12 C 2.424727 3.598270 3.370555 10.047379 3.463701 13 C 3.299930 4.399372 2.972981 10.018960 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913522 3.170736 10.356370 6.764267 16 C 4.676548 6.406696 1.303203 8.889420 5.947624 17 C 5.975399 8.007177 2.305106 7.757364 7.291875 18 C 5.188847 7.325047 1.377267 6.860368 6.489289 19 C 8.204592 10.327960 6.484383 1.161955 9.037717 20 C 5.575143 7.814139 2.460772 5.391484 6.785917 21 C 6.483079 8.741860 3.729972 4.830108 7.650616 22 C 7.210658 9.459029 4.874380 3.508066 8.265105 23 C 7.144406 9.338997 5.086785 2.591488 8.099673 24 C 6.326202 8.471383 4.247751 3.511161 7.281218 25 C 5.490056 7.670100 2.867024 4.833461 6.583558 26 C 4.052577 4.377407 4.430649 11.359819 4.677856 27 C 4.432763 4.465468 5.192093 11.536379 4.800249 28 C 5.526295 5.056428 6.541477 12.852867 5.662831 29 C 6.218779 5.539659 7.211680 13.937246 6.347820 30 C 5.954696 5.464534 6.689222 13.801453 6.255241 31 C 4.940239 4.905884 5.362568 12.578087 5.471463 32 H 2.099149 2.149024 6.299716 9.571856 1.081551 33 H 3.231344 2.146615 6.146485 12.253285 3.143435 34 H 3.187580 4.945553 1.946080 8.173042 4.307445 35 H 5.079537 6.140739 3.321554 10.945197 6.141514 36 H 6.842122 8.897597 3.348333 7.711059 8.143240 37 H 6.846148 9.068608 4.070295 5.634067 8.042595 38 H 8.040063 10.272271 5.833902 3.486967 9.063561 39 H 6.594097 8.614597 4.888421 3.493188 7.423841 40 H 5.084133 7.150310 2.517615 5.649187 6.152614 41 H 4.212674 4.502222 4.937283 10.732076 4.582507 42 H 7.168625 6.268567 8.285432 14.940515 7.177283 43 H 6.750382 6.149116 7.447539 14.710364 7.029462 44 H 3.252660 3.966346 4.092030 10.983488 4.115275 45 H 2.499608 4.181590 2.757103 9.226330 3.733251 46 H 5.616737 6.922447 2.988363 9.630083 6.632281 47 H 6.621224 7.907317 3.466600 10.528598 7.723575 48 H 6.082927 6.931979 4.178292 11.320456 6.979494 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479451 17 C 7.199311 4.781306 4.814827 3.912039 4.671495 18 C 6.650007 4.379666 4.270400 3.668768 4.344783 19 C 10.340028 8.969271 8.934652 8.918502 9.256063 20 C 7.357552 5.361035 5.284903 4.931625 5.474770 21 C 8.350030 6.404395 6.529786 6.143829 6.764960 22 C 9.225824 7.485379 7.597307 7.341605 7.878999 23 C 9.222000 7.678029 7.633459 7.540951 7.927154 24 C 8.330959 6.832298 6.601560 6.595640 6.864912 25 C 7.356173 5.632193 5.345045 5.233725 5.555871 26 C 3.298953 2.513351 1.523503 2.534425 2.996707 27 C 3.692850 3.577505 2.531399 3.620878 3.664963 28 C 4.364699 4.718063 3.806380 4.768735 4.660627 29 C 4.694481 5.077069 4.349244 5.121834 5.100190 30 C 4.385026 4.390930 3.847890 4.419906 4.641346 31 C 3.694940 3.108596 2.562016 3.122310 3.617986 32 H 3.127292 4.449468 5.211946 6.614541 7.613450 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319623 2.641008 1.922198 2.495931 3.092940 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120546 5.739809 5.874171 4.948421 5.670956 37 H 8.597272 6.555456 6.819592 6.309411 7.043492 38 H 10.066328 8.347867 8.559965 8.273911 8.859050 39 H 8.576081 7.290315 6.944114 7.072394 7.207138 40 H 6.800569 5.141303 4.625549 4.606926 4.781905 41 H 3.958459 3.814231 2.720998 3.861317 3.816823 42 H 5.527205 6.124727 5.433032 6.173280 6.065532 43 H 5.046041 5.072063 4.696866 5.094052 5.354551 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037639 4.212890 2.775801 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429534 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303392 6.767303 27 C 4.871779 7.237143 6.558569 10.544733 7.379528 28 C 6.126220 8.528822 7.910998 11.881650 8.759517 29 C 6.573416 8.982521 8.552614 12.926355 9.551941 30 C 5.866608 8.207754 7.960500 12.739924 9.094977 31 C 4.524247 6.845505 6.606871 11.496179 7.764936 32 H 6.725871 7.877747 6.987811 8.814008 7.070920 33 H 5.727962 7.630199 7.210911 11.262546 8.065111 34 H 2.456059 4.205525 3.190601 7.111633 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699422 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945278 10.622947 43 H 6.510042 8.764532 8.659182 13.630704 9.868274 44 H 3.390476 5.145682 5.013292 9.889699 6.133421 45 H 2.544600 3.911652 3.527757 8.134143 4.477006 46 H 2.764361 4.799048 4.188161 8.566964 5.082366 47 H 2.690591 4.481883 4.391375 9.420239 5.574248 48 H 3.434104 5.704709 5.401272 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038593 9.082114 9.040806 7.933339 6.720660 27 C 8.709883 9.620522 9.380324 8.159982 7.072486 28 C 10.092775 11.004224 10.740711 9.499052 8.435243 29 C 10.848344 11.859505 11.722822 10.536150 9.391061 30 C 10.325764 11.436393 11.462144 10.369946 9.136588 31 C 8.970657 10.104608 10.190681 9.150119 7.885582 32 H 7.840347 8.285851 8.018313 7.258219 6.753784 33 H 9.088066 10.046849 10.095852 9.184272 8.130652 34 H 5.124157 6.015097 5.859974 4.742198 3.554223 35 H 6.800225 8.070053 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271427 5.282830 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061306 8.689754 7.417618 6.431411 42 H 11.926117 12.926455 12.761291 11.554258 10.430794 43 H 11.052178 12.215059 12.324292 11.278356 10.012405 44 H 7.098541 8.256930 8.569982 7.791044 6.554313 45 H 5.418167 6.521664 6.823481 6.103201 4.910196 46 H 6.438657 7.423642 7.301234 6.143045 4.914275 47 H 6.771797 7.924897 8.077505 7.111225 5.801507 48 H 7.828306 8.929708 8.929457 7.816209 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654286 5.645086 6.483802 7.257109 7.265005 33 H 3.118538 3.594332 4.004613 4.031081 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036573 4.993669 5.047799 4.094465 36 H 7.295125 8.312988 9.599297 10.021857 9.202085 37 H 8.338116 9.150170 10.519374 11.160730 10.513826 38 H 10.060619 10.644254 12.029921 12.855615 12.386476 39 H 8.159299 8.201745 9.487581 10.617644 10.592962 40 H 5.900361 6.136337 7.477010 8.482188 8.319612 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962248 4.031723 45 H 3.458956 4.487680 5.711455 6.130629 5.424679 46 H 3.320382 3.653674 4.738867 5.444914 5.226995 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663786 3.188628 3.929213 4.240286 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514532 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937924 4.899525 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842285 8.677263 8.558994 5.246696 5.201356 37 H 9.136147 8.297846 9.273462 5.652408 6.812379 38 H 11.039074 9.039955 10.892921 7.038709 8.940025 39 H 9.449546 7.313972 9.450717 5.027438 8.081437 40 H 7.127319 6.394713 7.532579 2.767145 5.623241 41 H 3.368335 5.285880 4.134770 3.165038 4.518033 42 H 3.389608 8.044748 4.798044 6.928784 6.055451 43 H 2.134963 8.058997 4.132733 6.554556 4.565496 44 H 2.791911 5.150434 2.706495 3.631943 2.574910 45 H 4.098064 4.579262 3.799994 2.544908 3.017907 46 H 4.248067 7.374730 6.209552 2.666750 3.061480 47 H 4.429976 8.567316 6.828813 3.905822 2.517676 48 H 3.069207 7.874691 5.717751 3.760568 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.310179 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816696 10.106692 7.357369 5.450541 42 H 11.084967 12.244076 13.927731 11.594693 9.501901 43 H 9.709101 11.156534 13.133659 11.554038 9.237548 44 H 6.037516 7.109296 9.066270 8.305756 6.107564 45 H 4.817797 5.517075 7.341621 6.676294 4.594733 46 H 5.810672 6.875699 8.450141 6.369291 4.032616 47 H 5.372557 6.960249 8.855921 7.529311 5.142406 48 H 6.701209 8.108445 9.920197 8.081951 5.695499 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961573 4.511429 0.000000 45 H 4.563512 7.189302 6.073259 1.774091 0.000000 46 H 3.492823 6.401571 6.062551 4.763050 4.394180 47 H 4.895078 6.879767 5.990999 4.921320 4.816775 48 H 3.550833 5.138577 4.553029 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433797099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000003 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1283 222. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000139 -0.000001176 -0.000000875 2 9 -0.000000032 -0.000000352 -0.000000212 3 9 0.000001020 0.000001385 0.000000606 4 8 0.000000276 0.000000353 0.000000197 5 7 -0.000000753 0.000000472 0.000000650 6 7 -0.000000769 0.000000332 0.000000708 7 7 -0.000001189 0.000000954 0.000001190 8 7 0.000000089 -0.000000420 -0.000000323 9 7 -0.000000237 0.000000085 0.000000206 10 6 -0.000000982 0.000000731 0.000001129 11 6 -0.000000705 0.000000373 0.000000563 12 6 -0.000000517 -0.000000057 0.000000164 13 6 0.000000128 0.000000044 0.000000000 14 6 0.000000346 -0.000000327 -0.000000422 15 6 0.000000864 -0.000000243 -0.000000614 16 6 0.000000065 -0.000000578 -0.000000511 17 6 -0.000000142 -0.000001090 -0.000000750 18 6 -0.000000092 -0.000000706 -0.000000455 19 6 -0.000000151 -0.000000050 0.000000145 20 6 -0.000000142 -0.000000492 -0.000000387 21 6 -0.000000453 -0.000000816 -0.000000448 22 6 -0.000000540 -0.000000572 -0.000000248 23 6 -0.000000205 -0.000000192 -0.000000099 24 6 0.000000085 0.000000085 -0.000000078 25 6 0.000000126 -0.000000026 -0.000000098 26 6 0.000000286 0.000000314 0.000000069 27 6 0.000000581 0.000000739 0.000000307 28 6 0.000000786 0.000000951 0.000000379 29 6 0.000000669 0.000000753 0.000000273 30 6 0.000000390 0.000000310 0.000000069 31 6 0.000000203 0.000000099 -0.000000007 32 1 -0.000001128 0.000000994 0.000001340 33 1 -0.000000710 0.000000429 0.000000735 34 1 0.000000189 0.000000216 0.000000066 35 1 0.000000197 -0.000000538 -0.000000528 36 1 -0.000000393 -0.000001393 -0.000000914 37 1 -0.000000664 -0.000001108 -0.000000553 38 1 -0.000000696 -0.000000827 -0.000000299 39 1 0.000000330 0.000000393 0.000000171 40 1 0.000000371 0.000000102 -0.000000072 41 1 0.000000656 0.000000921 0.000000404 42 1 0.000000819 0.000000933 0.000000343 43 1 0.000000309 0.000000133 -0.000000040 44 1 -0.000000612 -0.000000283 0.000000056 45 1 -0.000000649 -0.000000303 0.000000074 46 1 0.000001033 0.000000032 -0.000000481 47 1 0.000001040 -0.000000509 -0.000000874 48 1 0.000001042 -0.000000075 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000121 RMS 0.000000026 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= 5.46D-12 DEPred=-1.49D-11 R=-3.67D-01 Trust test=-3.67D-01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.20029638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 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0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.599168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972145 6.683888 2 9 0 -2.022717 10.800284 2.799958 3 9 0 2.363360 9.401674 -0.057877 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115802 11.188035 5.100697 6 7 0 2.092486 10.915203 5.989032 7 7 0 2.736816 12.567190 4.584383 8 7 0 -0.483743 7.382292 6.488684 9 7 0 3.757607 4.217036 11.984184 10 6 0 3.038567 11.766998 5.638115 11 6 0 1.518612 12.169522 4.271781 12 6 0 -0.113286 10.433298 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348431 8.333691 4.370286 15 6 0 -1.349781 7.107166 3.450946 16 6 0 -1.467936 7.888968 5.800948 17 6 0 -2.181499 7.280202 8.044548 18 6 0 -0.860941 7.037301 7.767577 19 6 0 2.977491 4.699680 11.271012 20 6 0 0.126035 6.446914 8.681544 21 6 0 -0.110911 6.377405 10.061343 22 6 0 0.818110 5.803915 10.912877 23 6 0 2.015368 5.291660 10.394971 24 6 0 2.267378 5.364773 9.019362 25 6 0 1.329202 5.937579 8.175651 26 6 0 0.054296 9.652225 2.721912 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278447 9.746382 0.649446 29 6 0 0.303697 10.525243 0.045849 30 6 0 -0.815980 10.874530 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979975 11.816134 6.168294 33 1 0 0.898774 12.558105 3.475566 34 1 0 0.937438 8.020064 5.322185 35 1 0 -2.212719 8.960733 4.132440 36 1 0 -2.731544 7.071930 8.950878 37 1 0 -1.022426 6.792057 10.479767 38 1 0 0.628984 5.756725 11.979930 39 1 0 3.195419 4.970055 8.619772 40 1 0 1.519398 5.989300 7.109472 41 1 0 1.954080 8.706425 2.404511 42 1 0 0.422938 10.848262 -0.982150 43 1 0 -1.610941 11.481367 0.373715 44 1 0 -0.936749 11.089835 4.817264 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459629 6.501013 3.633323 47 1 0 -2.235849 6.493275 3.632624 48 1 0 -1.352887 7.413210 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240032 4.786257 0.000000 5 N 5.428730 3.910762 5.599854 2.830066 0.000000 6 N 5.889401 5.207523 6.239331 3.088713 1.348142 7 N 7.615166 5.381383 5.631211 4.453848 2.190053 8 N 2.554263 5.259069 7.418985 2.777166 4.355310 9 N 9.345455 12.692570 13.184674 9.037289 10.146741 10 C 7.175849 5.882709 6.204433 4.042418 2.078711 11 C 6.595888 4.072111 5.207736 3.765396 1.346356 12 C 4.081850 3.015543 5.818298 2.420415 1.442326 13 C 4.030185 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840993 15 C 3.714439 3.809954 5.600358 2.946547 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529201 4.990238 5.899967 18 C 2.541608 6.339322 8.787724 4.090027 5.314918 19 C 8.186564 11.574896 12.281272 8.002261 9.145350 20 C 3.981020 7.626403 9.492824 4.770565 6.023316 21 C 4.698409 8.714618 10.847433 6.093161 7.018190 22 C 6.072019 9.942508 11.648566 6.981167 7.928355 23 C 6.761970 10.214466 11.237230 6.787207 7.975325 24 C 6.292199 9.307561 9.934890 5.628981 7.112837 25 C 4.977260 7.986197 8.992241 4.490065 6.088363 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681715 29 C 7.825727 3.615655 2.348484 4.938827 5.162393 30 C 6.908507 2.342898 3.605784 4.790582 4.731319 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951303 6.957726 6.870827 4.772581 3.120538 33 H 6.798856 3.475844 4.959162 4.242357 2.136643 34 H 4.129964 4.780562 5.734732 0.975039 3.180709 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449982 7.227509 10.608648 6.054373 6.824096 37 H 4.422724 8.720433 11.371701 6.593305 7.268497 38 H 6.770982 10.804670 12.696555 8.003213 8.778381 39 H 7.117951 9.751449 9.779220 5.816466 7.441235 40 H 4.918266 7.366414 7.982947 3.637312 5.587926 41 H 6.558436 4.511712 2.591184 2.240932 3.759058 42 H 8.859637 4.504206 2.590779 5.982508 6.131601 43 H 7.345499 2.553446 4.506269 5.759951 5.464936 44 H 4.159692 2.309262 6.124345 3.357273 2.074354 45 H 3.480432 3.831553 6.766400 2.732967 2.038050 46 H 4.210520 4.649889 5.477960 2.605013 5.157843 47 H 3.467496 4.391934 6.575051 3.931239 5.952275 48 H 4.608117 3.475542 4.880062 3.343431 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393866 0.000000 9 N 9.142206 11.203757 7.629444 0.000000 10 C 1.320518 1.357098 5.688213 9.888960 0.000000 11 C 2.202635 1.319045 5.642841 11.302049 2.083065 12 C 2.424727 3.598270 3.370556 10.047382 3.463701 13 C 3.299930 4.399373 2.972981 10.018960 4.284465 14 C 4.596135 5.887070 2.477994 10.049374 5.713207 15 C 5.726450 6.913524 3.170736 10.356371 6.764269 16 C 4.676545 6.406694 1.303203 8.889420 5.947621 17 C 5.975393 8.007172 2.305106 7.757364 7.291868 18 C 5.188842 7.325043 1.377267 6.860368 6.489284 19 C 8.204589 10.327956 6.484383 1.161955 9.037712 20 C 5.575138 7.814134 2.460772 5.391484 6.785912 21 C 6.483076 8.741858 3.729972 4.830108 7.650611 22 C 7.210655 9.459026 4.874380 3.508066 8.265101 23 C 7.144403 9.338992 5.086785 2.591488 8.099668 24 C 6.326197 8.471377 4.247750 3.511162 7.281212 25 C 5.490050 7.670093 2.867023 4.833461 6.583551 26 C 4.052580 4.377411 4.430649 11.359819 4.677860 27 C 4.432766 4.465472 5.192093 11.536379 4.800255 28 C 5.526299 5.056434 6.541478 12.852867 5.662838 29 C 6.218783 5.539667 7.211680 13.937246 6.347828 30 C 5.954699 5.464541 6.689221 13.801452 6.255247 31 C 4.940242 4.905890 5.362567 12.578087 5.471468 32 H 2.099149 2.149025 6.299712 9.571850 1.081551 33 H 3.231344 2.146615 6.146484 12.253283 3.143435 34 H 3.187578 4.945551 1.946080 8.173042 4.307443 35 H 5.079535 6.140740 3.321554 10.945197 6.141514 36 H 6.842115 8.897591 3.348333 7.711060 8.143233 37 H 6.846146 9.068607 4.070295 5.634068 8.042593 38 H 8.040062 10.272269 5.833902 3.486967 9.063558 39 H 6.594092 8.614590 4.888420 3.493188 7.423834 40 H 5.084126 7.150302 2.517614 5.649188 6.152605 41 H 4.212677 4.502224 4.937284 10.732076 4.582511 42 H 7.168630 6.268575 8.285431 14.940515 7.177291 43 H 6.750385 6.149124 7.447538 14.710364 7.029468 44 H 3.252660 3.966345 4.092032 10.983492 4.115275 45 H 2.499608 4.181589 2.757104 9.226334 3.733251 46 H 5.616736 6.922447 2.988365 9.630084 6.632282 47 H 6.621222 7.907319 3.466598 10.528596 7.723575 48 H 6.082929 6.931983 4.178292 11.320457 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199309 4.781305 4.814826 3.912039 4.671496 18 C 6.650004 4.379666 4.270400 3.668768 4.344783 19 C 10.340025 8.969273 8.934652 8.918502 9.256063 20 C 7.357549 5.361036 5.284903 4.931625 5.474771 21 C 8.350029 6.404397 6.529787 6.143830 6.764961 22 C 9.225824 7.485382 7.597308 7.341605 7.878999 23 C 9.221997 7.678031 7.633458 7.540951 7.927154 24 C 8.330954 6.832298 6.601559 6.595639 6.864912 25 C 7.356167 5.632192 5.345043 5.233724 5.555872 26 C 3.298954 2.513350 1.523503 2.534425 2.996706 27 C 3.692849 3.577505 2.531400 3.620878 3.664964 28 C 4.364699 4.718062 3.806380 4.768735 4.660627 29 C 4.694483 5.077069 4.349244 5.121833 5.100189 30 C 4.385029 4.390929 3.847890 4.419905 4.641344 31 C 3.694943 3.108595 2.562015 3.122308 3.617984 32 H 3.127292 4.449468 5.211948 6.614541 7.613452 33 H 1.081274 2.862498 3.565366 4.867867 5.896553 34 H 4.319620 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120543 5.739807 5.874171 4.948421 5.670958 37 H 8.597273 6.555460 6.819594 6.309412 7.043492 38 H 10.066329 8.347870 8.559966 8.273912 8.859050 39 H 8.576074 7.290314 6.944113 7.072394 7.207138 40 H 6.800562 5.141300 4.625546 4.606924 4.781906 41 H 3.958456 3.814231 2.720999 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173279 6.065531 43 H 5.046045 5.072061 4.696866 5.094050 5.354548 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169095 46 H 6.037637 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558569 10.544733 7.379528 28 C 6.126220 8.528822 7.910998 11.881651 8.759517 29 C 6.573415 8.982521 8.552614 12.926355 9.551940 30 C 5.866607 8.207753 7.960499 12.739924 9.094976 31 C 4.524246 6.845504 6.606870 11.496179 7.764935 32 H 6.725869 7.877739 6.987805 8.814002 7.070913 33 H 5.727963 7.630199 7.210910 11.262544 8.065109 34 H 2.456059 4.205524 3.190601 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740808 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594298 2.149949 41 H 4.890216 7.137727 6.282737 9.783467 6.917245 42 H 7.638274 10.049648 9.629615 13.945278 10.622947 43 H 6.510041 8.764531 8.659181 13.630704 9.868273 44 H 3.390478 5.145684 5.013295 9.889703 6.133424 45 H 2.544598 3.911650 3.527757 8.134147 4.477008 46 H 2.764362 4.799050 4.188163 8.566966 5.082368 47 H 2.690590 4.481884 4.391374 9.420237 5.574247 48 H 3.434104 5.704709 5.401273 10.236038 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038593 9.082115 9.040806 7.933338 6.720658 27 C 8.709884 9.620523 9.380324 8.159981 7.072484 28 C 10.092775 11.004225 10.740710 9.499051 8.435242 29 C 10.848344 11.859505 11.722822 10.536149 9.391060 30 C 10.325764 11.436393 11.462143 10.369945 9.136586 31 C 8.970657 10.104608 10.190680 9.150117 7.885580 32 H 7.840341 8.285845 8.018307 7.258212 6.753776 33 H 9.088067 10.046849 10.095849 9.184268 8.130647 34 H 5.124157 6.015097 5.859973 4.742196 3.554221 35 H 6.800226 8.070053 8.399888 7.542162 6.167026 36 H 2.929712 4.249393 5.271427 5.282830 4.286885 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265325 9.061307 8.689754 7.417617 6.431410 42 H 11.926118 12.926456 12.761291 11.554256 10.430793 43 H 11.052178 12.215059 12.324292 11.278355 10.012403 44 H 7.098547 8.256935 8.569985 7.791046 6.554314 45 H 5.418171 6.521668 6.823485 6.103204 4.910197 46 H 6.438659 7.423643 7.301236 6.143047 4.914277 47 H 6.771795 7.924895 8.077504 7.111224 5.801506 48 H 7.828306 8.929709 8.929458 7.816210 6.535076 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654291 5.645093 6.483812 7.257118 7.265013 33 H 3.118537 3.594327 4.004609 4.031080 3.601441 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295125 8.312988 9.599297 10.021856 9.202084 37 H 8.338118 9.150172 10.519376 11.160732 10.513827 38 H 10.060620 10.644256 12.029922 12.855616 12.386477 39 H 8.159297 8.201743 9.487580 10.617642 10.592960 40 H 5.900358 6.136335 7.477008 8.482186 8.319609 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320380 3.653673 4.738865 5.444911 5.226992 47 H 4.006636 4.726723 5.642015 5.964144 5.410570 48 H 2.663787 3.188631 3.929214 4.240286 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113089 4.158739 0.000000 34 H 4.433457 4.937923 4.899522 0.000000 35 H 2.823113 7.116704 4.801454 3.496261 0.000000 36 H 7.842284 8.677254 8.558993 5.246695 5.201356 37 H 9.136148 8.297841 9.273465 5.652409 6.812380 38 H 11.039074 9.039950 10.892923 7.038709 8.940025 39 H 9.449543 7.313964 9.450711 5.027436 8.081436 40 H 7.127315 6.394705 7.532572 2.767142 5.623240 41 H 3.368335 5.285887 4.134763 3.165039 4.518034 42 H 3.389608 8.044759 4.798043 6.928784 6.055451 43 H 2.134963 8.059005 4.132737 6.554556 4.565495 44 H 2.791908 5.150434 2.706495 3.631944 2.574909 45 H 4.098062 4.579262 3.799995 2.544909 3.017903 46 H 4.248064 7.374732 6.209549 2.666752 3.061480 47 H 4.429976 8.567317 6.828813 3.905823 2.517677 48 H 3.069205 7.874696 5.717750 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310176 0.000000 38 H 4.711482 2.459584 0.000000 39 H 6.297332 4.956762 4.300709 0.000000 40 H 4.757454 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816698 10.106694 7.357367 5.450539 42 H 11.084967 12.244077 13.927732 11.594691 9.501899 43 H 9.709099 11.156535 13.133660 11.554035 9.237545 44 H 6.037517 7.109303 9.066277 8.305756 6.107563 45 H 4.817795 5.517079 7.341626 6.676295 4.594733 46 H 5.810675 6.875700 8.450142 6.369292 4.032619 47 H 5.372558 6.960246 8.855918 7.529310 5.142406 48 H 6.701210 8.108445 9.920197 8.081952 5.695500 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492823 6.401569 6.062547 4.763049 4.394181 47 H 4.895079 6.879767 5.990998 4.921320 4.816773 48 H 3.550837 5.138576 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434667178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2431 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 201. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 2 cycles NFock= 2 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000136 -0.000001164 -0.000000871 2 9 -0.000000003 -0.000000323 -0.000000311 3 9 0.000001063 0.000001371 0.000000575 4 8 0.000000246 0.000000388 0.000000120 5 7 -0.000000590 0.000000180 0.000000375 6 7 -0.000000937 0.000000566 0.000000903 7 7 -0.000000921 0.000000744 0.000000916 8 7 0.000000109 -0.000000399 -0.000000285 9 7 -0.000000197 0.000000079 0.000000246 10 6 -0.000001013 0.000000749 0.000001106 11 6 -0.000000961 0.000000696 0.000001028 12 6 -0.000000512 -0.000000105 0.000000133 13 6 0.000000099 0.000000069 -0.000000009 14 6 0.000000300 -0.000000364 -0.000000419 15 6 0.000000870 -0.000000225 -0.000000609 16 6 0.000000076 -0.000000555 -0.000000549 17 6 -0.000000182 -0.000001113 -0.000000779 18 6 -0.000000083 -0.000000725 -0.000000432 19 6 -0.000000314 0.000000025 -0.000000010 20 6 -0.000000131 -0.000000509 -0.000000395 21 6 -0.000000433 -0.000000784 -0.000000443 22 6 -0.000000448 -0.000000633 -0.000000246 23 6 -0.000000166 -0.000000204 -0.000000056 24 6 0.000000107 0.000000076 0.000000016 25 6 0.000000109 -0.000000069 -0.000000084 26 6 0.000000371 0.000000273 0.000000046 27 6 0.000000549 0.000000747 0.000000348 28 6 0.000000749 0.000000945 0.000000441 29 6 0.000000683 0.000000752 0.000000252 30 6 0.000000360 0.000000323 0.000000092 31 6 0.000000144 0.000000111 0.000000036 32 1 -0.000001132 0.000000980 0.000001305 33 1 -0.000000712 0.000000446 0.000000743 34 1 0.000000173 0.000000201 0.000000061 35 1 0.000000207 -0.000000579 -0.000000523 36 1 -0.000000394 -0.000001394 -0.000000931 37 1 -0.000000653 -0.000001118 -0.000000552 38 1 -0.000000699 -0.000000825 -0.000000329 39 1 0.000000304 0.000000416 0.000000182 40 1 0.000000373 0.000000115 -0.000000064 41 1 0.000000655 0.000000911 0.000000396 42 1 0.000000817 0.000000937 0.000000333 43 1 0.000000312 0.000000140 -0.000000050 44 1 -0.000000574 -0.000000311 0.000000104 45 1 -0.000000607 -0.000000261 0.000000081 46 1 0.000001044 0.000000015 -0.000000464 47 1 0.000001036 -0.000000516 -0.000000887 48 1 0.000001041 -0.000000076 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 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 0.000000162 RMS 0.000000030 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -1.55D-11 DEPred=-1.60D-12 R= 9.67D+00 Trust test= 9.67D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.84877818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 -0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A41 2.16198 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 -0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00000 -0.00000 3.11795 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00001 0.00001 -0.00550 D11 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00001 0.00001 -3.10339 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 -0.00000 -0.00000 -1.58682 D15 2.55026 -0.00000 0.00000 -0.00000 -0.00000 2.55026 D16 0.50799 -0.00000 0.00000 -0.00000 -0.00000 0.50799 D17 1.50695 0.00000 0.00000 0.00000 0.00000 1.50695 D18 -0.63915 0.00000 0.00000 -0.00000 -0.00000 -0.63916 D19 -2.68143 0.00000 0.00000 -0.00000 -0.00000 -2.68143 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12471 0.00000 0.00000 0.00000 0.00000 -3.12470 D28 0.01282 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 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-0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.755895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961291 7.972137 6.683885 2 9 0 -2.022715 10.800290 2.799960 3 9 0 2.363358 9.401673 -0.057877 4 8 0 1.083668 8.433643 4.451398 5 7 0 1.115805 11.188032 5.100697 6 7 0 2.092491 10.915199 5.989029 7 7 0 2.736819 12.567184 4.584376 8 7 0 -0.483743 7.382292 6.488684 9 7 0 3.757609 4.217048 11.984190 10 6 0 3.038574 11.766990 5.638107 11 6 0 1.518611 12.169521 4.271781 12 6 0 -0.113284 10.433295 5.104933 13 6 0 -0.057445 9.194436 4.170707 14 6 0 -1.348432 8.333691 4.370285 15 6 0 -1.349784 7.107167 3.450945 16 6 0 -1.467937 7.888966 5.800947 17 6 0 -2.181502 7.280195 8.044546 18 6 0 -0.860942 7.037297 7.767576 19 6 0 2.977493 4.699689 11.271016 20 6 0 0.126034 6.446913 8.681544 21 6 0 -0.110915 6.377400 10.061342 22 6 0 0.818106 5.803913 10.912878 23 6 0 2.015369 5.291665 10.394974 24 6 0 2.267382 5.364783 9.019365 25 6 0 1.329205 5.937586 8.175653 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172044 9.309955 1.960957 28 6 0 1.278446 9.746382 0.649447 29 6 0 0.303697 10.525247 0.045851 30 6 0 -0.815978 10.874536 0.793112 31 6 0 -0.919921 10.436971 2.102817 32 1 0 3.979984 11.816124 6.168280 33 1 0 0.898770 12.558106 3.475571 34 1 0 0.937438 8.020060 5.322182 35 1 0 -2.212720 8.960734 4.132441 36 1 0 -2.731547 7.071920 8.950874 37 1 0 -1.022434 6.792044 10.479765 38 1 0 0.628977 5.756719 11.979930 39 1 0 3.195426 4.970071 8.619777 40 1 0 1.519404 5.989311 7.109475 41 1 0 1.954077 8.706422 2.404510 42 1 0 0.422939 10.848267 -0.982148 43 1 0 -1.610938 11.481375 0.373719 44 1 0 -0.936748 11.089832 4.817272 45 1 0 -0.268729 10.108201 6.135433 46 1 0 -0.459632 6.501014 3.633319 47 1 0 -2.235852 6.493276 3.632623 48 1 0 -1.352892 7.413212 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895329 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643133 4.240033 4.786255 0.000000 5 N 5.428737 3.910760 5.599853 2.830067 0.000000 6 N 5.889410 5.207522 6.239326 3.088713 1.348142 7 N 7.615173 5.381377 5.631202 4.453847 2.190054 8 N 2.554263 5.259071 7.418985 2.777167 4.355309 9 N 9.345455 12.692569 13.184675 9.037289 10.146735 10 C 7.175858 5.882706 6.204423 4.042417 2.078711 11 C 6.595893 4.072106 5.207737 3.765398 1.346356 12 C 4.081855 3.015545 5.818298 2.420415 1.442326 13 C 4.030187 2.884442 4.876900 1.399904 2.493155 14 C 2.843375 3.000782 5.875933 2.435505 3.840994 15 C 3.714436 3.809957 5.600358 2.946547 5.045223 16 C 1.736837 4.217761 7.161907 2.937456 4.248519 17 C 1.714133 6.318383 9.529201 4.990240 5.899972 18 C 2.541608 6.339324 8.787724 4.090028 5.314920 19 C 8.186564 11.574896 12.281272 8.002261 9.145344 20 C 3.981020 7.626404 9.492824 4.770566 6.023315 21 C 4.698408 8.714620 10.847435 6.093164 7.018193 22 C 6.072019 9.942509 11.648568 6.981170 7.928355 23 C 6.761971 10.214465 11.237231 6.787208 7.975320 24 C 6.292200 9.307560 9.934889 5.628979 7.112828 25 C 4.977260 7.986196 8.992240 4.490063 6.088356 26 C 5.254873 2.374472 3.622399 2.352800 3.023924 27 C 6.417185 3.623743 2.345918 2.641595 3.659003 28 C 7.585366 4.078370 1.340210 4.026916 4.681713 29 C 7.825728 3.615655 2.348485 4.938826 5.162390 30 C 6.908509 2.342897 3.605784 4.790581 4.731317 31 C 5.588272 1.354314 4.064524 3.680152 3.700751 32 H 7.951314 6.957723 6.870814 4.772579 3.120538 33 H 6.798858 3.475837 4.959167 4.242360 2.136643 34 H 4.129966 4.780563 5.734731 0.975039 3.180710 35 H 2.836820 2.279380 6.220424 3.353466 4.120371 36 H 2.449982 7.227512 10.608648 6.054375 6.824102 37 H 4.422724 8.720436 11.371704 6.593310 7.268504 38 H 6.770982 10.804672 12.696557 8.003216 8.778383 39 H 7.117952 9.751447 9.779218 5.816463 7.441222 40 H 4.918267 7.366414 7.982945 3.637307 5.587914 41 H 6.558435 4.511712 2.591184 2.240930 3.759058 42 H 8.859639 4.504206 2.590779 5.982507 6.131599 43 H 7.345502 2.553445 4.506269 5.759951 5.464934 44 H 4.159693 2.309265 6.124349 3.357273 2.074354 45 H 3.480440 3.831558 6.766399 2.732965 2.038050 46 H 4.210517 4.649892 5.477958 2.605012 5.157843 47 H 3.467490 4.391939 6.575051 3.931238 5.952275 48 H 4.608113 3.475545 4.880062 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393866 0.000000 9 N 9.142199 11.203751 7.629444 0.000000 10 C 1.320518 1.357098 5.688214 9.888954 0.000000 11 C 2.202635 1.319045 5.642840 11.302043 2.083065 12 C 2.424727 3.598270 3.370553 10.047374 3.463701 13 C 3.299931 4.399371 2.972980 10.018959 4.284463 14 C 4.596136 5.887069 2.477995 10.049375 5.713207 15 C 5.726450 6.913521 3.170738 10.356376 6.764267 16 C 4.676549 6.406696 1.303203 8.889421 5.947624 17 C 5.975401 8.007179 2.305106 7.757364 7.291877 18 C 5.188846 7.325046 1.377267 6.860368 6.489288 19 C 8.204583 10.327951 6.484383 1.161955 9.037707 20 C 5.575139 7.814135 2.460772 5.391485 6.785914 21 C 6.483083 8.741864 3.729973 4.830108 7.650620 22 C 7.210658 9.459030 4.874380 3.508066 8.265106 23 C 7.144399 9.338989 5.086785 2.591488 8.099665 24 C 6.326187 8.471369 4.247750 3.511162 7.281202 25 C 5.490042 7.670086 2.867023 4.833461 6.583543 26 C 4.052578 4.377406 4.430649 11.359818 4.677855 27 C 4.432763 4.465466 5.192093 11.536379 4.800248 28 C 5.526295 5.056426 6.541478 12.852867 5.662829 29 C 6.218779 5.539657 7.211680 13.937246 6.347819 30 C 5.954696 5.464532 6.689222 13.801452 6.255239 31 C 4.940239 4.905883 5.362568 12.578086 5.471462 32 H 2.099149 2.149025 6.299713 9.571845 1.081551 33 H 3.231344 2.146614 6.146483 12.253278 3.143435 34 H 3.187579 4.945550 1.946081 8.173042 4.307443 35 H 5.079537 6.140738 3.321553 10.945197 6.141513 36 H 6.842125 8.897599 3.348333 7.711060 8.143243 37 H 6.846158 9.068619 4.070296 5.634067 8.042607 38 H 8.040068 10.272276 5.833903 3.486967 9.063567 39 H 6.594076 8.614576 4.888420 3.493189 7.423818 40 H 5.084113 7.150290 2.517614 5.649188 6.152591 41 H 4.212675 4.502220 4.937283 10.732077 4.582506 42 H 7.168625 6.268564 8.285432 14.940515 7.177281 43 H 6.750381 6.149114 7.447540 14.710363 7.029461 44 H 3.252660 3.966346 4.092027 10.983481 4.115275 45 H 2.499608 4.181590 2.757099 9.226323 3.733251 46 H 5.616737 6.922444 2.988368 9.630091 6.632279 47 H 6.621224 7.907316 3.466600 10.528602 7.723574 48 H 6.082930 6.931980 4.178294 11.320463 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479451 17 C 7.199312 4.781306 4.814827 3.912039 4.671495 18 C 6.650006 4.379665 4.270400 3.668769 4.344784 19 C 10.340020 8.969266 8.934651 8.918502 9.256068 20 C 7.357549 5.361032 5.284903 4.931625 5.474773 21 C 8.350032 6.404396 6.529788 6.143830 6.764962 22 C 9.225824 7.485379 7.597309 7.341606 7.879001 23 C 9.221993 7.678024 7.633457 7.540951 7.927159 24 C 8.330946 6.832288 6.601556 6.595640 6.864918 25 C 7.356161 5.632184 5.345041 5.233725 5.555877 26 C 3.298952 2.513351 1.523503 2.534426 2.996707 27 C 3.692849 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718063 3.806380 4.768735 4.660627 29 C 4.694480 5.077070 4.349244 5.121834 5.100190 30 C 4.385024 4.390931 3.847890 4.419907 4.641346 31 C 3.694939 3.108596 2.562016 3.122310 3.617986 32 H 3.127292 4.449468 5.211946 6.614541 7.613450 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319621 2.641006 1.922198 2.495931 3.092941 35 H 4.923268 2.742591 2.168246 1.093959 2.155181 36 H 8.120548 5.739810 5.874172 4.948421 5.670956 37 H 8.597280 6.555462 6.819597 6.309413 7.043492 38 H 10.066332 8.347869 8.559967 8.273912 8.859052 39 H 8.576063 7.290302 6.944109 7.072394 7.207145 40 H 6.800552 5.141289 4.625542 4.606925 4.781912 41 H 3.958458 3.814231 2.720998 3.861317 3.816823 42 H 5.527204 6.124727 5.433032 6.173280 6.065533 43 H 5.046040 5.072063 4.696866 5.094052 5.354551 44 H 2.737166 1.091734 2.187178 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725875 4.169096 46 H 6.037637 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772713 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760964 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756234 10.303392 6.767302 27 C 4.871779 7.237143 6.558569 10.544733 7.379528 28 C 6.126220 8.528822 7.910998 11.881650 8.759517 29 C 6.573416 8.982522 8.552615 12.926355 9.551941 30 C 5.866608 8.207755 7.960501 12.739923 9.094976 31 C 4.524247 6.845506 6.606871 11.496178 7.764936 32 H 6.725872 7.877749 6.987811 8.813997 7.070916 33 H 5.727962 7.630200 7.210910 11.262539 8.065108 34 H 2.456060 4.205526 3.190602 7.111633 3.797168 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740807 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774274 4.029571 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049649 9.629616 13.945278 10.622947 43 H 6.510043 8.764533 8.659182 13.630703 9.868274 44 H 3.390476 5.145682 5.013290 9.889693 6.133417 45 H 2.544600 3.911653 3.527755 8.134136 4.477002 46 H 2.764362 4.799050 4.188165 8.566972 5.082372 47 H 2.690589 4.481880 4.391374 9.420243 5.574249 48 H 3.434104 5.704708 5.401274 10.236043 6.523406 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038595 9.082116 9.040806 7.933336 6.720657 27 C 8.709885 9.620524 9.380324 8.159980 7.072483 28 C 10.092777 11.004226 10.740711 9.499050 8.435241 29 C 10.848346 11.859506 11.722822 10.536148 9.391059 30 C 10.325766 11.436394 11.462143 10.369944 9.136586 31 C 8.970659 10.104609 10.190680 9.150116 7.885579 32 H 7.840351 8.285853 8.018305 7.258201 6.753768 33 H 9.088068 10.046849 10.095846 9.184261 8.130642 34 H 5.124160 6.015100 5.859974 4.742195 3.554220 35 H 6.800225 8.070052 8.399888 7.542161 6.167026 36 H 2.929711 4.249393 5.271427 5.282831 4.286886 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265326 9.061308 8.689755 7.417615 6.431408 42 H 11.926119 12.926457 12.761291 11.554256 10.430792 43 H 11.052180 12.215060 12.324292 11.278354 10.012403 44 H 7.098542 8.256928 8.569976 7.791035 6.554304 45 H 5.418168 6.521663 6.823474 6.103190 4.910185 46 H 6.438662 7.423647 7.301242 6.143054 4.914284 47 H 6.771795 7.924897 8.077508 7.111231 5.801512 48 H 7.828308 8.929711 8.929463 7.816216 6.535081 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654285 5.645084 6.483800 7.257107 7.265004 33 H 3.118537 3.594332 4.004613 4.031080 3.601438 34 H 3.194574 3.607867 4.993089 5.875139 5.633381 35 H 2.758099 4.036573 4.993670 5.047799 4.094466 36 H 7.295126 8.312988 9.599297 10.021857 9.202086 37 H 8.338121 9.150175 10.519379 11.160735 10.513830 38 H 10.060622 10.644258 12.029924 12.855618 12.386479 39 H 8.159294 8.201740 9.487577 10.617640 10.592958 40 H 5.900355 6.136332 7.477006 8.482184 8.319608 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727527 3.971586 4.907414 4.962249 4.031725 45 H 3.458956 4.487680 5.711455 6.130629 5.424680 46 H 3.320380 3.653671 4.738864 5.444911 5.226993 47 H 4.006637 4.726723 5.642016 5.964146 5.410574 48 H 2.663788 3.188631 3.929215 4.240288 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514532 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937922 4.899523 0.000000 35 H 2.823115 7.116704 4.801452 3.496261 0.000000 36 H 7.842285 8.677267 8.558995 5.246697 5.201355 37 H 9.136151 8.297859 9.273469 5.652414 6.812380 38 H 11.039076 9.039962 10.892924 7.038712 8.940024 39 H 9.449541 7.313946 9.450702 5.027432 8.081436 40 H 7.127314 6.394689 7.532564 2.767136 5.623240 41 H 3.368335 5.285879 4.134769 3.165037 4.518033 42 H 3.389609 8.044746 4.798043 6.928783 6.055452 43 H 2.134963 8.058996 4.132732 6.554556 4.565497 44 H 2.791912 5.150435 2.706495 3.631942 2.574909 45 H 4.098064 4.579262 3.799995 2.544906 3.017907 46 H 4.248065 7.374728 6.209550 2.666752 3.061480 47 H 4.429978 8.567315 6.828813 3.905822 2.517677 48 H 3.069207 7.874693 5.717751 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310174 0.000000 38 H 4.711482 2.459584 0.000000 39 H 6.297333 4.956762 4.300709 0.000000 40 H 4.757455 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816700 10.106696 7.357364 5.450535 42 H 11.084968 12.244080 13.927734 11.594690 9.501897 43 H 9.709101 11.156537 13.133661 11.554033 9.237544 44 H 6.037515 7.109300 9.066271 8.305744 6.107552 45 H 4.817799 5.517081 7.341622 6.676279 4.594718 46 H 5.810674 6.875701 8.450145 6.369301 4.032627 47 H 5.372554 6.960244 8.855919 7.529319 5.142415 48 H 6.701207 8.108446 9.920199 8.081960 5.695507 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456336 5.961574 4.511430 0.000000 45 H 4.563512 7.189302 6.073260 1.774091 0.000000 46 H 3.492820 6.401569 6.062549 4.763049 4.394180 47 H 4.895078 6.879770 5.991002 4.921320 4.816774 48 H 3.550837 5.138578 4.553029 4.418678 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434809910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000004 -0.000003 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2868 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1333 708. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000092 -0.000001134 -0.000000825 2 9 -0.000000061 -0.000000361 -0.000000155 3 9 0.000001009 0.000001386 0.000000615 4 8 0.000000283 0.000000321 0.000000222 5 7 -0.000000893 0.000000479 0.000000780 6 7 -0.000000688 0.000000275 0.000000535 7 7 -0.000001122 0.000001005 0.000001340 8 7 0.000000101 -0.000000386 -0.000000396 9 7 -0.000000277 0.000000130 0.000000148 10 6 -0.000001012 0.000000800 0.000001127 11 6 -0.000000581 0.000000233 0.000000501 12 6 -0.000000484 -0.000000071 0.000000206 13 6 0.000000140 0.000000056 0.000000004 14 6 0.000000307 -0.000000348 -0.000000429 15 6 0.000000913 -0.000000200 -0.000000601 16 6 0.000000136 -0.000000596 -0.000000494 17 6 -0.000000268 -0.000001126 -0.000000739 18 6 -0.000000109 -0.000000636 -0.000000517 19 6 -0.000000089 -0.000000127 0.000000241 20 6 -0.000000142 -0.000000516 -0.000000318 21 6 -0.000000444 -0.000000766 -0.000000412 22 6 -0.000000546 -0.000000588 -0.000000254 23 6 -0.000000220 -0.000000169 -0.000000106 24 6 0.000000124 0.000000084 -0.000000062 25 6 0.000000112 -0.000000076 -0.000000155 26 6 0.000000227 0.000000334 0.000000123 27 6 0.000000619 0.000000741 0.000000263 28 6 0.000000767 0.000000967 0.000000362 29 6 0.000000661 0.000000753 0.000000286 30 6 0.000000429 0.000000298 0.000000021 31 6 0.000000236 0.000000097 -0.000000026 32 1 -0.000001167 0.000001004 0.000001329 33 1 -0.000000768 0.000000448 0.000000655 34 1 0.000000191 0.000000200 0.000000090 35 1 0.000000156 -0.000000548 -0.000000557 36 1 -0.000000386 -0.000001411 -0.000000924 37 1 -0.000000659 -0.000001111 -0.000000560 38 1 -0.000000696 -0.000000835 -0.000000297 39 1 0.000000343 0.000000393 0.000000169 40 1 0.000000372 0.000000122 -0.000000089 41 1 0.000000668 0.000000917 0.000000407 42 1 0.000000813 0.000000926 0.000000360 43 1 0.000000309 0.000000128 -0.000000035 44 1 -0.000000660 -0.000000250 0.000000009 45 1 -0.000000657 -0.000000295 0.000000077 46 1 0.000001024 0.000000026 -0.000000470 47 1 0.000001032 -0.000000505 -0.000000883 48 1 0.000001048 -0.000000067 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 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 0.000000221 RMS 0.000000041 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= 3.96D-11 DEPred=-2.76D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.64949783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.204171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972148 6.683889 2 9 0 -2.022717 10.800282 2.799957 3 9 0 2.363359 9.401673 -0.057877 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115802 11.188037 5.100696 6 7 0 2.092484 10.915206 5.989033 7 7 0 2.736816 12.567192 4.584383 8 7 0 -0.483742 7.382294 6.488685 9 7 0 3.757606 4.217030 11.984183 10 6 0 3.038566 11.767001 5.638118 11 6 0 1.518613 12.169522 4.271779 12 6 0 -0.113287 10.433300 5.104928 13 6 0 -0.057443 9.194438 4.170707 14 6 0 -1.348430 8.333692 4.370286 15 6 0 -1.349780 7.107167 3.450948 16 6 0 -1.467935 7.888970 5.800948 17 6 0 -2.181498 7.280205 8.044549 18 6 0 -0.860940 7.037302 7.767578 19 6 0 2.977490 4.699675 11.271011 20 6 0 0.126035 6.446914 8.681544 21 6 0 -0.110911 6.377404 10.061343 22 6 0 0.818110 5.803912 10.912877 23 6 0 2.015368 5.291657 10.394971 24 6 0 2.267378 5.364772 9.019361 25 6 0 1.329202 5.937580 8.175651 26 6 0 0.054297 9.652225 2.721912 27 6 0 1.172047 9.309955 1.960957 28 6 0 1.278447 9.746380 0.649445 29 6 0 0.303695 10.525240 0.045848 30 6 0 -0.815981 10.874527 0.793108 31 6 0 -0.919922 10.436965 2.102815 32 1 0 3.979972 11.816139 6.168299 33 1 0 0.898777 12.558103 3.475562 34 1 0 0.937439 8.020066 5.322186 35 1 0 -2.212718 8.960733 4.132440 36 1 0 -2.731543 7.071932 8.950879 37 1 0 -1.022426 6.792054 10.479768 38 1 0 0.628983 5.756720 11.979930 39 1 0 3.195419 4.970054 8.619771 40 1 0 1.519399 5.989302 7.109472 41 1 0 1.954081 8.706426 2.404511 42 1 0 0.422936 10.848259 -0.982151 43 1 0 -1.610943 11.481363 0.373714 44 1 0 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6.318378 9.529201 4.990238 5.899967 18 C 2.541608 6.339321 8.787724 4.090027 5.314919 19 C 8.186564 11.574897 12.281273 8.002262 9.145354 20 C 3.981020 7.626403 9.492824 4.770565 6.023318 21 C 4.698409 8.714619 10.847435 6.093161 7.018193 22 C 6.072019 9.942509 11.648568 6.981168 7.928358 23 C 6.761971 10.214466 11.237231 6.787208 7.975328 24 C 6.292199 9.307560 9.934890 5.628981 7.112839 25 C 4.977260 7.986196 8.992242 4.490064 6.088365 26 C 5.254871 2.374471 3.622399 2.352801 3.023926 27 C 6.417185 3.623743 2.345918 2.641597 3.659005 28 C 7.585365 4.078370 1.340210 4.026918 4.681716 29 C 7.825726 3.615655 2.348484 4.938828 5.162394 30 C 6.908506 2.342898 3.605784 4.790582 4.731320 31 C 5.588268 1.354314 4.064524 3.680152 3.700753 32 H 7.951300 6.957727 6.870834 4.772583 3.120538 33 H 6.798856 3.475846 4.959158 4.242355 2.136643 34 H 4.129963 4.780561 5.734734 0.975039 3.180709 35 H 2.836820 2.279375 6.220424 3.353466 4.120370 36 H 2.449982 7.227508 10.608648 6.054372 6.824096 37 H 4.422725 8.720434 11.371703 6.593306 7.268500 38 H 6.770982 10.804672 12.696556 8.003214 8.778385 39 H 7.117951 9.751448 9.779220 5.816466 7.441236 40 H 4.918266 7.366413 7.982947 3.637310 5.587926 41 H 6.558436 4.511712 2.591184 2.240933 3.759058 42 H 8.859637 4.504206 2.590779 5.982508 6.131602 43 H 7.345498 2.553446 4.506269 5.759952 5.464938 44 H 4.159692 2.309260 6.124343 3.357273 2.074354 45 H 3.480430 3.831551 6.766400 2.732968 2.038050 46 H 4.210520 4.649888 5.477960 2.605013 5.157843 47 H 3.467496 4.391933 6.575052 3.931239 5.952275 48 H 4.608117 3.475540 4.880062 3.343432 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393867 0.000000 9 N 9.142210 11.203761 7.629444 0.000000 10 C 1.320518 1.357098 5.688213 9.888965 0.000000 11 C 2.202635 1.319045 5.642841 11.302053 2.083065 12 C 2.424727 3.598270 3.370558 10.047386 3.463701 13 C 3.299930 4.399373 2.972981 10.018961 4.284466 14 C 4.596134 5.887071 2.477995 10.049374 5.713208 15 C 5.726450 6.913525 3.170736 10.356369 6.764270 16 C 4.676544 6.406694 1.303203 8.889421 5.947620 17 C 5.975392 8.007172 2.305106 7.757365 7.291867 18 C 5.188841 7.325043 1.377267 6.860369 6.489283 19 C 8.204593 10.327959 6.484383 1.161955 9.037716 20 C 5.575139 7.814136 2.460771 5.391485 6.785912 21 C 6.483079 8.741860 3.729972 4.830108 7.650613 22 C 7.210658 9.459029 4.874380 3.508066 8.265104 23 C 7.144406 9.338995 5.086785 2.591488 8.099671 24 C 6.326199 8.471379 4.247750 3.511162 7.281214 25 C 5.490051 7.670094 2.867023 4.833461 6.583552 26 C 4.052581 4.377413 4.430649 11.359820 4.677862 27 C 4.432768 4.465474 5.192093 11.536380 4.800258 28 C 5.526302 5.056437 6.541478 12.852868 5.662842 29 C 6.218786 5.539671 7.211679 13.937247 6.347832 30 C 5.954701 5.464545 6.689221 13.801453 6.255250 31 C 4.940243 4.905892 5.362567 12.578087 5.471470 32 H 2.099149 2.149025 6.299712 9.571855 1.081551 33 H 3.231344 2.146615 6.146484 12.253286 3.143435 34 H 3.187578 4.945550 1.946080 8.173042 4.307443 35 H 5.079534 6.140740 3.321554 10.945198 6.141513 36 H 6.842114 8.897590 3.348333 7.711060 8.143231 37 H 6.846148 9.068610 4.070296 5.634068 8.042595 38 H 8.040066 10.272273 5.833903 3.486968 9.063561 39 H 6.594094 8.614591 4.888420 3.493188 7.423836 40 H 5.084126 7.150302 2.517613 5.649188 6.152606 41 H 4.212679 4.502226 4.937285 10.732077 4.582514 42 H 7.168632 6.268579 8.285431 14.940516 7.177295 43 H 6.750387 6.149128 7.447538 14.710365 7.029472 44 H 3.252660 3.966345 4.092035 10.983497 4.115274 45 H 2.499608 4.181589 2.757106 9.226340 3.733251 46 H 5.616737 6.922448 2.988364 9.630082 6.632283 47 H 6.621222 7.907319 3.466598 10.528593 7.723575 48 H 6.082930 6.931985 4.178292 11.320456 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965322 2.520203 1.502948 2.479452 17 C 7.199309 4.781305 4.814826 3.912039 4.671496 18 C 6.650005 4.379668 4.270400 3.668768 4.344783 19 C 10.340029 8.969278 8.934654 8.918502 9.256062 20 C 7.357551 5.361038 5.284904 4.931625 5.474770 21 C 8.350033 6.404401 6.529788 6.143830 6.764960 22 C 9.225827 7.485386 7.597310 7.341606 7.878998 23 C 9.222000 7.678035 7.633459 7.540951 7.927153 24 C 8.330955 6.832300 6.601559 6.595639 6.864911 25 C 7.356168 5.632194 5.345043 5.233724 5.555871 26 C 3.298954 2.513350 1.523503 2.534425 2.996706 27 C 3.692848 3.577504 2.531400 3.620878 3.664964 28 C 4.364699 4.718062 3.806380 4.768734 4.660627 29 C 4.694484 5.077068 4.349244 5.121833 5.100188 30 C 4.385030 4.390929 3.847890 4.419904 4.641342 31 C 3.694944 3.108594 2.562015 3.122307 3.617982 32 H 3.127292 4.449468 5.211949 6.614542 7.613454 33 H 1.081274 2.862498 3.565365 4.867866 5.896552 34 H 4.319619 2.641008 1.922198 2.495931 3.092942 35 H 4.923269 2.742590 2.168246 1.093959 2.155181 36 H 8.120544 5.739808 5.874171 4.948421 5.670957 37 H 8.597277 6.555464 6.819596 6.309413 7.043491 38 H 10.066333 8.347875 8.559968 8.273912 8.859049 39 H 8.576075 7.290316 6.944113 7.072393 7.207137 40 H 6.800561 5.141301 4.625545 4.606924 4.781904 41 H 3.958454 3.814231 2.720999 3.861319 3.816826 42 H 5.527208 6.124725 5.433032 6.173279 6.065530 43 H 5.046047 5.072061 4.696865 5.094049 5.354546 44 H 2.737165 1.091734 2.187177 2.822340 4.230728 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155852 3.760963 2.484479 3.718941 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767303 27 C 4.871780 7.237143 6.558569 10.544734 7.379528 28 C 6.126220 8.528822 7.910998 11.881652 8.759517 29 C 6.573415 8.982520 8.552614 12.926356 9.551940 30 C 5.866606 8.207752 7.960499 12.739925 9.094976 31 C 4.524245 6.845504 6.606869 11.496179 7.764935 32 H 6.725868 7.877736 6.987804 8.814006 7.070913 33 H 5.727962 7.630200 7.210911 11.262547 8.065111 34 H 2.456059 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826288 2.740808 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774272 4.029570 2.682801 4.594298 2.149949 41 H 4.890216 7.137728 6.282738 9.783468 6.917246 42 H 7.638274 10.049647 9.629615 13.945279 10.622947 43 H 6.510040 8.764530 8.659180 13.630704 9.868273 44 H 3.390479 5.145686 5.013298 9.889708 6.133427 45 H 2.544598 3.911650 3.527759 8.134153 4.477012 46 H 2.764362 4.799051 4.188163 8.566964 5.082367 47 H 2.690590 4.481883 4.391373 9.420235 5.574245 48 H 3.434104 5.704709 5.401272 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038594 9.082116 9.040807 7.933338 6.720658 27 C 8.709885 9.620524 9.380325 8.159981 7.072484 28 C 10.092777 11.004226 10.740711 9.499051 8.435242 29 C 10.848345 11.859506 11.722822 10.536149 9.391059 30 C 10.325765 11.436394 11.462144 10.369944 9.136586 31 C 8.970658 10.104609 10.190681 9.150117 7.885579 32 H 7.840342 8.285848 8.018310 7.258214 6.753777 33 H 9.088071 10.046853 10.095852 9.184269 8.130648 34 H 5.124157 6.015098 5.859973 4.742196 3.554221 35 H 6.800226 8.070053 8.399888 7.542162 6.167026 36 H 2.929712 4.249393 5.271427 5.282831 4.286885 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265326 9.061308 8.689755 7.417617 6.431410 42 H 11.926119 12.926457 12.761292 11.554256 10.430792 43 H 11.052179 12.215061 12.324292 11.278354 10.012403 44 H 7.098552 8.256941 8.569990 7.791049 6.554317 45 H 5.418175 6.521673 6.823490 6.103208 4.910201 46 H 6.438658 7.423642 7.301234 6.143045 4.914276 47 H 6.771793 7.924893 8.077501 7.111222 5.801504 48 H 7.828306 8.929708 8.929457 7.816209 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645098 6.483817 7.257123 7.265017 33 H 3.118535 3.594324 4.004606 4.031079 3.601442 34 H 3.194575 3.607869 4.993091 5.875141 5.633381 35 H 2.758098 4.036574 4.993669 5.047797 4.094462 36 H 7.295125 8.312988 9.599297 10.021856 9.202083 37 H 8.338120 9.150174 10.519377 11.160733 10.513828 38 H 10.060622 10.644257 12.029924 12.855618 12.386479 39 H 8.159296 8.201743 9.487579 10.617642 10.592959 40 H 5.900357 6.136334 7.477007 8.482185 8.319608 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971582 4.907407 4.962242 4.031717 45 H 3.458955 4.487682 5.711455 6.130628 5.424676 46 H 3.320379 3.653672 4.738864 5.444910 5.226990 47 H 4.006635 4.726723 5.642015 5.964143 5.410569 48 H 2.663786 3.188631 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113090 4.158739 0.000000 34 H 4.433457 4.937923 4.899520 0.000000 35 H 2.823112 7.116704 4.801454 3.496261 0.000000 36 H 7.842283 8.677251 8.558995 5.246694 5.201356 37 H 9.136149 8.297842 9.273470 5.652410 6.812381 38 H 11.039076 9.039953 10.892928 7.038709 8.940026 39 H 9.449543 7.313968 9.450711 5.027436 8.081436 40 H 7.127314 6.394705 7.532571 2.767141 5.623239 41 H 3.368335 5.285891 4.134760 3.165040 4.518034 42 H 3.389608 8.044765 4.798041 6.928785 6.055450 43 H 2.134963 8.059009 4.132738 6.554556 4.565493 44 H 2.791906 5.150433 2.706495 3.631944 2.574909 45 H 4.098060 4.579262 3.799995 2.544911 3.017901 46 H 4.248063 7.374734 6.209547 2.666753 3.061480 47 H 4.429974 8.567318 6.828812 3.905823 2.517677 48 H 3.069203 7.874699 5.717749 3.760572 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310176 0.000000 38 H 4.711482 2.459584 0.000000 39 H 6.297333 4.956762 4.300709 0.000000 40 H 4.757455 4.296997 4.956641 2.475664 0.000000 41 H 8.214717 8.816699 10.106695 7.357367 5.450538 42 H 11.084966 12.244079 13.927734 11.594691 9.501898 43 H 9.709098 11.156536 13.133661 11.554035 9.237544 44 H 6.037520 7.109308 9.066283 8.305759 6.107565 45 H 4.817795 5.517084 7.341631 6.676299 4.594735 46 H 5.810675 6.875700 8.450141 6.369290 4.032617 47 H 5.372557 6.960245 8.855916 7.529307 5.142404 48 H 6.701209 8.108445 9.920196 8.081951 5.695499 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961567 4.511423 0.000000 45 H 4.563515 7.189300 6.073255 1.774091 0.000000 46 H 3.492823 6.401567 6.062545 4.763049 4.394181 47 H 4.895080 6.879767 5.990996 4.921320 4.816772 48 H 3.550839 5.138575 4.553024 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433981979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000008 0.000003 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 -0.000001193 -0.000000873 2 9 -0.000000003 -0.000000297 -0.000000370 3 9 0.000001073 0.000001366 0.000000565 4 8 0.000000236 0.000000437 0.000000049 5 7 -0.000000519 0.000000035 0.000000208 6 7 -0.000000981 0.000000675 0.000001098 7 7 -0.000000848 0.000000567 0.000000850 8 7 0.000000131 -0.000000414 -0.000000255 9 7 -0.000000254 0.000000112 0.000000212 10 6 -0.000001006 0.000000776 0.000001016 11 6 -0.000001076 0.000000951 0.000001190 12 6 -0.000000507 -0.000000117 0.000000085 13 6 0.000000078 0.000000084 0.000000003 14 6 0.000000311 -0.000000361 -0.000000412 15 6 0.000000873 -0.000000243 -0.000000578 16 6 0.000000017 -0.000000564 -0.000000562 17 6 -0.000000155 -0.000001104 -0.000000818 18 6 -0.000000086 -0.000000757 -0.000000389 19 6 0.000000123 -0.000000231 0.000000350 20 6 -0.000000140 -0.000000503 -0.000000380 21 6 -0.000000477 -0.000000764 -0.000000570 22 6 -0.000000737 -0.000000505 -0.000000159 23 6 -0.000000303 -0.000000124 -0.000000136 24 6 0.000000143 0.000000108 -0.000000314 25 6 0.000000005 -0.000000005 -0.000000112 26 6 0.000000439 0.000000244 0.000000042 27 6 0.000000533 0.000000736 0.000000374 28 6 0.000000748 0.000000938 0.000000455 29 6 0.000000697 0.000000751 0.000000243 30 6 0.000000346 0.000000335 0.000000109 31 6 0.000000104 0.000000124 0.000000047 32 1 -0.000001132 0.000000953 0.000001292 33 1 -0.000000708 0.000000447 0.000000758 34 1 0.000000165 0.000000196 0.000000048 35 1 0.000000213 -0.000000598 -0.000000505 36 1 -0.000000381 -0.000001385 -0.000000935 37 1 -0.000000640 -0.000001135 -0.000000544 38 1 -0.000000678 -0.000000856 -0.000000248 39 1 0.000000396 0.000000388 0.000000192 40 1 0.000000393 0.000000116 -0.000000049 41 1 0.000000655 0.000000899 0.000000402 42 1 0.000000819 0.000000942 0.000000327 43 1 0.000000308 0.000000151 -0.000000051 44 1 -0.000000548 -0.000000336 0.000000140 45 1 -0.000000588 -0.000000252 0.000000108 46 1 0.000001041 0.000000013 -0.000000468 47 1 0.000001029 -0.000000522 -0.000000889 48 1 0.000001040 -0.000000076 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 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 0.000000478 RMS 0.000000074 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.23D-11 DEPred=-5.20D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.02042429D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 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2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 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D103 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.866545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972121 6.683880 2 9 0 -2.022712 10.800302 2.799966 3 9 0 2.363348 9.401666 -0.057882 4 8 0 1.083664 8.433635 4.451392 5 7 0 1.115815 11.188022 5.100698 6 7 0 2.092502 10.915182 5.989027 7 7 0 2.736836 12.567163 4.584371 8 7 0 -0.483747 7.382294 6.488684 9 7 0 3.757618 4.217079 11.984199 10 6 0 3.038589 11.766966 5.638101 11 6 0 1.518624 12.169509 4.271782 12 6 0 -0.113278 10.433290 5.104936 13 6 0 -0.057447 9.194433 4.170706 14 6 0 -1.348437 8.333693 4.370285 15 6 0 -1.349797 7.107172 3.450941 16 6 0 -1.467942 7.888963 5.800946 17 6 0 -2.181509 7.280180 8.044540 18 6 0 -0.860947 7.037292 7.767574 19 6 0 2.977501 4.699714 11.271023 20 6 0 0.126031 6.446914 8.681544 21 6 0 -0.110932 6.377374 10.061338 22 6 0 0.818093 5.803895 10.912876 23 6 0 2.015373 5.291682 10.394978 24 6 0 2.267400 5.364826 9.019373 25 6 0 1.329219 5.937621 8.175659 26 6 0 0.054293 9.652226 2.721913 27 6 0 1.172038 9.309950 1.960954 28 6 0 1.278440 9.746380 0.649444 29 6 0 0.303695 10.525253 0.045852 30 6 0 -0.815977 10.874546 0.793116 31 6 0 -0.919920 10.436978 2.102821 32 1 0 3.980003 11.816093 6.168271 33 1 0 0.898783 12.558099 3.475574 34 1 0 0.937434 8.020054 5.322177 35 1 0 -2.212723 8.960740 4.132445 36 1 0 -2.731556 7.071901 8.950867 37 1 0 -1.022465 6.791991 10.479758 38 1 0 0.628953 5.756681 11.979926 39 1 0 3.195457 4.970141 8.619789 40 1 0 1.519430 5.989365 7.109484 41 1 0 1.954068 8.706411 2.404504 42 1 0 0.422937 10.848275 -0.982145 43 1 0 -1.610935 11.481391 0.373726 44 1 0 -0.936740 11.089831 4.817280 45 1 0 -0.268719 10.108193 6.135436 46 1 0 -0.459646 6.501015 3.633311 47 1 0 -2.235866 6.493283 3.632622 48 1 0 -1.352908 7.413219 2.401902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895339 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643137 4.240034 4.786254 0.000000 5 N 5.428751 3.910760 5.599853 2.830066 0.000000 6 N 5.889426 5.207522 6.239326 3.088713 1.348142 7 N 7.615188 5.381375 5.631196 4.453842 2.190054 8 N 2.554263 5.259071 7.418985 2.777167 4.355303 9 N 9.345457 12.692564 13.184675 9.037287 10.146711 10 C 7.175874 5.882705 6.204419 4.042413 2.078711 11 C 6.595907 4.072104 5.207735 3.765396 1.346356 12 C 4.081868 3.015546 5.818299 2.420415 1.442326 13 C 4.030192 2.884443 4.876900 1.399904 2.493155 14 C 2.843374 3.000785 5.875932 2.435504 3.840994 15 C 3.714427 3.809960 5.600356 2.946547 5.045223 16 C 1.736837 4.217765 7.161907 2.937457 4.248521 17 C 1.714132 6.318388 9.529201 4.990243 5.899981 18 C 2.541609 6.339327 8.787724 4.090030 5.314919 19 C 8.186567 11.574891 12.281272 8.002259 9.145323 20 C 3.981020 7.626404 9.492824 4.770567 6.023307 21 C 4.698408 8.714626 10.847443 6.093174 7.018204 22 C 6.072019 9.942512 11.648575 6.981177 7.928358 23 C 6.761972 10.214462 11.237230 6.787206 7.975301 24 C 6.292202 9.307549 9.934880 5.628967 7.112789 25 C 4.977262 7.986187 8.992232 4.490050 6.088319 26 C 5.254877 2.374472 3.622399 2.352800 3.023924 27 C 6.417187 3.623743 2.345918 2.641594 3.659003 28 C 7.585367 4.078370 1.340210 4.026915 4.681713 29 C 7.825731 3.615655 2.348485 4.938825 5.162390 30 C 6.908514 2.342897 3.605785 4.790581 4.731316 31 C 5.588278 1.354314 4.064524 3.680152 3.700750 32 H 7.951329 6.957721 6.870808 4.772574 3.120538 33 H 6.798871 3.475835 4.959167 4.242358 2.136643 34 H 4.129970 4.780564 5.734730 0.975039 3.180707 35 H 2.836821 2.279384 6.220424 3.353465 4.120371 36 H 2.449981 7.227518 10.608648 6.054378 6.824113 37 H 4.422723 8.720450 11.371719 6.593328 7.268535 38 H 6.770981 10.804679 12.696569 8.003228 8.778398 39 H 7.117954 9.751431 9.779202 5.816442 7.441166 40 H 4.918271 7.366398 7.982927 3.637279 5.587858 41 H 6.558435 4.511712 2.591184 2.240929 3.759059 42 H 8.859642 4.504205 2.590779 5.982506 6.131598 43 H 7.345509 2.553445 4.506270 5.759951 5.464933 44 H 4.159706 2.309268 6.124352 3.357273 2.074355 45 H 3.480457 3.831561 6.766398 2.732963 2.038050 46 H 4.210510 4.649893 5.477953 2.605011 5.157842 47 H 3.467476 4.391943 6.575050 3.931238 5.952276 48 H 4.608105 3.475547 4.880063 3.343433 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400910 6.393858 0.000000 9 N 9.142171 11.203720 7.629446 0.000000 10 C 1.320518 1.357098 5.688206 9.888921 0.000000 11 C 2.202635 1.319045 5.642834 11.302018 2.083065 12 C 2.424727 3.598270 3.370547 10.047357 3.463701 13 C 3.299931 4.399368 2.972979 10.018954 4.284462 14 C 4.596137 5.887067 2.477996 10.049377 5.713206 15 C 5.726451 6.913518 3.170744 10.356390 6.764265 16 C 4.676551 6.406696 1.303203 8.889422 5.947625 17 C 5.975412 8.007189 2.305105 7.757367 7.291888 18 C 5.188846 7.325046 1.377267 6.860370 6.489288 19 C 8.204557 10.327923 6.484384 1.161955 9.037677 20 C 5.575130 7.814127 2.460772 5.391486 6.785904 21 C 6.483097 8.741878 3.729975 4.830109 7.650635 22 C 7.210663 9.459035 4.874382 3.508066 8.265112 23 C 7.144376 9.338966 5.086786 2.591489 8.099640 24 C 6.326140 8.471320 4.247749 3.511163 7.281149 25 C 5.489998 7.670043 2.867021 4.833463 6.583496 26 C 4.052578 4.377402 4.430648 11.359815 4.677852 27 C 4.432764 4.465461 5.192092 11.536377 4.800245 28 C 5.526295 5.056420 6.541478 12.852866 5.662825 29 C 6.218778 5.539651 7.211680 13.937244 6.347814 30 C 5.954695 5.464526 6.689222 13.801448 6.255236 31 C 4.940239 4.905879 5.362568 12.578082 5.471459 32 H 2.099149 2.149025 6.299706 9.571807 1.081551 33 H 3.231344 2.146614 6.146477 12.253255 3.143435 34 H 3.187576 4.945544 1.946081 8.173040 4.307437 35 H 5.079537 6.140737 3.321553 10.945197 6.141513 36 H 6.842137 8.897612 3.348333 7.711064 8.143257 37 H 6.846195 9.068657 4.070300 5.634067 8.042648 38 H 8.040086 10.272296 5.833905 3.486967 9.063588 39 H 6.594008 8.614504 4.888418 3.493190 7.423740 40 H 5.084044 7.150223 2.517610 5.649189 6.152519 41 H 4.212676 4.502216 4.937282 10.732076 4.582503 42 H 7.168624 6.268557 8.285433 14.940513 7.177276 43 H 6.750380 6.149109 7.447540 14.710359 7.029457 44 H 3.252660 3.966348 4.092020 10.983462 4.115276 45 H 2.499607 4.181590 2.757090 9.226302 3.733251 46 H 5.616736 6.922439 2.988376 9.630110 6.632275 47 H 6.621224 7.907314 3.466606 10.528618 7.723572 48 H 6.082932 6.931977 4.178300 11.320477 6.979494 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789909 2.544335 1.564405 0.000000 15 C 5.876128 3.915066 2.558299 1.532824 0.000000 16 C 5.438841 2.965323 2.520204 1.502949 2.479451 17 C 7.199321 4.781314 4.814831 3.912038 4.671491 18 C 6.650005 4.379664 4.270401 3.668769 4.344787 19 C 10.339997 8.969250 8.934646 8.918504 9.256081 20 C 7.357541 5.361025 5.284901 4.931626 5.474779 21 C 8.350044 6.404404 6.529795 6.143833 6.764964 22 C 9.225828 7.485380 7.597313 7.341609 7.879006 23 C 9.221974 7.678010 7.633453 7.540953 7.927170 24 C 8.330906 6.832260 6.601543 6.595639 6.864933 25 C 7.356124 5.632156 5.345027 5.233724 5.555891 26 C 3.298951 2.513352 1.523504 2.534426 2.996707 27 C 3.692848 3.577506 2.531399 3.620877 3.664962 28 C 4.364697 4.718064 3.806380 4.768734 4.660626 29 C 4.694478 5.077071 4.349244 5.121835 5.100190 30 C 4.385021 4.390932 3.847891 4.419908 4.641348 31 C 3.694937 3.108597 2.562016 3.122312 3.617987 32 H 3.127292 4.449468 5.211944 6.614539 7.613447 33 H 1.081274 2.862499 3.565366 4.867866 5.896552 34 H 4.319617 2.641003 1.922197 2.495932 3.092944 35 H 4.923267 2.742592 2.168246 1.093959 2.155181 36 H 8.120559 5.739818 5.874176 4.948420 5.670951 37 H 8.597313 6.555486 6.819613 6.309418 7.043490 38 H 10.066348 8.347878 8.559976 8.273916 8.859054 39 H 8.576004 7.290262 6.944089 7.072393 7.207164 40 H 6.800495 5.141246 4.625518 4.606923 4.781933 41 H 3.958458 3.814231 2.720997 3.861315 3.816821 42 H 5.527201 6.124728 5.433032 6.173281 6.065533 43 H 5.046036 5.072064 4.696867 5.094055 5.354553 44 H 2.737167 1.091733 2.187178 2.822339 4.230730 45 H 3.304062 1.091687 2.177098 2.725876 4.169097 46 H 6.037634 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238385 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609416 5.698431 0.000000 20 C 3.594176 2.534728 1.469018 4.229538 0.000000 21 C 4.719886 3.028172 2.501873 3.717028 1.401720 22 C 5.975390 4.405040 3.772714 2.451638 2.423070 23 C 6.323329 5.205046 4.268914 1.429535 2.800006 24 C 5.539162 4.940817 3.761741 2.452865 2.422912 25 C 4.155852 3.760966 2.484479 3.718942 1.401057 26 C 3.860924 6.241456 5.756235 10.303388 6.767302 27 C 4.871779 7.237144 6.558569 10.544731 7.379528 28 C 6.126220 8.528823 7.910999 11.881649 8.759517 29 C 6.573417 8.982524 8.552616 12.926353 9.551941 30 C 5.866610 8.207758 7.960502 12.739920 9.094976 31 C 4.524249 6.845510 6.606873 11.496174 7.764935 32 H 6.725873 7.877761 6.987811 8.813963 7.070906 33 H 5.727964 7.630208 7.210910 11.262518 8.065101 34 H 2.456061 4.205529 3.190605 7.111631 3.797168 35 H 2.118325 4.257904 4.329100 9.800717 5.699420 36 H 3.490890 1.080444 2.213721 6.603312 2.937507 37 H 4.826291 2.740803 2.728040 4.582952 2.161410 38 H 6.864648 5.070208 4.647975 2.671217 3.407151 39 H 6.181641 5.880387 4.631825 2.673888 3.406765 40 H 3.774272 4.029576 2.682802 4.594299 2.149949 41 H 4.890213 7.137726 6.282737 9.783466 6.917245 42 H 7.638277 10.049651 9.629617 13.945277 10.622948 43 H 6.510046 8.764537 8.659184 13.630699 9.868274 44 H 3.390476 5.145687 5.013287 9.889675 6.133408 45 H 2.544602 3.911662 3.527753 8.134116 4.476992 46 H 2.764363 4.799047 4.188170 8.566990 5.082381 47 H 2.690587 4.481872 4.391375 9.420258 5.574255 48 H 3.434103 5.704704 5.401276 10.236057 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400414 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038602 9.082121 9.040803 7.933325 6.720646 27 C 8.709893 9.620530 9.380323 8.159969 7.072472 28 C 10.092785 11.004233 10.740709 9.499040 8.435232 29 C 10.848353 11.859512 11.722820 10.536138 9.391050 30 C 10.325773 11.436399 11.462141 10.369934 9.136577 31 C 8.970666 10.104613 10.190676 9.150105 7.885569 32 H 7.840368 8.285860 8.018277 7.258143 6.753717 33 H 9.088079 10.046852 10.095828 9.184225 8.130609 34 H 5.124169 6.015107 5.859972 4.742183 3.554206 35 H 6.800226 8.070053 8.399887 7.542159 6.167023 36 H 2.929708 4.249391 5.271430 5.282836 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406649 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144104 1.084245 41 H 8.265334 9.061315 8.689753 7.417605 6.431397 42 H 11.926127 12.926463 12.761290 11.554247 10.430784 43 H 11.052186 12.215065 12.324289 11.278344 10.012394 44 H 7.098546 8.256927 8.569960 7.791006 6.554277 45 H 5.418175 6.521662 6.823456 6.103157 4.910152 46 H 6.438667 7.423656 7.301257 6.143075 4.914303 47 H 6.771792 7.924899 8.077521 7.111252 5.801532 48 H 7.828311 8.929717 8.929474 7.816231 6.535095 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654281 5.645080 6.483795 7.257101 7.265000 33 H 3.118536 3.594331 4.004612 4.031078 3.601435 34 H 3.194574 3.607866 4.993088 5.875139 5.633380 35 H 2.758099 4.036573 4.993670 5.047801 4.094468 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338136 9.150190 10.519394 11.160749 10.513844 38 H 10.060632 10.644269 12.029935 12.855628 12.386487 39 H 8.159276 8.201723 9.487561 10.617625 10.592942 40 H 5.900335 6.136312 7.476988 8.482168 8.319592 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727530 3.971589 4.907417 4.962253 4.031728 45 H 3.458957 4.487680 5.711455 6.130630 5.424681 46 H 3.320378 3.653667 4.738860 5.444909 5.226992 47 H 4.006637 4.726721 5.642016 5.964148 5.410577 48 H 2.663789 3.188632 3.929216 4.240289 3.854513 31 32 33 34 35 31 C 0.000000 32 H 6.514528 0.000000 33 H 3.113083 4.158738 0.000000 34 H 4.433457 4.937915 4.899520 0.000000 35 H 2.823117 7.116703 4.801451 3.496261 0.000000 36 H 7.842289 8.677282 8.559005 5.246701 5.201355 37 H 9.136165 8.297903 9.273499 5.652431 6.812383 38 H 11.039084 9.039986 10.892938 7.038723 8.940026 39 H 9.449524 7.313857 9.450649 5.027413 8.081432 40 H 7.127297 6.394611 7.532514 2.767106 5.623237 41 H 3.368335 5.285874 4.134770 3.165036 4.518031 42 H 3.389609 8.044740 4.798041 6.928783 6.055454 43 H 2.134963 8.058992 4.132728 6.554556 4.565500 44 H 2.791915 5.150436 2.706498 3.631939 2.574910 45 H 4.098066 4.579262 3.799995 2.544901 3.017908 46 H 4.248065 7.374724 6.209547 2.666755 3.061480 47 H 4.429981 8.567312 6.828813 3.905824 2.517679 48 H 3.069209 7.874691 5.717751 3.760575 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310163 0.000000 38 H 4.711478 2.459584 0.000000 39 H 6.297340 4.956762 4.300710 0.000000 40 H 4.757463 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816716 10.106708 7.357346 5.450513 42 H 11.084970 12.244094 13.927744 11.594675 9.501882 43 H 9.709105 11.156551 13.133669 11.554018 9.237530 44 H 6.037521 7.109320 9.066277 8.305705 6.107513 45 H 4.817809 5.517106 7.341630 6.676235 4.594670 46 H 5.810670 6.875702 8.450152 6.369327 4.032655 47 H 5.372544 6.960233 8.855916 7.529347 5.142446 48 H 6.701202 8.108445 9.920203 8.081979 5.695526 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456338 5.961578 4.511433 0.000000 45 H 4.563511 7.189303 6.073262 1.774091 0.000000 46 H 3.492814 6.401567 6.062549 4.763049 4.394180 47 H 4.895075 6.879772 5.991007 4.921321 4.816775 48 H 3.550836 5.138580 4.553031 4.418679 4.730500 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724252 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436811511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000006 -0.000011 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1718 1452. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000086 -0.000001100 -0.000000810 2 9 -0.000000144 -0.000000382 -0.000000012 3 9 0.000000972 0.000001394 0.000000642 4 8 0.000000293 0.000000207 0.000000300 5 7 -0.000001014 0.000000593 0.000001088 6 7 -0.000000594 0.000000111 0.000000166 7 7 -0.000001075 0.000001186 0.000001554 8 7 0.000000048 -0.000000320 -0.000000517 9 7 -0.000000318 0.000000191 0.000000064 10 6 -0.000001100 0.000000842 0.000001178 11 6 -0.000000441 -0.000000081 0.000000308 12 6 -0.000000479 -0.000000071 0.000000275 13 6 0.000000176 0.000000168 0.000000012 14 6 0.000000279 -0.000000425 -0.000000435 15 6 0.000000993 -0.000000160 -0.000000602 16 6 0.000000324 -0.000000611 -0.000000389 17 6 -0.000000420 -0.000001115 -0.000000653 18 6 -0.000000133 -0.000000520 -0.000000774 19 6 -0.000000541 0.000000069 -0.000000084 20 6 -0.000000112 -0.000000562 -0.000000184 21 6 -0.000000351 -0.000000810 -0.000000173 22 6 -0.000000073 -0.000000789 -0.000000427 23 6 -0.000000189 -0.000000162 -0.000000047 24 6 0.000000084 0.000000036 0.000000443 25 6 0.000000316 -0.000000217 -0.000000166 26 6 0.000000079 0.000000380 0.000000221 27 6 0.000000686 0.000000745 0.000000169 28 6 0.000000739 0.000000998 0.000000322 29 6 0.000000620 0.000000757 0.000000339 30 6 0.000000513 0.000000266 -0.000000048 31 6 0.000000401 0.000000057 -0.000000125 32 1 -0.000001181 0.000001033 0.000001334 33 1 -0.000000828 0.000000468 0.000000562 34 1 0.000000207 0.000000208 0.000000120 35 1 0.000000103 -0.000000528 -0.000000592 36 1 -0.000000386 -0.000001462 -0.000000892 37 1 -0.000000699 -0.000001073 -0.000000588 38 1 -0.000000714 -0.000000805 -0.000000422 39 1 0.000000235 0.000000432 0.000000159 40 1 0.000000336 0.000000139 -0.000000141 41 1 0.000000677 0.000000924 0.000000409 42 1 0.000000806 0.000000914 0.000000392 43 1 0.000000314 0.000000113 -0.000000021 44 1 -0.000000688 -0.000000215 -0.000000070 45 1 -0.000000696 -0.000000293 0.000000056 46 1 0.000000989 0.000000035 -0.000000481 47 1 0.000001013 -0.000000501 -0.000000882 48 1 0.000001056 -0.000000062 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001554 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 0.000000524 RMS 0.000000104 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.23D-11 DEPred=-1.87D-11 R= 6.58D-01 Trust test= 6.58D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.82876202D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92669 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86940 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09884 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 0.00000 0.00000 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11005 0.00000 0.00000 0.00001 0.00001 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00386 0.00000 0.00000 0.00001 0.00001 0.00387 D9 3.10636 0.00000 0.00000 0.00001 0.00001 3.10637 D10 -0.00549 -0.00000 0.00000 -0.00002 -0.00002 -0.00551 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10339 -0.00000 0.00000 -0.00002 -0.00002 -3.10341 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 0.00000 0.00000 0.00000 0.00000 -1.58682 D15 2.55026 0.00000 0.00000 0.00001 0.00001 2.55027 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50695 -0.00000 0.00000 0.00000 0.00000 1.50695 D18 -0.63916 -0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 -0.00000 0.00000 0.00000 0.00000 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00001 -0.00001 -0.00114 D21 3.13296 -0.00000 0.00000 -0.00001 -0.00001 3.13295 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00440 0.00000 0.00000 0.00001 0.00001 0.00441 D25 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12470 0.00000 0.00000 -0.00000 -0.00000 -3.12470 D28 0.01283 -0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D30 0.89636 0.00000 0.00000 -0.00001 -0.00001 0.89635 D31 3.01552 0.00000 0.00000 -0.00000 -0.00000 3.01551 D32 -1.15455 -0.00000 0.00000 -0.00001 -0.00001 -1.15456 D33 3.02987 0.00000 0.00000 -0.00001 -0.00001 3.02986 D34 -1.13416 0.00000 0.00000 -0.00001 -0.00001 -1.13417 D35 0.97896 -0.00000 0.00000 -0.00001 -0.00001 0.97895 D36 -1.16442 0.00000 0.00000 -0.00001 -0.00001 -1.16443 D37 0.95474 0.00000 0.00000 -0.00001 -0.00001 0.95473 D38 3.06786 -0.00000 0.00000 -0.00001 -0.00001 3.06785 D39 -1.04156 -0.00000 0.00000 -0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00000 -0.00000 1.08682 D41 -3.13241 -0.00000 0.00000 -0.00000 -0.00000 -3.13241 D42 3.12619 -0.00000 0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00000 -0.00000 -1.02862 D44 1.03534 -0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 0.00000 0.00000 0.00000 0.00000 1.02089 D46 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D47 -1.06997 0.00000 0.00000 0.00000 0.00000 -1.06997 D48 -0.02019 -0.00000 0.00000 -0.00000 -0.00000 -0.02020 D49 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D50 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 D51 -1.06029 0.00000 0.00000 -0.00000 -0.00000 -1.06029 D52 -2.11725 -0.00000 0.00000 -0.00000 -0.00000 -2.11725 D53 1.04342 -0.00000 0.00000 -0.00000 -0.00000 1.04342 D54 1.00218 -0.00000 0.00000 0.00000 0.00000 1.00219 D55 3.09864 -0.00000 0.00000 0.00000 0.00000 3.09864 D56 -1.09101 -0.00000 0.00000 0.00000 0.00000 -1.09100 D57 -1.13589 0.00000 0.00000 0.00000 0.00000 -1.13588 D58 0.96057 0.00000 0.00000 0.00001 0.00001 0.96057 D59 3.05411 0.00000 0.00000 0.00000 0.00000 3.05411 D60 3.08133 -0.00000 0.00000 0.00000 0.00000 3.08133 D61 -1.10540 -0.00000 0.00000 0.00000 0.00000 -1.10540 D62 0.98814 -0.00000 0.00000 0.00000 0.00000 0.98814 D63 2.35880 -0.00000 0.00000 -0.00002 -0.00002 2.35878 D64 -0.80879 -0.00000 0.00000 -0.00002 -0.00002 -0.80881 D65 -1.77702 -0.00000 0.00000 -0.00002 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0.00000 0.00858 D84 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D85 0.00627 -0.00000 0.00000 0.00000 0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D90 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D93 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 -0.00000 -0.00000 -0.00526 D96 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.026874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972149 6.683889 2 9 0 -2.022718 10.800279 2.799958 3 9 0 2.363359 9.401674 -0.057878 4 8 0 1.083672 8.433649 4.451402 5 7 0 1.115801 11.188038 5.100697 6 7 0 2.092483 10.915206 5.989034 7 7 0 2.736814 12.567196 4.584388 8 7 0 -0.483741 7.382294 6.488684 9 7 0 3.757605 4.217027 11.984181 10 6 0 3.038563 11.767004 5.638122 11 6 0 1.518613 12.169523 4.271779 12 6 0 -0.113288 10.433301 5.104927 13 6 0 -0.057442 9.194438 4.170707 14 6 0 -1.348429 8.333691 4.370286 15 6 0 -1.349777 7.107166 3.450947 16 6 0 -1.467934 7.888970 5.800948 17 6 0 -2.181497 7.280206 8.044549 18 6 0 -0.860939 7.037303 7.767577 19 6 0 2.977489 4.699673 11.271011 20 6 0 0.126035 6.446914 8.681544 21 6 0 -0.110908 6.377410 10.061344 22 6 0 0.818112 5.803917 10.912877 23 6 0 2.015367 5.291656 10.394970 24 6 0 2.267375 5.364764 9.019360 25 6 0 1.329199 5.937573 8.175650 26 6 0 0.054298 9.652225 2.721912 27 6 0 1.172047 9.309956 1.960957 28 6 0 1.278447 9.746381 0.649445 29 6 0 0.303694 10.525240 0.045848 30 6 0 -0.815982 10.874526 0.793108 31 6 0 -0.919922 10.436964 2.102815 32 1 0 3.979968 11.816143 6.168305 33 1 0 0.898778 12.558104 3.475562 34 1 0 0.937440 8.020067 5.322188 35 1 0 -2.212717 8.960732 4.132439 36 1 0 -2.731542 7.071932 8.950879 37 1 0 -1.022420 6.792066 10.479769 38 1 0 0.628988 5.756730 11.979931 39 1 0 3.195413 4.970041 8.619769 40 1 0 1.519394 5.989291 7.109470 41 1 0 1.954083 8.706428 2.404511 42 1 0 0.422934 10.848258 -0.982152 43 1 0 -1.610945 11.481360 0.373714 44 1 0 -0.936749 11.089837 4.817256 45 1 0 -0.268741 10.108211 6.135428 46 1 0 -0.459625 6.501014 3.633325 47 1 0 -2.235846 6.493275 3.632625 48 1 0 -1.352883 7.413209 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895319 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240031 4.786260 0.000000 5 N 5.428727 3.910761 5.599856 2.830066 0.000000 6 N 5.889396 5.207522 6.239335 3.088711 1.348142 7 N 7.615163 5.381387 5.631220 4.453850 2.190054 8 N 2.554263 5.259066 7.418987 2.777165 4.355311 9 N 9.345455 12.692568 13.184676 9.037288 10.146747 10 C 7.175844 5.882711 6.204442 4.042420 2.078711 11 C 6.595886 4.072114 5.207736 3.765394 1.346356 12 C 4.081848 3.015539 5.818298 2.420416 1.442326 13 C 4.030184 2.884438 4.876901 1.399904 2.493154 14 C 2.843375 3.000775 5.875934 2.435505 3.840992 15 C 3.714441 3.809950 5.600358 2.946547 5.045222 16 C 1.736837 4.217754 7.161908 2.937455 4.248516 17 C 1.714133 6.318375 9.529202 4.990237 5.899966 18 C 2.541608 6.339318 8.787725 4.090026 5.314918 19 C 8.186564 11.574895 12.281274 8.002261 9.145356 20 C 3.981020 7.626400 9.492825 4.770564 6.023318 21 C 4.698409 8.714615 10.847434 6.093158 7.018189 22 C 6.072019 9.942505 11.648567 6.981165 7.928355 23 C 6.761970 10.214464 11.237233 6.787207 7.975329 24 C 6.292199 9.307560 9.934893 5.628982 7.112844 25 C 4.977259 7.986195 8.992245 4.490066 6.088370 26 C 5.254870 2.374471 3.622399 2.352802 3.023926 27 C 6.417185 3.623743 2.345918 2.641599 3.659005 28 C 7.585364 4.078370 1.340210 4.026920 4.681716 29 C 7.825725 3.615656 2.348484 4.938829 5.162395 30 C 6.908504 2.342898 3.605784 4.790583 4.731321 31 C 5.588266 1.354314 4.064524 3.680152 3.700753 32 H 7.951297 6.957728 6.870840 4.772583 3.120538 33 H 6.798855 3.475848 4.959158 4.242355 2.136643 34 H 4.129962 4.780560 5.734736 0.975039 3.180708 35 H 2.836821 2.279372 6.220423 3.353466 4.120370 36 H 2.449982 7.227505 10.608649 6.054372 6.824095 37 H 4.422725 8.720428 11.371700 6.593301 7.268492 38 H 6.770983 10.804667 12.696555 8.003210 8.778380 39 H 7.117950 9.751449 9.779226 5.816469 7.441246 40 H 4.918265 7.366414 7.982952 3.637316 5.587936 41 H 6.558437 4.511711 2.591184 2.240935 3.759059 42 H 8.859635 4.504206 2.590779 5.982510 6.131603 43 H 7.345495 2.553446 4.506269 5.759952 5.464938 44 H 4.159693 2.309256 6.124340 3.357273 2.074354 45 H 3.480427 3.831547 6.766401 2.732969 2.038051 46 H 4.210521 4.649886 5.477961 2.605013 5.157843 47 H 3.467499 4.391930 6.575050 3.931239 5.952274 48 H 4.608118 3.475539 4.880060 3.343431 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400914 6.393866 0.000000 9 N 9.142211 11.203761 7.629444 0.000000 10 C 1.320517 1.357098 5.688212 9.888965 0.000000 11 C 2.202635 1.319046 5.642841 11.302054 2.083065 12 C 2.424727 3.598270 3.370558 10.047388 3.463701 13 C 3.299929 4.399374 2.972981 10.018961 4.284466 14 C 4.596133 5.887072 2.477994 10.049374 5.713208 15 C 5.726448 6.913526 3.170735 10.356367 6.764270 16 C 4.676542 6.406694 1.303203 8.889420 5.947619 17 C 5.975389 8.007170 2.305106 7.757364 7.291864 18 C 5.188839 7.325042 1.377267 6.860368 6.489281 19 C 8.204594 10.327961 6.484382 1.161955 9.037717 20 C 5.575138 7.814135 2.460772 5.391484 6.785911 21 C 6.483073 8.741854 3.729972 4.830108 7.650606 22 C 7.210654 9.459024 4.874380 3.508066 8.265098 23 C 7.144406 9.338996 5.086785 2.591488 8.099671 24 C 6.326205 8.471385 4.247750 3.511161 7.281220 25 C 5.490057 7.670101 2.867023 4.833461 6.583558 26 C 4.052580 4.377416 4.430649 11.359819 4.677864 27 C 4.432768 4.465478 5.192094 11.536380 4.800261 28 C 5.526302 5.056442 6.541478 12.852868 5.662846 29 C 6.218786 5.539676 7.211679 13.937247 6.347836 30 C 5.954701 5.464549 6.689219 13.801453 6.255253 31 C 4.940242 4.905896 5.362566 12.578086 5.471472 32 H 2.099149 2.149025 6.299711 9.571855 1.081551 33 H 3.231344 2.146615 6.146485 12.253287 3.143435 34 H 3.187575 4.945551 1.946079 8.173041 4.307443 35 H 5.079533 6.140741 3.321554 10.945197 6.141513 36 H 6.842112 8.897589 3.348333 7.711059 8.143228 37 H 6.846138 9.068599 4.070295 5.634068 8.042583 38 H 8.040058 10.272265 5.833902 3.486968 9.063552 39 H 6.594104 8.614603 4.888421 3.493187 7.423848 40 H 5.084137 7.150314 2.517614 5.649187 6.152618 41 H 4.212679 4.502229 4.937286 10.732078 4.582517 42 H 7.168633 6.268585 8.285430 14.940517 7.177300 43 H 6.750387 6.149132 7.447536 14.710364 7.029474 44 H 3.252661 3.966344 4.092036 10.983500 4.115274 45 H 2.499609 4.181589 2.757107 9.226344 3.733251 46 H 5.616735 6.922450 2.988363 9.630079 6.632283 47 H 6.621221 7.907320 3.466598 10.528592 7.723576 48 H 6.082928 6.931986 4.178292 11.320453 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544333 1.564405 0.000000 15 C 5.876129 3.915064 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199308 4.781305 4.814826 3.912039 4.671497 18 C 6.650004 4.379668 4.270400 3.668768 4.344783 19 C 10.340030 8.969280 8.934654 8.918501 9.256060 20 C 7.357551 5.361040 5.284903 4.931625 5.474769 21 C 8.350028 6.404399 6.529786 6.143829 6.764960 22 C 9.225823 7.485385 7.597308 7.341605 7.878998 23 C 9.222000 7.678037 7.633459 7.540950 7.927152 24 C 8.330961 6.832306 6.601561 6.595639 6.864909 25 C 7.356173 5.632200 5.345045 5.233724 5.555869 26 C 3.298954 2.513349 1.523503 2.534425 2.996705 27 C 3.692849 3.577504 2.531400 3.620878 3.664963 28 C 4.364700 4.718062 3.806380 4.768734 4.660626 29 C 4.694486 5.077067 4.349244 5.121832 5.100186 30 C 4.385032 4.390927 3.847889 4.419903 4.641341 31 C 3.694945 3.108593 2.562014 3.122306 3.617981 32 H 3.127292 4.449468 5.211949 6.614541 7.613454 33 H 1.081274 2.862498 3.565365 4.867867 5.896552 34 H 4.319618 2.641009 1.922198 2.495932 3.092942 35 H 4.923269 2.742589 2.168247 1.093959 2.155181 36 H 8.120543 5.739808 5.874171 4.948421 5.670958 37 H 8.597269 6.555459 6.819592 6.309412 7.043492 38 H 10.066327 8.347872 8.559965 8.273911 8.859049 39 H 8.576084 7.290324 6.944116 7.072394 7.207134 40 H 6.800571 5.141310 4.625550 4.606924 4.781901 41 H 3.958454 3.814231 2.721000 3.861320 3.816826 42 H 5.527210 6.124724 5.433032 6.173278 6.065529 43 H 5.046050 5.072059 4.696865 5.094047 5.354544 44 H 2.737165 1.091734 2.187177 2.822340 4.230728 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037636 4.212890 2.775800 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238381 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501874 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539162 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860922 6.241452 5.756233 10.303393 6.767302 27 C 4.871780 7.237144 6.558569 10.544735 7.379529 28 C 6.126220 8.528822 7.910998 11.881653 8.759518 29 C 6.573414 8.982519 8.552613 12.926357 9.551940 30 C 5.866604 8.207751 7.960498 12.739925 9.094975 31 C 4.524243 6.845502 6.606868 11.496179 7.764934 32 H 6.725866 7.877733 6.987801 8.814007 7.070911 33 H 5.727963 7.630200 7.210911 11.262549 8.065111 34 H 2.456058 4.205522 3.190599 7.111632 3.797165 35 H 2.118325 4.257905 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603307 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029569 2.682801 4.594298 2.149949 41 H 4.890217 7.137729 6.282739 9.783469 6.917247 42 H 7.638273 10.049646 9.629614 13.945280 10.622947 43 H 6.510038 8.764527 8.659178 13.630704 9.868272 44 H 3.390480 5.145688 5.013299 9.889712 6.133430 45 H 2.544597 3.911649 3.527760 8.134157 4.477014 46 H 2.764362 4.799051 4.188162 8.566962 5.082366 47 H 2.690591 4.481885 4.391374 9.420234 5.574246 48 H 3.434104 5.704710 5.401272 10.236035 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038592 9.082114 9.040806 7.933340 6.720660 27 C 8.709884 9.620523 9.380326 8.159984 7.072487 28 C 10.092775 11.004225 10.740712 9.499054 8.435245 29 C 10.848343 11.859505 11.722823 10.536151 9.391061 30 C 10.325763 11.436392 11.462144 10.369946 9.136587 31 C 8.970655 10.104607 10.190680 9.150118 7.885581 32 H 7.840333 8.285840 8.018310 7.258221 6.753784 33 H 9.088067 10.046850 10.095853 9.184274 8.130653 34 H 5.124154 6.015095 5.859973 4.742198 3.554223 35 H 6.800226 8.070053 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271426 5.282829 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265325 9.061308 8.689757 7.417621 6.431414 42 H 11.926117 12.926455 12.761292 11.554259 10.430794 43 H 11.052176 12.215058 12.324291 11.278355 10.012404 44 H 7.098551 8.256941 8.569993 7.791055 6.554323 45 H 5.418174 6.521673 6.823493 6.103215 4.910208 46 H 6.438658 7.423641 7.301232 6.143042 4.914273 47 H 6.771795 7.924894 8.077500 7.111220 5.801502 48 H 7.828305 8.929707 8.929455 7.816207 6.535073 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654295 5.645101 6.483822 7.257128 7.265021 33 H 3.118536 3.594324 4.004606 4.031080 3.601444 34 H 3.194575 3.607870 4.993092 5.875142 5.633381 35 H 2.758098 4.036573 4.993668 5.047795 4.094460 36 H 7.295124 8.312988 9.599297 10.021855 9.202082 37 H 8.338116 9.150171 10.519374 11.160729 10.513824 38 H 10.060619 10.644255 12.029922 12.855615 12.386476 39 H 8.159300 8.201747 9.487584 10.617646 10.592963 40 H 5.900361 6.136339 7.477012 8.482189 8.319611 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084131 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727521 3.971580 4.907405 4.962239 4.031714 45 H 3.458955 4.487682 5.711455 6.130627 5.424675 46 H 3.320379 3.653673 4.738865 5.444910 5.226990 47 H 4.006634 4.726722 5.642013 5.964141 5.410566 48 H 2.663785 3.188630 3.929212 4.240282 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113091 4.158739 0.000000 34 H 4.433457 4.937923 4.899520 0.000000 35 H 2.823110 7.116704 4.801455 3.496262 0.000000 36 H 7.842282 8.677247 8.558995 5.246693 5.201357 37 H 9.136145 8.297828 9.273462 5.652405 6.812380 38 H 11.039073 9.039942 10.892922 7.038706 8.940026 39 H 9.449546 7.313981 9.450719 5.027439 8.081437 40 H 7.127317 6.394718 7.532580 2.767147 5.623241 41 H 3.368335 5.285895 4.134759 3.165042 4.518034 42 H 3.389608 8.044770 4.798043 6.928786 6.055448 43 H 2.134963 8.059012 4.132741 6.554556 4.565491 44 H 2.791902 5.150433 2.706494 3.631945 2.574909 45 H 4.098058 4.579262 3.799995 2.544912 3.017900 46 H 4.248062 7.374735 6.209548 2.666753 3.061480 47 H 4.429972 8.567318 6.828813 3.905824 2.517677 48 H 3.069202 7.874699 5.717749 3.760572 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310179 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296997 4.956641 2.475664 0.000000 41 H 8.214718 8.816697 10.106694 7.357372 5.450544 42 H 11.084965 12.244075 13.927731 11.594695 9.501901 43 H 9.709096 11.156531 13.133657 11.554038 9.237546 44 H 6.037522 7.109305 9.066282 8.305767 6.107573 45 H 4.817795 5.517078 7.341629 6.676309 4.594746 46 H 5.810674 6.875700 8.450140 6.369287 4.032613 47 H 5.372559 6.960248 8.855918 7.529304 5.142400 48 H 6.701210 8.108446 9.920196 8.081948 5.695496 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961563 4.511419 0.000000 45 H 4.563517 7.189299 6.073253 1.774091 0.000000 46 H 3.492825 6.401567 6.062545 4.763049 4.394181 47 H 4.895081 6.879764 5.990993 4.921320 4.816772 48 H 3.550837 5.138573 4.553022 4.418673 4.730495 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434826238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000005 0.000013 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 1102 310. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000218 -0.000001225 -0.000000861 2 9 -0.000000112 -0.000000200 -0.000000447 3 9 0.000001048 0.000001381 0.000000580 4 8 0.000000189 0.000000560 -0.000000020 5 7 -0.000000110 -0.000000264 -0.000000027 6 7 -0.000001281 0.000001005 0.000001344 7 7 -0.000000761 0.000000387 0.000000553 8 7 0.000000131 -0.000000473 -0.000000095 9 7 -0.000000033 -0.000000072 0.000000464 10 6 -0.000000972 0.000000643 0.000001055 11 6 -0.000001445 0.000001299 0.000001505 12 6 -0.000000353 -0.000000063 0.000000090 13 6 -0.000000047 -0.000000075 -0.000000028 14 6 0.000000337 -0.000000305 -0.000000443 15 6 0.000000803 -0.000000269 -0.000000550 16 6 -0.000000032 -0.000000586 -0.000000637 17 6 0.000000004 -0.000001118 -0.000000851 18 6 -0.000000051 -0.000000851 -0.000000260 19 6 -0.000000288 0.000000120 -0.000000126 20 6 -0.000000122 -0.000000506 -0.000000353 21 6 -0.000000534 -0.000000717 -0.000000793 22 6 -0.000000823 -0.000000481 -0.000000167 23 6 -0.000000001 -0.000000342 0.000000083 24 6 0.000000137 0.000000109 -0.000000333 25 6 -0.000000150 0.000000093 -0.000000078 26 6 0.000000588 0.000000195 0.000000008 27 6 0.000000451 0.000000748 0.000000465 28 6 0.000000846 0.000000882 0.000000455 29 6 0.000000719 0.000000746 0.000000219 30 6 0.000000221 0.000000380 0.000000183 31 6 0.000000211 0.000000083 -0.000000040 32 1 -0.000001095 0.000000945 0.000001290 33 1 -0.000000651 0.000000447 0.000000806 34 1 0.000000154 0.000000198 0.000000005 35 1 0.000000261 -0.000000639 -0.000000457 36 1 -0.000000344 -0.000001333 -0.000001008 37 1 -0.000000576 -0.000001181 -0.000000555 38 1 -0.000000703 -0.000000862 -0.000000227 39 1 0.000000381 0.000000415 0.000000183 40 1 0.000000407 0.000000114 0.000000025 41 1 0.000000644 0.000000900 0.000000403 42 1 0.000000825 0.000000949 0.000000298 43 1 0.000000304 0.000000159 -0.000000062 44 1 -0.000000533 -0.000000366 0.000000194 45 1 -0.000000573 -0.000000227 0.000000089 46 1 0.000001057 0.000000006 -0.000000466 47 1 0.000001054 -0.000000521 -0.000000898 48 1 0.000001034 -0.000000090 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 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 0.000000600 RMS 0.000000127 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= 5.00D-12 DEPred=-3.03D-11 R=-1.65D-01 Trust test=-1.65D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.16502297D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635445D-03 Quartic linear search produced a step of -0.51531. Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 -0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 -0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 -0.00000 0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 -0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 0.00000 2.01239 A10 2.12075 0.00000 -0.00000 0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 -0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 0.00000 -0.00000 0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 -0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 -0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 0.00000 0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 0.00000 1.93015 A36 1.89777 -0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 0.00000 2.24680 A45 1.98998 -0.00000 -0.00000 0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 0.00000 2.20516 A48 2.11623 -0.00000 -0.00000 0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A50 2.07438 0.00000 -0.00000 0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A53 2.07678 -0.00000 -0.00000 0.00000 -0.00000 2.07678 A54 2.09132 -0.00000 -0.00000 0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 0.00000 2.10137 A56 2.09046 0.00000 -0.00000 0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 0.00000 2.09190 A61 2.09070 -0.00000 -0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 -0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 -0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.09884 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 -0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 -0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 -0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 0.00000 2.07601 A74 2.13520 -0.00000 -0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 -0.00000 0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 0.00000 0.00000 -0.00000 0.00000 2.08204 A79 2.12107 -0.00000 -0.00000 0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 -0.00000 -0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 -0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D2 3.11795 -0.00000 -0.00000 -0.00000 -0.00000 3.11795 D3 0.00711 0.00000 -0.00000 0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 -0.00000 0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 -0.00000 0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 -0.00000 0.00000 -0.00000 -0.88148 D7 -2.97792 0.00000 -0.00000 0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 -0.00001 -0.00000 -0.00001 0.00386 D9 3.10637 -0.00000 -0.00001 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-3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 -0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.554170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961292 7.972137 6.683886 2 9 0 -2.022717 10.800290 2.799958 3 9 0 2.363355 9.401669 -0.057879 4 8 0 1.083667 8.433645 4.451398 5 7 0 1.115807 11.188031 5.100699 6 7 0 2.092487 10.915195 5.989036 7 7 0 2.736828 12.567177 4.584384 8 7 0 -0.483743 7.382295 6.488684 9 7 0 3.757612 4.217050 11.984187 10 6 0 3.038574 11.766983 5.638118 11 6 0 1.518621 12.169516 4.271783 12 6 0 -0.113285 10.433299 5.104929 13 6 0 -0.057446 9.194438 4.170706 14 6 0 -1.348433 8.333693 4.370286 15 6 0 -1.349786 7.107169 3.450946 16 6 0 -1.467938 7.888968 5.800948 17 6 0 -2.181502 7.280195 8.044546 18 6 0 -0.860942 7.037299 7.767576 19 6 0 2.977496 4.699691 11.271014 20 6 0 0.126034 6.446915 8.681544 21 6 0 -0.110918 6.377393 10.061341 22 6 0 0.818104 5.803906 10.912876 23 6 0 2.015371 5.291668 10.394972 24 6 0 2.267387 5.364794 9.019364 25 6 0 1.329209 5.937596 8.175653 26 6 0 0.054294 9.652226 2.721912 27 6 0 1.172042 9.309954 1.960956 28 6 0 1.278444 9.746379 0.649444 29 6 0 0.303694 10.525243 0.045848 30 6 0 -0.815981 10.874533 0.793109 31 6 0 -0.919922 10.436969 2.102815 32 1 0 3.979982 11.816115 6.168298 33 1 0 0.898786 12.558102 3.475568 34 1 0 0.937436 8.020064 5.322183 35 1 0 -2.212721 8.960736 4.132442 36 1 0 -2.731548 7.071919 8.950874 37 1 0 -1.022440 6.792031 10.479764 38 1 0 0.628973 5.756705 11.979927 39 1 0 3.195434 4.970089 8.619777 40 1 0 1.519411 5.989327 7.109476 41 1 0 1.954076 8.706421 2.404509 42 1 0 0.422936 10.848262 -0.982151 43 1 0 -1.610941 11.481371 0.373716 44 1 0 -0.936745 11.089838 4.817263 45 1 0 -0.268737 10.108207 6.135430 46 1 0 -0.459635 6.501015 3.633320 47 1 0 -2.235855 6.493279 3.632624 48 1 0 -1.352894 7.413214 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895331 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643133 4.240033 4.786256 0.000000 5 N 5.428737 3.910765 5.599856 2.830064 0.000000 6 N 5.889405 5.207525 6.239336 3.088711 1.348142 7 N 7.615173 5.381388 5.631211 4.453842 2.190053 8 N 2.554263 5.259071 7.418985 2.777166 4.355305 9 N 9.345455 12.692569 13.184672 9.037288 10.146729 10 C 7.175854 5.882713 6.204436 4.042414 2.078711 11 C 6.595896 4.072115 5.207737 3.765392 1.346356 12 C 4.081857 3.015544 5.818298 2.420415 1.442326 13 C 4.030187 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714434 3.809955 5.600357 2.946547 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248517 17 C 1.714133 6.318384 9.529200 4.990239 5.899971 18 C 2.541608 6.339325 8.787723 4.090027 5.314917 19 C 8.186565 11.574896 12.281270 8.002260 9.145339 20 C 3.981020 7.626405 9.492823 4.770565 6.023311 21 C 4.698408 8.714623 10.847436 6.093165 7.018194 22 C 6.072019 9.942511 11.648569 6.981171 7.928355 23 C 6.761971 10.214465 11.237229 6.787207 7.975315 24 C 6.292200 9.307557 9.934884 5.628975 7.112817 25 C 4.977260 7.986193 8.992236 4.490059 6.088345 26 C 5.254874 2.374472 3.622399 2.352801 3.023927 27 C 6.417186 3.623743 2.345918 2.641596 3.659006 28 C 7.585366 4.078370 1.340210 4.026917 4.681717 29 C 7.825729 3.615655 2.348484 4.938827 5.162396 30 C 6.908510 2.342898 3.605784 4.790581 4.731323 31 C 5.588273 1.354314 4.064524 3.680152 3.700755 32 H 7.951306 6.957730 6.870831 4.772576 3.120538 33 H 6.798866 3.475849 4.959161 4.242354 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180705 35 H 2.836821 2.279380 6.220425 3.353466 4.120371 36 H 2.449982 7.227513 10.608647 6.054374 6.824101 37 H 4.422724 8.720442 11.371707 6.593313 7.268511 38 H 6.770982 10.804676 12.696559 8.003219 8.778387 39 H 7.117952 9.751442 9.779211 5.816457 7.441207 40 H 4.918268 7.366408 7.982937 3.637299 5.587897 41 H 6.558435 4.511712 2.591184 2.240931 3.759058 42 H 8.859639 4.504206 2.590779 5.982507 6.131604 43 H 7.345503 2.553446 4.506269 5.759951 5.464940 44 H 4.159703 2.309262 6.124343 3.357273 2.074354 45 H 3.480438 3.831552 6.766401 2.732969 2.038050 46 H 4.210515 4.649890 5.477957 2.605013 5.157842 47 H 3.467489 4.391936 6.575050 3.931239 5.952275 48 H 4.608112 3.475542 4.880061 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400908 6.393859 0.000000 9 N 9.142189 11.203736 7.629444 0.000000 10 C 1.320518 1.357098 5.688205 9.888938 0.000000 11 C 2.202635 1.319046 5.642836 11.302034 2.083065 12 C 2.424727 3.598270 3.370554 10.047376 3.463701 13 C 3.299930 4.399371 2.972980 10.018959 4.284464 14 C 4.596133 5.887069 2.477995 10.049375 5.713206 15 C 5.726448 6.913522 3.170738 10.356376 6.764266 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975394 8.007176 2.305106 7.757365 7.291869 18 C 5.188837 7.325040 1.377267 6.860369 6.489278 19 C 8.204574 10.327936 6.484383 1.161955 9.037692 20 C 5.575129 7.814126 2.460772 5.391485 6.785901 21 C 6.483078 8.741860 3.729973 4.830108 7.650613 22 C 7.210653 9.459024 4.874381 3.508066 8.265098 23 C 7.144388 9.338976 5.086785 2.591488 8.099649 24 C 6.326171 8.471348 4.247749 3.511162 7.281180 25 C 5.490025 7.670068 2.867022 4.833462 6.583522 26 C 4.052582 4.377411 4.430649 11.359817 4.677861 27 C 4.432770 4.465471 5.192092 11.536377 4.800256 28 C 5.526304 5.056435 6.541477 12.852865 5.662841 29 C 6.218788 5.539670 7.211679 13.937244 6.347832 30 C 5.954703 5.464546 6.689221 13.801451 6.255252 31 C 4.940245 4.905893 5.362568 12.578085 5.471471 32 H 2.099149 2.149025 6.299702 9.571823 1.081551 33 H 3.231344 2.146615 6.146481 12.253270 3.143435 34 H 3.187573 4.945543 1.946079 8.173041 4.307436 35 H 5.079534 6.140741 3.321554 10.945197 6.141513 36 H 6.842117 8.897596 3.348333 7.711061 8.143236 37 H 6.846159 9.068622 4.070297 5.634067 8.042606 38 H 8.040067 10.272275 5.833903 3.486967 9.063562 39 H 6.594056 8.614549 4.888419 3.493189 7.423791 40 H 5.084090 7.150265 2.517612 5.649188 6.152565 41 H 4.212680 4.502221 4.937283 10.732075 4.582511 42 H 7.168635 6.268579 8.285431 14.940514 7.177296 43 H 6.750389 6.149130 7.447539 14.710362 7.029474 44 H 3.252660 3.966345 4.092033 10.983488 4.115275 45 H 2.499608 4.181590 2.757102 9.226330 3.733251 46 H 5.616735 6.922443 2.988368 9.630091 6.632277 47 H 6.621221 7.907317 3.466601 10.528602 7.723572 48 H 6.082929 6.931982 4.178295 11.320462 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479451 17 C 7.199313 4.781310 4.814828 3.912039 4.671493 18 C 6.650003 4.379668 4.270401 3.668769 4.344784 19 C 10.340012 8.969269 8.934651 8.918502 9.256068 20 C 7.357544 5.361035 5.284903 4.931625 5.474773 21 C 8.350034 6.404404 6.529791 6.143831 6.764961 22 C 9.225824 7.485386 7.597311 7.341607 7.879000 23 C 9.221985 7.678027 7.633457 7.540951 7.927158 24 C 8.330932 6.832287 6.601553 6.595639 6.864918 25 C 7.356147 5.632182 5.345037 5.233724 5.555878 26 C 3.298955 2.513351 1.523503 2.534425 2.996706 27 C 3.692849 3.577505 2.531399 3.620878 3.664962 28 C 4.364701 4.718063 3.806380 4.768734 4.660626 29 C 4.694487 5.077069 4.349244 5.121834 5.100188 30 C 4.385034 4.390930 3.847890 4.419906 4.641344 31 C 3.694947 3.108595 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211946 6.614538 7.613449 33 H 1.081274 2.862498 3.565366 4.867869 5.896554 34 H 4.319615 2.641007 1.922198 2.495931 3.092943 35 H 4.923271 2.742591 2.168246 1.093959 2.155181 36 H 8.120550 5.739814 5.874173 4.948421 5.670954 37 H 8.597288 6.555474 6.819602 6.309415 7.043490 38 H 10.066335 8.347878 8.559971 8.273913 8.859050 39 H 8.576043 7.290297 6.944104 7.072393 7.207146 40 H 6.800532 5.141282 4.625535 4.606923 4.781914 41 H 3.958454 3.814231 2.720998 3.861317 3.816823 42 H 5.527211 6.124726 5.433032 6.173280 6.065531 43 H 5.046051 5.072062 4.696866 5.094052 5.354548 44 H 2.737165 1.091734 2.187177 2.822342 4.230731 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037635 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719885 3.028173 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772713 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940815 3.761741 2.452864 2.422912 25 C 4.155852 3.760964 2.484479 3.718941 1.401057 26 C 3.860923 6.241454 5.756234 10.303391 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910998 11.881649 8.759517 29 C 6.573416 8.982522 8.552614 12.926354 9.551940 30 C 5.866608 8.207755 7.960501 12.739923 9.094976 31 C 4.524247 6.845507 6.606871 11.496178 7.764936 32 H 6.725864 7.877738 6.987798 8.813977 7.070900 33 H 5.727965 7.630205 7.210911 11.262532 8.065106 34 H 2.456059 4.205525 3.190601 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080444 2.213720 6.603309 2.937506 37 H 4.826289 2.740806 2.728040 4.582952 2.161410 38 H 6.864646 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880385 4.631824 2.673887 3.406765 40 H 3.774272 4.029572 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783465 6.917244 42 H 7.638275 10.049649 9.629616 13.945277 10.622947 43 H 6.510043 8.764534 8.659182 13.630702 9.868274 44 H 3.390482 5.145693 5.013299 9.889700 6.133425 45 H 2.544598 3.911655 3.527759 8.134144 4.477008 46 H 2.764362 4.799048 4.188164 8.566972 5.082371 47 H 2.690589 4.481879 4.391374 9.420243 5.574249 48 H 3.434104 5.704707 5.401273 10.236043 6.523406 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038597 9.082118 9.040805 7.933333 6.720653 27 C 8.709887 9.620525 9.380323 8.159975 7.072479 28 C 10.092779 11.004228 10.740709 9.499045 8.435237 29 C 10.848348 11.859508 11.722821 10.536144 9.391055 30 C 10.325768 11.436396 11.462143 10.369940 9.136582 31 C 8.970662 10.104611 10.190679 9.150112 7.885576 32 H 7.840340 8.285840 8.018285 7.258175 6.753744 33 H 9.088072 10.046851 10.095840 9.184249 8.130631 34 H 5.124161 6.015100 5.859972 4.742191 3.554215 35 H 6.800226 8.070053 8.399888 7.542161 6.167025 36 H 2.929710 4.249392 5.271428 5.282832 4.286887 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265328 9.061309 8.689753 7.417611 6.431404 42 H 11.926121 12.926459 12.761290 11.554252 10.430788 43 H 11.052182 12.215063 12.324291 11.278351 10.012400 44 H 7.098555 8.256941 8.569983 7.791037 6.554306 45 H 5.418178 6.521673 6.823482 6.103194 4.910187 46 H 6.438659 7.423645 7.301241 6.143055 4.914284 47 H 6.771793 7.924895 8.077508 7.111233 5.801515 48 H 7.828307 8.929710 8.929462 7.816216 6.535081 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483815 7.257123 7.265018 33 H 3.118538 3.594326 4.004609 4.031082 3.601446 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993670 5.047799 4.094465 36 H 7.295127 8.312988 9.599297 10.021858 9.202087 37 H 8.338126 9.150179 10.519383 11.160739 10.513835 38 H 10.060626 10.644261 12.029927 12.855622 12.386483 39 H 8.159288 8.201734 9.487571 10.617634 10.592952 40 H 5.900349 6.136325 7.476999 8.482177 8.319602 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320379 3.653671 4.738863 5.444909 5.226991 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663786 3.188630 3.929213 4.240285 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113093 4.158739 0.000000 34 H 4.433457 4.937914 4.899517 0.000000 35 H 2.823115 7.116703 4.801458 3.496261 0.000000 36 H 7.842287 8.677255 8.559001 5.246696 5.201355 37 H 9.136156 8.297854 9.273481 5.652417 6.812382 38 H 11.039080 9.039953 10.892930 7.038714 8.940026 39 H 9.449536 7.313914 9.450683 5.027427 8.081435 40 H 7.127308 6.394660 7.532546 2.767128 5.623238 41 H 3.368335 5.285887 4.134760 3.165038 4.518033 42 H 3.389608 8.044764 4.798046 6.928784 6.055452 43 H 2.134963 8.059011 4.132743 6.554556 4.565497 44 H 2.791907 5.150434 2.706495 3.631944 2.574912 45 H 4.098061 4.579262 3.799995 2.544910 3.017901 46 H 4.248064 7.374727 6.209548 2.666754 3.061480 47 H 4.429976 8.567313 6.828815 3.905824 2.517677 48 H 3.069205 7.874695 5.717752 3.760572 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310171 0.000000 38 H 4.711481 2.459584 0.000000 39 H 6.297335 4.956762 4.300709 0.000000 40 H 4.757457 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816704 10.106699 7.357357 5.450527 42 H 11.084968 12.244084 13.927737 11.594683 9.501890 43 H 9.709102 11.156543 13.133665 11.554028 9.237538 44 H 6.037527 7.109319 9.066286 8.305742 6.107549 45 H 4.817801 5.517094 7.341635 6.676280 4.594715 46 H 5.810671 6.875699 8.450143 6.369303 4.032630 47 H 5.372552 6.960240 8.855916 7.529323 5.142420 48 H 6.701206 8.108444 9.920198 8.081960 5.695508 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492820 6.401567 6.062547 4.763051 4.394181 47 H 4.895078 6.879767 5.990999 4.921322 4.816772 48 H 3.550836 5.138576 4.553026 4.418677 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435539060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3164 1673. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000080 -0.000001174 -0.000000866 2 9 -0.000000061 -0.000000334 -0.000000222 3 9 0.000001029 0.000001384 0.000000604 4 8 0.000000248 0.000000364 0.000000173 5 7 -0.000000780 0.000000317 0.000000614 6 7 -0.000000802 0.000000385 0.000000759 7 7 -0.000001044 0.000000870 0.000001211 8 7 0.000000088 -0.000000363 -0.000000461 9 7 -0.000000293 0.000000127 0.000000155 10 6 -0.000001012 0.000000830 0.000001019 11 6 -0.000000684 0.000000482 0.000000699 12 6 -0.000000503 -0.000000087 0.000000164 13 6 0.000000110 0.000000019 0.000000006 14 6 0.000000315 -0.000000347 -0.000000395 15 6 0.000000869 -0.000000217 -0.000000586 16 6 0.000000095 -0.000000581 -0.000000520 17 6 -0.000000328 -0.000001072 -0.000000760 18 6 -0.000000113 -0.000000676 -0.000000496 19 6 -0.000000231 -0.000000009 0.000000066 20 6 -0.000000136 -0.000000505 -0.000000352 21 6 -0.000000447 -0.000000821 -0.000000264 22 6 -0.000000341 -0.000000673 -0.000000289 23 6 -0.000000208 -0.000000196 -0.000000048 24 6 0.000000100 0.000000050 0.000000127 25 6 0.000000268 -0.000000118 -0.000000161 26 6 0.000000299 0.000000319 0.000000118 27 6 0.000000615 0.000000732 0.000000277 28 6 0.000000762 0.000000967 0.000000372 29 6 0.000000671 0.000000755 0.000000278 30 6 0.000000403 0.000000312 0.000000048 31 6 0.000000199 0.000000108 -0.000000049 32 1 -0.000001166 0.000000988 0.000001317 33 1 -0.000000743 0.000000438 0.000000700 34 1 0.000000189 0.000000201 0.000000072 35 1 0.000000199 -0.000000560 -0.000000538 36 1 -0.000000389 -0.000001407 -0.000000883 37 1 -0.000000691 -0.000001079 -0.000000564 38 1 -0.000000708 -0.000000811 -0.000000352 39 1 0.000000288 0.000000414 0.000000163 40 1 0.000000352 0.000000125 -0.000000118 41 1 0.000000668 0.000000909 0.000000412 42 1 0.000000816 0.000000927 0.000000355 43 1 0.000000311 0.000000128 -0.000000034 44 1 -0.000000649 -0.000000295 0.000000076 45 1 -0.000000613 -0.000000265 0.000000096 46 1 0.000001037 0.000000019 -0.000000477 47 1 0.000001044 -0.000000507 -0.000000887 48 1 0.000001045 -0.000000075 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001407 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 0.000000116 RMS 0.000000026 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= -1.82D-11 DEPred=-3.55D-11 R= 5.12D-01 Trust test= 5.12D-01 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-7.72789817D-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= 2.33635439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.424005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972144 6.683889 2 9 0 -2.022717 10.800285 2.799957 3 9 0 2.363361 9.401673 -0.057875 4 8 0 1.083669 8.433646 4.451400 5 7 0 1.115803 11.188035 5.100697 6 7 0 2.092486 10.915203 5.989032 7 7 0 2.736817 12.567189 4.584381 8 7 0 -0.483743 7.382293 6.488684 9 7 0 3.757608 4.217037 11.984184 10 6 0 3.038568 11.766997 5.638114 11 6 0 1.518612 12.169522 4.271780 12 6 0 -0.113286 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333691 4.370286 15 6 0 -1.349782 7.107167 3.450947 16 6 0 -1.467936 7.888968 5.800948 17 6 0 -2.181500 7.280201 8.044548 18 6 0 -0.860941 7.037300 7.767577 19 6 0 2.977492 4.699680 11.271012 20 6 0 0.126035 6.446914 8.681544 21 6 0 -0.110912 6.377403 10.061343 22 6 0 0.818109 5.803913 10.912877 23 6 0 2.015369 5.291660 10.394971 24 6 0 2.267380 5.364776 9.019362 25 6 0 1.329203 5.937582 8.175651 26 6 0 0.054296 9.652225 2.721913 27 6 0 1.172046 9.309955 1.960958 28 6 0 1.278448 9.746381 0.649447 29 6 0 0.303698 10.525243 0.045849 30 6 0 -0.815979 10.874530 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979976 11.816133 6.168292 33 1 0 0.898774 12.558105 3.475566 34 1 0 0.937437 8.020064 5.322185 35 1 0 -2.212720 8.960733 4.132441 36 1 0 -2.731544 7.071928 8.950878 37 1 0 -1.022428 6.792052 10.479767 38 1 0 0.628983 5.756720 11.979930 39 1 0 3.195421 4.970060 8.619772 40 1 0 1.519400 5.989305 7.109472 41 1 0 1.954080 8.706425 2.404513 42 1 0 0.422940 10.848261 -0.982150 43 1 0 -1.610940 11.481367 0.373714 44 1 0 -0.936749 11.089835 4.817264 45 1 0 -0.268735 10.108207 6.135431 46 1 0 -0.459630 6.501014 3.633322 47 1 0 -2.235851 6.493276 3.632625 48 1 0 -1.352889 7.413211 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428732 3.910762 5.599853 2.830066 0.000000 6 N 5.889403 5.207524 6.239329 3.088713 1.348142 7 N 7.615168 5.381383 5.631208 4.453847 2.190054 8 N 2.554263 5.259070 7.418985 2.777166 4.355310 9 N 9.345455 12.692570 13.184671 9.037288 10.146741 10 C 7.175851 5.882710 6.204430 4.042418 2.078711 11 C 6.595890 4.072111 5.207735 3.765396 1.346356 12 C 4.081851 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714438 3.809954 5.600359 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248518 17 C 1.714133 6.318381 9.529201 4.990238 5.899969 18 C 2.541608 6.339324 8.787723 4.090027 5.314919 19 C 8.186565 11.574897 12.281269 8.002261 9.145350 20 C 3.981020 7.626405 9.492823 4.770565 6.023316 21 C 4.698409 8.714621 10.847433 6.093161 7.018192 22 C 6.072019 9.942510 11.648566 6.981168 7.928356 23 C 6.761971 10.214467 11.237228 6.787207 7.975324 24 C 6.292200 9.307561 9.934887 5.628980 7.112834 25 C 4.977260 7.986197 8.992239 4.490064 6.088361 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585366 4.078370 1.340210 4.026917 4.681714 29 C 7.825728 3.615655 2.348484 4.938827 5.162392 30 C 6.908508 2.342898 3.605784 4.790581 4.731319 31 C 5.588271 1.354314 4.064524 3.680152 3.700753 32 H 7.951305 6.957726 6.870824 4.772581 3.120538 33 H 6.798857 3.475844 4.959161 4.242357 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180709 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227511 10.608648 6.054373 6.824098 37 H 4.422725 8.720436 11.371702 6.593306 7.268500 38 H 6.770982 10.804673 12.696554 8.003214 8.778384 39 H 7.117951 9.751448 9.779217 5.816464 7.441231 40 H 4.918266 7.366414 7.982944 3.637309 5.587922 41 H 6.558436 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131601 43 H 7.345501 2.553446 4.506269 5.759951 5.464937 44 H 4.159693 2.309263 6.124345 3.357273 2.074354 45 H 3.480433 3.831555 6.766400 2.732967 2.038050 46 H 4.210519 4.649889 5.477959 2.605013 5.157843 47 H 3.467495 4.391934 6.575052 3.931239 5.952275 48 H 4.608116 3.475541 4.880063 3.343431 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393866 0.000000 9 N 9.142205 11.203756 7.629444 0.000000 10 C 1.320518 1.357098 5.688213 9.888959 0.000000 11 C 2.202635 1.319045 5.642841 11.302048 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463701 13 C 3.299930 4.399372 2.972981 10.018960 4.284465 14 C 4.596135 5.887070 2.477995 10.049374 5.713207 15 C 5.726450 6.913523 3.170736 10.356371 6.764269 16 C 4.676546 6.406695 1.303203 8.889421 5.947621 17 C 5.975394 8.007174 2.305106 7.757365 7.291870 18 C 5.188842 7.325044 1.377267 6.860369 6.489284 19 C 8.204589 10.327955 6.484383 1.161955 9.037712 20 C 5.575138 7.814135 2.460772 5.391485 6.785912 21 C 6.483079 8.741860 3.729973 4.830108 7.650614 22 C 7.210657 9.459028 4.874380 3.508066 8.265103 23 C 7.144402 9.338992 5.086785 2.591488 8.099667 24 C 6.326194 8.471375 4.247750 3.511162 7.281209 25 C 5.490048 7.670091 2.867023 4.833461 6.583548 26 C 4.052579 4.377410 4.430649 11.359818 4.677859 27 C 4.432765 4.465470 5.192092 11.536377 4.800253 28 C 5.526298 5.056432 6.541477 12.852865 5.662836 29 C 6.218782 5.539665 7.211680 13.937245 6.347826 30 C 5.954699 5.464540 6.689221 13.801452 6.255246 31 C 4.940242 4.905889 5.362568 12.578086 5.471467 32 H 2.099149 2.149024 6.299712 9.571849 1.081551 33 H 3.231344 2.146615 6.146484 12.253282 3.143435 34 H 3.187578 4.945550 1.946080 8.173041 4.307443 35 H 5.079535 6.140740 3.321554 10.945197 6.141513 36 H 6.842117 8.897593 3.348333 7.711060 8.143235 37 H 6.846150 9.068611 4.070296 5.634068 8.042597 38 H 8.040065 10.272273 5.833903 3.486967 9.063562 39 H 6.594088 8.614585 4.888420 3.493188 7.423829 40 H 5.084121 7.150298 2.517613 5.649188 6.152600 41 H 4.212676 4.502222 4.937283 10.732074 4.582509 42 H 7.168629 6.268572 8.285431 14.940514 7.177289 43 H 6.750385 6.149123 7.447539 14.710364 7.029467 44 H 3.252660 3.966345 4.092032 10.983491 4.115275 45 H 2.499608 4.181590 2.757104 9.226334 3.733251 46 H 5.616737 6.922447 2.988365 9.630085 6.632281 47 H 6.621223 7.907318 3.466599 10.528597 7.723575 48 H 6.082930 6.931983 4.178293 11.320458 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479452 17 C 7.199310 4.781306 4.814826 3.912039 4.671496 18 C 6.650005 4.379667 4.270400 3.668768 4.344784 19 C 10.340025 8.969273 8.934652 8.918502 9.256064 20 C 7.357550 5.361036 5.284903 4.931625 5.474771 21 C 8.350032 6.404399 6.529788 6.143830 6.764961 22 C 9.225825 7.485383 7.597309 7.341606 7.878999 23 C 9.221997 7.678031 7.633458 7.540951 7.927155 24 C 8.330952 6.832296 6.601558 6.595639 6.864913 25 C 7.356165 5.632191 5.345042 5.233724 5.555873 26 C 3.298953 2.513350 1.523503 2.534425 2.996706 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660627 29 C 4.694483 5.077069 4.349244 5.121834 5.100189 30 C 4.385028 4.390930 3.847890 4.419906 4.641344 31 C 3.694943 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211948 6.614541 7.613452 33 H 1.081274 2.862498 3.565366 4.867867 5.896553 34 H 4.319620 2.641008 1.922198 2.495931 3.092942 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120545 5.739809 5.874171 4.948421 5.670957 37 H 8.597277 6.555463 6.819596 6.309413 7.043492 38 H 10.066332 8.347872 8.559967 8.273912 8.859050 39 H 8.576070 7.290311 6.944111 7.072393 7.207139 40 H 6.800558 5.141297 4.625544 4.606924 4.781907 41 H 3.958455 3.814230 2.720999 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065532 43 H 5.046045 5.072062 4.696866 5.094051 5.354548 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037637 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501874 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760964 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552614 12.926354 9.551940 30 C 5.866608 8.207754 7.960500 12.739924 9.094976 31 C 4.524246 6.845505 6.606870 11.496179 7.764936 32 H 6.725869 7.877740 6.987806 8.814001 7.070913 33 H 5.727963 7.630200 7.210911 11.262544 8.065110 34 H 2.456058 4.205523 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826288 2.740808 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774273 4.029571 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783465 6.917244 42 H 7.638275 10.049648 9.629615 13.945277 10.622946 43 H 6.510042 8.764532 8.659182 13.630704 9.868274 44 H 3.390479 5.145685 5.013295 9.889703 6.133424 45 H 2.544599 3.911651 3.527758 8.134147 4.477009 46 H 2.764362 4.799050 4.188164 8.566967 5.082369 47 H 2.690590 4.481883 4.391374 9.420238 5.574248 48 H 3.434104 5.704709 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038594 9.082115 9.040806 7.933337 6.720657 27 C 8.709884 9.620523 9.380323 8.159979 7.072483 28 C 10.092776 11.004225 10.740709 9.499049 8.435240 29 C 10.848345 11.859505 11.722821 10.536147 9.391058 30 C 10.325766 11.436394 11.462143 10.369944 9.136586 31 C 8.970659 10.104609 10.190680 9.150116 7.885579 32 H 7.840344 8.285848 8.018307 7.258209 6.753773 33 H 9.088069 10.046851 10.095849 9.184266 8.130646 34 H 5.124157 6.015098 5.859973 4.742195 3.554220 35 H 6.800226 8.070053 8.399888 7.542162 6.167026 36 H 2.929712 4.249393 5.271427 5.282831 4.286885 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061306 8.689753 7.417615 6.431408 42 H 11.926118 12.926456 12.761290 11.554255 10.430791 43 H 11.052180 12.215061 12.324292 11.278354 10.012403 44 H 7.098548 8.256936 8.569985 7.791044 6.554313 45 H 5.418173 6.521669 6.823485 6.103202 4.910196 46 H 6.438659 7.423644 7.301237 6.143048 4.914278 47 H 6.771795 7.924895 8.077504 7.111225 5.801507 48 H 7.828306 8.929709 8.929459 7.816211 6.535077 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645091 6.483809 7.257116 7.265012 33 H 3.118537 3.594327 4.004609 4.031079 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312988 9.599297 10.021857 9.202085 37 H 8.338120 9.150173 10.519377 11.160734 10.513829 38 H 10.060622 10.644256 12.029923 12.855617 12.386479 39 H 8.159295 8.201740 9.487577 10.617640 10.592958 40 H 5.900356 6.136332 7.477005 8.482184 8.319608 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653672 4.738864 5.444910 5.226992 47 H 4.006636 4.726723 5.642016 5.964145 5.410571 48 H 2.663787 3.188632 3.929215 4.240286 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937922 4.899522 0.000000 35 H 2.823114 7.116704 4.801454 3.496261 0.000000 36 H 7.842285 8.677256 8.558995 5.246694 5.201356 37 H 9.136150 8.297846 9.273469 5.652410 6.812381 38 H 11.039076 9.039954 10.892925 7.038710 8.940026 39 H 9.449542 7.313959 9.450708 5.027434 8.081436 40 H 7.127314 6.394699 7.532568 2.767139 5.623240 41 H 3.368335 5.285885 4.134763 3.165038 4.518034 42 H 3.389608 8.044756 4.798042 6.928784 6.055452 43 H 2.134963 8.059004 4.132737 6.554556 4.565496 44 H 2.791909 5.150434 2.706495 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544910 3.017903 46 H 4.248064 7.374731 6.209549 2.666752 3.061480 47 H 4.429976 8.567317 6.828813 3.905823 2.517677 48 H 3.069205 7.874696 5.717750 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310176 0.000000 38 H 4.711483 2.459584 0.000000 39 H 6.297333 4.956762 4.300709 0.000000 40 H 4.757455 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816698 10.106694 7.357364 5.450535 42 H 11.084967 12.244079 13.927733 11.594689 9.501896 43 H 9.709101 11.156537 13.133662 11.554034 9.237544 44 H 6.037519 7.109306 9.066279 8.305754 6.107561 45 H 4.817796 5.517082 7.341628 6.676293 4.594730 46 H 5.810674 6.875700 8.450142 6.369294 4.032620 47 H 5.372557 6.960246 8.855918 7.529312 5.142408 48 H 6.701209 8.108446 9.920198 8.081954 5.695501 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763050 4.394182 47 H 4.895080 6.879768 5.990998 4.921320 4.816774 48 H 3.550838 5.138577 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434467102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000002 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3142 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3133 1504. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 0.000000008 -0.000001200 -0.000000881 2 9 -0.000000046 -0.000000322 -0.000000232 3 9 0.000001018 0.000001376 0.000000611 4 8 0.000000316 0.000000398 0.000000123 5 7 -0.000000813 0.000000327 0.000000303 6 7 -0.000000696 0.000000439 0.000001091 7 7 -0.000001208 0.000000627 0.000001083 8 7 0.000000166 -0.000000325 -0.000000544 9 7 -0.000000277 0.000000106 0.000000186 10 6 -0.000000943 0.000000858 0.000000985 11 6 -0.000000638 0.000000815 0.000000781 12 6 -0.000000583 -0.000000198 0.000000095 13 6 0.000000039 -0.000000012 0.000000031 14 6 0.000000317 -0.000000325 -0.000000335 15 6 0.000000853 -0.000000213 -0.000000586 16 6 -0.000000058 -0.000000524 -0.000000557 17 6 -0.000000340 -0.000001056 -0.000000844 18 6 -0.000000164 -0.000000751 -0.000000268 19 6 -0.000000296 0.000000055 -0.000000023 20 6 -0.000000107 -0.000000503 -0.000000431 21 6 -0.000000442 -0.000000829 -0.000000220 22 6 -0.000000320 -0.000000698 -0.000000307 23 6 -0.000000180 -0.000000205 -0.000000062 24 6 0.000000093 0.000000072 0.000000182 25 6 0.000000306 -0.000000142 -0.000000125 26 6 0.000000284 0.000000317 0.000000093 27 6 0.000000615 0.000000730 0.000000290 28 6 0.000000750 0.000000989 0.000000342 29 6 0.000000670 0.000000735 0.000000298 30 6 0.000000413 0.000000309 0.000000065 31 6 0.000000188 0.000000136 -0.000000077 32 1 -0.000001155 0.000000955 0.000001328 33 1 -0.000000716 0.000000405 0.000000771 34 1 0.000000185 0.000000179 0.000000114 35 1 0.000000219 -0.000000580 -0.000000527 36 1 -0.000000393 -0.000001408 -0.000000888 37 1 -0.000000708 -0.000001111 -0.000000566 38 1 -0.000000735 -0.000000826 -0.000000357 39 1 0.000000289 0.000000449 0.000000157 40 1 0.000000365 0.000000144 -0.000000119 41 1 0.000000665 0.000000898 0.000000418 42 1 0.000000815 0.000000928 0.000000361 43 1 0.000000319 0.000000130 -0.000000031 44 1 -0.000000609 -0.000000275 0.000000082 45 1 -0.000000611 -0.000000291 0.000000108 46 1 0.000001050 0.000000009 -0.000000471 47 1 0.000001051 -0.000000509 -0.000000893 48 1 0.000001046 -0.000000078 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000050 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= -1.46D-11 DEPred=-1.42D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.53541194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.420636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972127 6.683884 2 9 0 -2.022712 10.800300 2.799962 3 9 0 2.363347 9.401655 -0.057883 4 8 0 1.083663 8.433640 4.451397 5 7 0 1.115817 11.188026 5.100696 6 7 0 2.092497 10.915189 5.989033 7 7 0 2.736844 12.567161 4.584374 8 7 0 -0.483747 7.382302 6.488688 9 7 0 3.757619 4.217068 11.984190 10 6 0 3.038588 11.766971 5.638110 11 6 0 1.518635 12.169506 4.271776 12 6 0 -0.113278 10.433298 5.104931 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348438 8.333699 4.370289 15 6 0 -1.349801 7.107176 3.450947 16 6 0 -1.467942 7.888971 5.800950 17 6 0 -2.181509 7.280184 8.044544 18 6 0 -0.860947 7.037297 7.767577 19 6 0 2.977502 4.699706 11.271016 20 6 0 0.126032 6.446916 8.681545 21 6 0 -0.110938 6.377355 10.061338 22 6 0 0.818087 5.803873 10.912872 23 6 0 2.015374 5.291678 10.394975 24 6 0 2.267408 5.364842 9.019372 25 6 0 1.329227 5.937640 8.175660 26 6 0 0.054292 9.652225 2.721912 27 6 0 1.172037 9.309946 1.960954 28 6 0 1.278439 9.746371 0.649442 29 6 0 0.303693 10.525241 0.045848 30 6 0 -0.815979 10.874537 0.793111 31 6 0 -0.919921 10.436974 2.102817 32 1 0 3.979997 11.816100 6.168288 33 1 0 0.898801 12.558091 3.475560 34 1 0 0.937433 8.020061 5.322183 35 1 0 -2.212723 8.960747 4.132449 36 1 0 -2.731557 7.071904 8.950870 37 1 0 -1.022477 6.791958 10.479758 38 1 0 0.628941 5.756642 11.979920 39 1 0 3.195471 4.970171 8.619788 40 1 0 1.519443 5.989400 7.109487 41 1 0 1.954068 8.706409 2.404506 42 1 0 0.422934 10.848259 -0.982151 43 1 0 -1.610937 11.481380 0.373719 44 1 0 -0.936737 11.089841 4.817268 45 1 0 -0.268727 10.108206 6.135432 46 1 0 -0.459650 6.501019 3.633315 47 1 0 -2.235870 6.493289 3.632630 48 1 0 -1.352913 7.413222 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895340 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428753 3.910763 5.599856 2.830064 0.000000 6 N 5.889421 5.207525 6.239338 3.088715 1.348142 7 N 7.615190 5.381384 5.631206 4.453840 2.190053 8 N 2.554263 5.259071 7.418984 2.777164 4.355302 9 N 9.345457 12.692565 13.184667 9.037283 10.146716 10 C 7.175871 5.882711 6.204435 4.042414 2.078711 11 C 6.595912 4.072112 5.207733 3.765390 1.346356 12 C 4.081872 3.015544 5.818299 2.420415 1.442326 13 C 4.030193 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000782 5.875933 2.435505 3.840993 15 C 3.714425 3.809955 5.600356 2.946549 5.045223 16 C 1.736837 4.217764 7.161907 2.937456 4.248520 17 C 1.714132 6.318391 9.529201 4.990242 5.899985 18 C 2.541609 6.339328 8.787723 4.090029 5.314922 19 C 8.186566 11.574892 12.281265 8.002256 9.145327 20 C 3.981021 7.626406 9.492822 4.770565 6.023311 21 C 4.698409 8.714637 10.847447 6.093178 7.018222 22 C 6.072020 9.942521 11.648577 6.981180 7.928375 23 C 6.761973 10.214464 11.237225 6.787203 7.975306 24 C 6.292203 9.307545 9.934869 5.628958 7.112781 25 C 4.977263 7.986181 8.992221 4.490040 6.088308 26 C 5.254878 2.374472 3.622399 2.352801 3.023927 27 C 6.417188 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681717 29 C 7.825732 3.615655 2.348484 4.938827 5.162395 30 C 6.908516 2.342898 3.605784 4.790582 4.731321 31 C 5.588279 1.354314 4.064524 3.680152 3.700754 32 H 7.951323 6.957728 6.870830 4.772578 3.120538 33 H 6.798880 3.475845 4.959154 4.242350 2.136643 34 H 4.129968 4.780563 5.734732 0.975039 3.180704 35 H 2.836822 2.279381 6.220425 3.353466 4.120370 36 H 2.449981 7.227521 10.608648 6.054378 6.824117 37 H 4.422724 8.720467 11.371728 6.593337 7.268564 38 H 6.770982 10.804692 12.696574 8.003234 8.778422 39 H 7.117954 9.751421 9.779185 5.816428 7.441148 40 H 4.918271 7.366385 7.982910 3.637260 5.587832 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131603 43 H 7.345510 2.553446 4.506269 5.759951 5.464938 44 H 4.159717 2.309263 6.124347 3.357273 2.074355 45 H 3.480456 3.831555 6.766400 2.732967 2.038050 46 H 4.210508 4.649888 5.477951 2.605013 5.157841 47 H 3.467472 4.391938 6.575050 3.931239 5.952275 48 H 4.608103 3.475540 4.880063 3.343436 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393855 0.000000 9 N 9.142174 11.203718 7.629445 0.000000 10 C 1.320518 1.357098 5.688202 9.888921 0.000000 11 C 2.202635 1.319045 5.642832 11.302019 2.083065 12 C 2.424727 3.598270 3.370550 10.047366 3.463701 13 C 3.299933 4.399369 2.972978 10.018954 4.284464 14 C 4.596135 5.887068 2.477995 10.049376 5.713206 15 C 5.726452 6.913520 3.170744 10.356384 6.764268 16 C 4.676547 6.406695 1.303203 8.889421 5.947622 17 C 5.975409 8.007191 2.305106 7.757367 7.291885 18 C 5.188843 7.325045 1.377267 6.860369 6.489285 19 C 8.204560 10.327921 6.484383 1.161955 9.037676 20 C 5.575130 7.814126 2.460772 5.391485 6.785902 21 C 6.483111 8.741893 3.729977 4.830107 7.650648 22 C 7.210677 9.459048 4.874384 3.508065 8.265124 23 C 7.144379 9.338965 5.086786 2.591488 8.099638 24 C 6.326128 8.471303 4.247747 3.511162 7.281133 25 C 5.489983 7.670025 2.867019 4.833462 6.583477 26 C 4.052584 4.377408 4.430648 11.359813 4.677861 27 C 4.432773 4.465467 5.192091 11.536372 4.800256 28 C 5.526306 5.056430 6.541476 12.852860 5.662840 29 C 6.218789 5.539664 7.211679 13.937240 6.347830 30 C 5.954703 5.464540 6.689221 13.801446 6.255249 31 C 4.940245 4.905889 5.362567 12.578081 5.471469 32 H 2.099149 2.149025 6.299700 9.571804 1.081551 33 H 3.231344 2.146614 6.146476 12.253256 3.143435 34 H 3.187574 4.945540 1.946078 8.173037 4.307435 35 H 5.079534 6.140738 3.321553 10.945196 6.141512 36 H 6.842135 8.897615 3.348333 7.711065 8.143255 37 H 6.846219 9.068684 4.070304 5.634066 8.042671 38 H 8.040108 10.272319 5.833907 3.486966 9.063609 39 H 6.593987 8.614474 4.888415 3.493189 7.423712 40 H 5.084015 7.150189 2.517605 5.649187 6.152486 41 H 4.212684 4.502218 4.937281 10.732070 4.582512 42 H 7.168635 6.268572 8.285431 14.940509 7.177293 43 H 6.750388 6.149124 7.447539 14.710358 7.029470 44 H 3.252660 3.966347 4.092028 10.983476 4.115276 45 H 2.499606 4.181590 2.757096 9.226318 3.733250 46 H 5.616739 6.922439 2.988376 9.630103 6.632278 47 H 6.621224 7.907315 3.466605 10.528611 7.723573 48 H 6.082935 6.931981 4.178300 11.320472 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438841 2.965325 2.520204 1.502949 2.479451 17 C 7.199327 4.781321 4.814833 3.912039 4.671488 18 C 6.650008 4.379671 4.270403 3.668770 4.344785 19 C 10.339998 8.969259 8.934646 8.918503 9.256076 20 C 7.357544 5.361034 5.284903 4.931626 5.474777 21 C 8.350062 6.404424 6.529804 6.143836 6.764960 22 C 9.225845 7.485399 7.597320 7.341610 7.879002 23 C 9.221975 7.678020 7.633454 7.540952 7.927166 24 C 8.330893 6.832259 6.601537 6.595637 6.864932 25 C 7.356109 5.632153 5.345020 5.233721 5.555891 26 C 3.298951 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531400 3.620877 3.664961 28 C 4.364696 4.718063 3.806380 4.768734 4.660625 29 C 4.694482 5.077070 4.349244 5.121834 5.100187 30 C 4.385028 4.390930 3.847891 4.419907 4.641343 31 C 3.694943 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613451 33 H 1.081274 2.862499 3.565362 4.867865 5.896549 34 H 4.319612 2.641005 1.922197 2.495932 3.092947 35 H 4.923269 2.742589 2.168246 1.093959 2.155181 36 H 8.120566 5.739826 5.874178 4.948420 5.670948 37 H 8.597344 6.555515 6.819627 6.309424 7.043486 38 H 10.066373 8.347903 8.559986 8.273919 8.859049 39 H 8.575979 7.290254 6.944078 7.072388 7.207163 40 H 6.800464 5.141231 4.625502 4.606917 4.781935 41 H 3.958451 3.814231 2.720998 3.861316 3.816822 42 H 5.527205 6.124727 5.433032 6.173280 6.065529 43 H 5.046046 5.072062 4.696867 5.094053 5.354547 44 H 2.737168 1.091734 2.187178 2.822341 4.230729 45 H 3.304063 1.091687 2.177098 2.725873 4.169096 46 H 6.037630 4.212890 2.775798 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028172 2.501874 3.717027 1.401721 22 C 5.975392 4.405041 3.772714 2.451637 2.423070 23 C 6.323329 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940819 3.761742 2.452864 2.422912 25 C 4.155851 3.760969 2.484480 3.718940 1.401057 26 C 3.860924 6.241458 5.756236 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544727 7.379527 28 C 6.126220 8.528824 7.910999 11.881644 8.759516 29 C 6.573417 8.982525 8.552616 12.926349 9.551940 30 C 5.866610 8.207760 7.960503 12.739918 9.094977 31 C 4.524249 6.845512 6.606874 11.496174 7.764936 32 H 6.725868 7.877755 6.987805 8.813959 7.070901 33 H 5.727965 7.630218 7.210915 11.262519 8.065105 34 H 2.456059 4.205528 3.190603 7.111628 3.797166 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603314 2.937509 37 H 4.826295 2.740801 2.728041 4.582951 2.161411 38 H 6.864650 5.070207 4.647976 2.671216 3.407150 39 H 6.181639 5.880390 4.631825 2.673887 3.406765 40 H 3.774269 4.029579 2.682802 4.594297 2.149950 41 H 4.890214 7.137727 6.282737 9.783460 6.917243 42 H 7.638276 10.049652 9.629617 13.945272 10.622947 43 H 6.510045 8.764539 8.659185 13.630698 9.868275 44 H 3.390483 5.145702 5.013300 9.889689 6.133422 45 H 2.544602 3.911669 3.527762 8.134132 4.477005 46 H 2.764363 4.799045 4.188168 8.566984 5.082379 47 H 2.690587 4.481868 4.391372 9.420251 5.574251 48 H 3.434103 5.704702 5.401275 10.236052 6.523411 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038610 9.082127 9.040802 7.933318 6.720638 27 C 8.709899 9.620534 9.380320 8.159960 7.072463 28 C 10.092790 11.004236 10.740706 9.499030 8.435222 29 C 10.848360 11.859517 11.722818 10.536130 9.391041 30 C 10.325781 11.436406 11.462140 10.369927 9.136569 31 C 8.970674 10.104621 10.190677 9.150099 7.885562 32 H 7.840378 8.285869 8.018273 7.258124 6.753696 33 H 9.088099 10.046870 10.095831 9.184213 8.130596 34 H 5.124173 6.015109 5.859970 4.742175 3.554196 35 H 6.800231 8.070056 8.399887 7.542157 6.167021 36 H 2.929707 4.249392 5.271432 5.282841 4.286895 37 H 1.085299 2.133443 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155755 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265338 9.061317 8.689749 7.417594 6.431387 42 H 11.926133 12.926467 12.761287 11.554238 10.430775 43 H 11.052195 12.215072 12.324289 11.278338 10.012387 44 H 7.098572 8.256952 8.569975 7.791010 6.554278 45 H 5.418199 6.521686 6.823472 6.103163 4.910154 46 H 6.438662 7.423650 7.301252 6.143073 4.914303 47 H 6.771784 7.924890 8.077515 7.111251 5.801533 48 H 7.828308 8.929714 8.929471 7.816229 6.535094 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483814 7.257121 7.265015 33 H 3.118531 3.594320 4.004602 4.031074 3.601438 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047801 4.094467 36 H 7.295131 8.312990 9.599299 10.021861 9.202091 37 H 8.338150 9.150202 10.519405 11.160762 10.513859 38 H 10.060641 10.644276 12.029942 12.855637 12.386498 39 H 8.159263 8.201707 9.487545 10.617609 10.592929 40 H 5.900319 6.136295 7.476971 8.482152 8.319577 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962246 4.031722 45 H 3.458956 4.487682 5.711456 6.130629 5.424679 46 H 3.320375 3.653665 4.738857 5.444904 5.226986 47 H 4.006636 4.726721 5.642014 5.964145 5.410573 48 H 2.663788 3.188633 3.929215 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433458 4.937914 4.899513 0.000000 35 H 2.823116 7.116702 4.801454 3.496261 0.000000 36 H 7.842292 8.677275 8.559016 5.246699 5.201356 37 H 9.136181 8.297923 9.273532 5.652439 6.812391 38 H 11.039096 9.040004 10.892964 7.038728 8.940031 39 H 9.449512 7.313828 9.450625 5.027401 8.081428 40 H 7.127282 6.394577 7.532485 2.767088 5.623231 41 H 3.368335 5.285888 4.134755 3.165038 4.518033 42 H 3.389608 8.044761 4.798037 6.928784 6.055454 43 H 2.134963 8.059007 4.132736 6.554557 4.565499 44 H 2.791910 5.150434 2.706499 3.631941 2.574909 45 H 4.098063 4.579261 3.799996 2.544906 3.017900 46 H 4.248060 7.374729 6.209541 2.666759 3.061480 47 H 4.429978 8.567314 6.828811 3.905826 2.517679 48 H 3.069204 7.874699 5.717746 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310156 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297345 4.956761 4.300709 0.000000 40 H 4.757469 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816726 10.106713 7.357329 5.450494 42 H 11.084971 12.244107 13.927752 11.594659 9.501866 43 H 9.709108 11.156567 13.133681 11.554005 9.237515 44 H 6.037537 7.109356 9.066308 8.305700 6.107502 45 H 4.817816 5.517139 7.341659 6.676234 4.594660 46 H 5.810667 6.875696 8.450144 6.369326 4.032658 47 H 5.372539 6.960222 8.855904 7.529349 5.142452 48 H 6.701200 8.108443 9.920199 8.081977 5.695526 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563514 7.189302 6.073258 1.774091 0.000000 46 H 3.492814 6.401561 6.062542 4.763049 4.394182 47 H 4.895077 6.879768 5.991001 4.921322 4.816773 48 H 3.550840 5.138576 4.553024 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435445340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2757 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000313 -0.000001077 -0.000000812 2 9 -0.000000017 -0.000000380 -0.000000232 3 9 0.000001102 0.000001367 0.000000542 4 8 0.000000240 0.000000272 0.000000188 5 7 -0.000000655 0.000000331 0.000000778 6 7 -0.000000924 0.000000427 0.000000282 7 7 -0.000000690 0.000001106 0.000001131 8 7 0.000000094 -0.000000517 -0.000000005 9 7 -0.000000165 0.000000119 0.000000210 10 6 -0.000001176 0.000000682 0.000001315 11 6 -0.000001014 0.000000085 0.000000894 12 6 -0.000000416 -0.000000053 0.000000233 13 6 0.000000240 0.000000359 -0.000000034 14 6 0.000000290 -0.000000436 -0.000000548 15 6 0.000001003 -0.000000206 -0.000000601 16 6 0.000000265 -0.000000664 -0.000000379 17 6 -0.000000058 -0.000001189 -0.000000734 18 6 -0.000000034 -0.000000578 -0.000000785 19 6 -0.000000259 -0.000000134 0.000000159 20 6 -0.000000183 -0.000000519 -0.000000190 21 6 -0.000000435 -0.000000707 -0.000000649 22 6 -0.000000520 -0.000000573 -0.000000282 23 6 -0.000000224 -0.000000136 -0.000000029 24 6 0.000000101 0.000000090 -0.000000130 25 6 -0.000000050 -0.000000047 -0.000000157 26 6 0.000000298 0.000000269 0.000000104 27 6 0.000000555 0.000000754 0.000000325 28 6 0.000000715 0.000000915 0.000000568 29 6 0.000000674 0.000000782 0.000000204 30 6 0.000000383 0.000000313 0.000000043 31 6 0.000000234 0.000000047 0.000000148 32 1 -0.000001124 0.000001035 0.000001299 33 1 -0.000000790 0.000000505 0.000000586 34 1 0.000000157 0.000000222 0.000000034 35 1 0.000000092 -0.000000546 -0.000000571 36 1 -0.000000339 -0.000001411 -0.000000978 37 1 -0.000000593 -0.000001112 -0.000000587 38 1 -0.000000683 -0.000000821 -0.000000295 39 1 0.000000349 0.000000370 0.000000169 40 1 0.000000350 0.000000108 -0.000000013 41 1 0.000000648 0.000000939 0.000000372 42 1 0.000000813 0.000000940 0.000000322 43 1 0.000000288 0.000000146 -0.000000055 44 1 -0.000000614 -0.000000285 0.000000024 45 1 -0.000000640 -0.000000252 0.000000032 46 1 0.000000989 0.000000040 -0.000000473 47 1 0.000000985 -0.000000523 -0.000000877 48 1 0.000001049 -0.000000058 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 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 0.000000388 RMS 0.000000071 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= -1.50D-11 DEPred=-1.42D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.49424960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09884 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11005 -0.00000 0.00000 0.00001 0.00001 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10339 -0.00000 0.00000 -0.00001 -0.00001 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55026 0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 0.00000 0.00000 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-0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.365098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972144 6.683887 2 9 0 -2.022718 10.800282 2.799958 3 9 0 2.363361 9.401679 -0.057876 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115800 11.188035 5.100699 6 7 0 2.092483 10.915202 5.989034 7 7 0 2.736813 12.567192 4.584387 8 7 0 -0.483742 7.382290 6.488682 9 7 0 3.757606 4.217036 11.984184 10 6 0 3.038564 11.766998 5.638119 11 6 0 1.518609 12.169523 4.271784 12 6 0 -0.113288 10.433297 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333689 4.370284 15 6 0 -1.349777 7.107165 3.450944 16 6 0 -1.467935 7.888966 5.800946 17 6 0 -2.181498 7.280202 8.044547 18 6 0 -0.860940 7.037300 7.767575 19 6 0 2.977490 4.699679 11.271013 20 6 0 0.126035 6.446913 8.681543 21 6 0 -0.110905 6.377418 10.061343 22 6 0 0.818116 5.803928 10.912878 23 6 0 2.015368 5.291660 10.394971 24 6 0 2.267373 5.364760 9.019360 25 6 0 1.329196 5.937567 8.175649 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172047 9.309958 1.960958 28 6 0 1.278448 9.746385 0.649447 29 6 0 0.303696 10.525245 0.045850 30 6 0 -0.815980 10.874530 0.793110 31 6 0 -0.919922 10.436966 2.102816 32 1 0 3.979972 11.816134 6.168298 33 1 0 0.898772 12.558106 3.475569 34 1 0 0.937439 8.020063 5.322184 35 1 0 -2.212719 8.960729 4.132438 36 1 0 -2.731542 7.071930 8.950877 37 1 0 -1.022415 6.792080 10.479768 38 1 0 0.628994 5.756747 11.979932 39 1 0 3.195408 4.970032 8.619769 40 1 0 1.519389 5.989278 7.109468 41 1 0 1.954082 8.706428 2.404512 42 1 0 0.422938 10.848265 -0.982149 43 1 0 -1.610943 11.481366 0.373716 44 1 0 -0.936751 11.089833 4.817263 45 1 0 -0.268738 10.108205 6.135431 46 1 0 -0.459626 6.501012 3.633322 47 1 0 -2.235846 6.493273 3.632621 48 1 0 -1.352882 7.413209 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895322 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240032 4.786257 0.000000 5 N 5.428727 3.910762 5.599854 2.830066 0.000000 6 N 5.889398 5.207523 6.239330 3.088712 1.348142 7 N 7.615163 5.381384 5.631211 4.453848 2.190054 8 N 2.554264 5.259068 7.418986 2.777166 4.355310 9 N 9.345454 12.692568 13.184675 9.037288 10.146740 10 C 7.175846 5.882710 6.204433 4.042418 2.078711 11 C 6.595885 4.072112 5.207737 3.765396 1.346356 12 C 4.081847 3.015542 5.818298 2.420416 1.442326 13 C 4.030184 2.884440 4.876900 1.399904 2.493154 14 C 2.843375 3.000778 5.875934 2.435505 3.840993 15 C 3.714441 3.809954 5.600358 2.946546 5.045222 16 C 1.736837 4.217757 7.161908 2.937455 4.248517 17 C 1.714133 6.318377 9.529201 4.990237 5.899964 18 C 2.541608 6.339320 8.787724 4.090026 5.314916 19 C 8.186564 11.574895 12.281273 8.002261 9.145350 20 C 3.981020 7.626401 9.492824 4.770565 6.023314 21 C 4.698408 8.714612 10.847430 6.093156 7.018179 22 C 6.072019 9.942503 11.648564 6.981164 7.928345 23 C 6.761970 10.214464 11.237231 6.787207 7.975324 24 C 6.292199 9.307563 9.934894 5.628985 7.112844 25 C 4.977259 7.986199 8.992246 4.490070 6.088372 26 C 5.254870 2.374471 3.622399 2.352801 3.023925 27 C 6.417184 3.623743 2.345918 2.641597 3.659004 28 C 7.585364 4.078369 1.340210 4.026917 4.681714 29 C 7.825726 3.615655 2.348485 4.938827 5.162393 30 C 6.908505 2.342898 3.605784 4.790582 4.731319 31 C 5.588267 1.354314 4.064524 3.680152 3.700752 32 H 7.951299 6.957727 6.870827 4.772580 3.120538 33 H 6.798853 3.475846 4.959162 4.242358 2.136643 34 H 4.129963 4.780561 5.734733 0.975039 3.180709 35 H 2.836820 2.279376 6.220424 3.353466 4.120371 36 H 2.449982 7.227506 10.608647 6.054372 6.824093 37 H 4.422724 8.720423 11.371694 6.593297 7.268478 38 H 6.770982 10.804663 12.696550 8.003207 8.778367 39 H 7.117950 9.751454 9.779229 5.816474 7.441249 40 H 4.918265 7.366420 7.982956 3.637323 5.587943 41 H 6.558436 4.511712 2.591184 2.240932 3.759057 42 H 8.859636 4.504206 2.590779 5.982508 6.131601 43 H 7.345497 2.553446 4.506270 5.759951 5.464937 44 H 4.159690 2.309261 6.124343 3.357273 2.074354 45 H 3.480428 3.831552 6.766400 2.732968 2.038050 46 H 4.210521 4.649889 5.477961 2.605013 5.157843 47 H 3.467499 4.391933 6.575051 3.931239 5.952275 48 H 4.608119 3.475542 4.880061 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400915 6.393866 0.000000 9 N 9.142204 11.203755 7.629443 0.000000 10 C 1.320517 1.357098 5.688212 9.888958 0.000000 11 C 2.202635 1.319046 5.642841 11.302048 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463701 13 C 3.299929 4.399373 2.972981 10.018960 4.284464 14 C 4.596134 5.887071 2.477994 10.049374 5.713207 15 C 5.726448 6.913524 3.170736 10.356370 6.764268 16 C 4.676544 6.406694 1.303203 8.889420 5.947620 17 C 5.975389 8.007169 2.305106 7.757363 7.291864 18 C 5.188838 7.325041 1.377267 6.860368 6.489280 19 C 8.204588 10.327955 6.484382 1.161955 9.037711 20 C 5.575135 7.814132 2.460771 5.391484 6.785908 21 C 6.483063 8.741845 3.729971 4.830108 7.650597 22 C 7.210644 9.459014 4.874379 3.508066 8.265088 23 C 7.144401 9.338991 5.086784 2.591488 8.099666 24 C 6.326205 8.471386 4.247751 3.511161 7.281221 25 C 5.490059 7.670103 2.867024 4.833461 6.583560 26 C 4.052579 4.377411 4.430649 11.359818 4.677860 27 C 4.432765 4.465472 5.192093 11.536379 4.800254 28 C 5.526299 5.056434 6.541477 12.852867 5.662838 29 C 6.218783 5.539668 7.211679 13.937246 6.347828 30 C 5.954699 5.464542 6.689221 13.801452 6.255248 31 C 4.940241 4.905891 5.362567 12.578086 5.471468 32 H 2.099149 2.149024 6.299711 9.571848 1.081551 33 H 3.231344 2.146615 6.146484 12.253282 3.143435 34 H 3.187577 4.945550 1.946080 8.173041 4.307442 35 H 5.079535 6.140741 3.321554 10.945197 6.141514 36 H 6.842111 8.897587 3.348333 7.711058 8.143228 37 H 6.846125 9.068585 4.070293 5.634068 8.042570 38 H 8.040045 10.272252 5.833901 3.486968 9.063539 39 H 6.594108 8.614607 4.888422 3.493187 7.423852 40 H 5.084146 7.150322 2.517616 5.649187 6.152626 41 H 4.212676 4.502223 4.937285 10.732077 4.582511 42 H 7.168630 6.268576 8.285431 14.940515 7.177292 43 H 6.750385 6.149126 7.447538 14.710363 7.029469 44 H 3.252660 3.966345 4.092033 10.983492 4.115274 45 H 2.499608 4.181589 2.757105 9.226334 3.733251 46 H 5.616735 6.922447 2.988364 9.630083 6.632281 47 H 6.621222 7.907318 3.466599 10.528596 7.723574 48 H 6.082927 6.931982 4.178292 11.320455 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199305 4.781302 4.814825 3.912039 4.671497 18 C 6.650002 4.379664 4.270399 3.668768 4.344784 19 C 10.340025 8.969273 8.934652 8.918501 9.256063 20 C 7.357547 5.361035 5.284902 4.931625 5.474771 21 C 8.350018 6.404389 6.529782 6.143828 6.764962 22 C 9.225813 7.485375 7.597304 7.341604 7.879000 23 C 9.221996 7.678030 7.633458 7.540950 7.927154 24 C 8.330962 6.832304 6.601563 6.595640 6.864910 25 C 7.356176 5.632199 5.345048 5.233726 5.555870 26 C 3.298954 2.513350 1.523503 2.534425 2.996706 27 C 3.692849 3.577504 2.531400 3.620878 3.664964 28 C 4.364700 4.718062 3.806380 4.768734 4.660627 29 C 4.694484 5.077068 4.349244 5.121833 5.100188 30 C 4.385030 4.390929 3.847890 4.419904 4.641344 31 C 3.694944 3.108594 2.562015 3.122308 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867868 5.896554 34 H 4.319620 2.641008 1.922198 2.495931 3.092941 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120540 5.739805 5.874170 4.948421 5.670959 37 H 8.597254 6.555445 6.819585 6.309409 7.043494 38 H 10.066314 8.347860 8.559960 8.273910 8.859052 39 H 8.576089 7.290325 6.944120 7.072395 7.207135 40 H 6.800579 5.141314 4.625555 4.606927 4.781901 41 H 3.958455 3.814231 2.720999 3.861319 3.816825 42 H 5.527208 6.124725 5.433032 6.173279 6.065531 43 H 5.046047 5.072061 4.696865 5.094050 5.354548 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304061 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238381 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405041 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303392 6.767301 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528821 7.910997 11.881651 8.759517 29 C 6.573415 8.982519 8.552613 12.926356 9.551940 30 C 5.866606 8.207751 7.960498 12.739924 9.094975 31 C 4.524245 6.845502 6.606868 11.496178 7.764934 32 H 6.725867 7.877734 6.987801 8.814000 7.070909 33 H 5.727962 7.630196 7.210909 11.262543 8.065108 34 H 2.456058 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740809 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282738 9.783468 6.917246 42 H 7.638274 10.049647 9.629614 13.945279 10.622946 43 H 6.510040 8.764528 8.659179 13.630703 9.868272 44 H 3.390478 5.145682 5.013294 9.889704 6.133423 45 H 2.544598 3.911646 3.527756 8.134148 4.477007 46 H 2.764362 4.799051 4.188163 8.566965 5.082368 47 H 2.690591 4.481887 4.391376 9.420238 5.574249 48 H 3.434104 5.704710 5.401273 10.236037 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082111 9.040806 7.933342 6.720662 27 C 8.709879 9.620519 9.380325 8.159985 7.072489 28 C 10.092771 11.004222 10.740711 9.499055 8.435246 29 C 10.848340 11.859501 11.722822 10.536153 9.391064 30 C 10.325759 11.436389 11.462143 10.369948 9.136590 31 C 8.970652 10.104604 10.190679 9.150120 7.885583 32 H 7.840326 8.285831 8.018304 7.258221 6.753786 33 H 9.088057 10.046840 10.095849 9.184275 8.130655 34 H 5.124152 6.015094 5.859973 4.742201 3.554226 35 H 6.800224 8.070051 8.399888 7.542163 6.167028 36 H 2.929713 4.249393 5.271425 5.282827 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265321 9.061304 8.689755 7.417622 6.431415 42 H 11.926113 12.926452 12.761291 11.554261 10.430796 43 H 11.052173 12.215055 12.324291 11.278358 10.012406 44 H 7.098539 8.256929 8.569985 7.791052 6.554321 45 H 5.418162 6.521661 6.823485 6.103211 4.910205 46 H 6.438660 7.423644 7.301235 6.143044 4.914274 47 H 6.771800 7.924899 8.077504 7.111222 5.801503 48 H 7.828307 8.929709 8.929457 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654290 5.645093 6.483812 7.257119 7.265014 33 H 3.118538 3.594328 4.004610 4.031081 3.601443 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047797 4.094463 36 H 7.295124 8.312987 9.599296 10.021855 9.202082 37 H 8.338109 9.150164 10.519368 11.160724 10.513818 38 H 10.060614 10.644250 12.029917 12.855611 12.386471 39 H 8.159304 8.201751 9.487588 10.617650 10.592967 40 H 5.900366 6.136344 7.477017 8.482194 8.319617 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146659 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971582 4.907408 4.962243 4.031718 45 H 3.458956 4.487681 5.711455 6.130628 5.424677 46 H 3.320381 3.653674 4.738866 5.444912 5.226993 47 H 4.006635 4.726723 5.642014 5.964143 5.410569 48 H 2.663786 3.188630 3.929213 4.240285 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937921 4.899522 0.000000 35 H 2.823113 7.116705 4.801455 3.496261 0.000000 36 H 7.842282 8.677248 8.558990 5.246693 5.201356 37 H 9.136139 8.297817 9.273447 5.652402 6.812376 38 H 11.039068 9.039929 10.892909 7.038704 8.940023 39 H 9.449550 7.313984 9.450725 5.027443 8.081439 40 H 7.127323 6.394726 7.532588 2.767153 5.623243 41 H 3.368335 5.285886 4.134763 3.165039 4.518034 42 H 3.389609 8.044760 4.798044 6.928784 6.055450 43 H 2.134963 8.059006 4.132739 6.554556 4.565494 44 H 2.791906 5.150434 2.706494 3.631944 2.574911 45 H 4.098061 4.579262 3.799994 2.544911 3.017904 46 H 4.248065 7.374731 6.209551 2.666751 3.061480 47 H 4.429975 8.567316 6.828814 3.905823 2.517676 48 H 3.069205 7.874694 5.717751 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310181 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816691 10.106689 7.357376 5.450549 42 H 11.084965 12.244069 13.927726 11.594699 9.501906 43 H 9.709097 11.156525 13.133653 11.554042 9.237552 44 H 6.037516 7.109289 9.066267 8.305767 6.107576 45 H 4.817791 5.517063 7.341615 6.676307 4.594748 46 H 5.810675 6.875702 8.450144 6.369288 4.032612 47 H 5.372561 6.960253 8.855924 7.529305 5.142399 48 H 6.701211 8.108446 9.920198 8.081950 5.695497 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961567 4.511423 0.000000 45 H 4.563515 7.189300 6.073256 1.774091 0.000000 46 H 3.492824 6.401570 6.062548 4.763050 4.394181 47 H 4.895080 6.879766 5.990996 4.921320 4.816774 48 H 3.550836 5.138575 4.553026 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436375140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000022 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 112. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000052 -0.000001216 -0.000000858 2 9 -0.000000148 -0.000000246 -0.000000252 3 9 0.000000962 0.000001398 0.000000655 4 8 0.000000244 0.000000469 0.000000181 5 7 -0.000000581 0.000000069 0.000000487 6 7 -0.000000961 0.000000632 0.000001035 7 7 -0.000001061 0.000000663 0.000001131 8 7 0.000000007 -0.000000270 -0.000000606 9 7 -0.000000326 0.000000081 0.000000194 10 6 -0.000000866 0.000000778 0.000000914 11 6 -0.000000883 0.000000839 0.000000773 12 6 -0.000000413 -0.000000004 0.000000132 13 6 -0.000000044 -0.000000247 0.000000023 14 6 0.000000324 -0.000000264 -0.000000364 15 6 0.000000771 -0.000000241 -0.000000585 16 6 0.000000161 -0.000000576 -0.000000592 17 6 -0.000000385 -0.000001065 -0.000000700 18 6 -0.000000075 -0.000000740 -0.000000412 19 6 -0.000000120 0.000000062 0.000000031 20 6 -0.000000117 -0.000000524 -0.000000426 21 6 -0.000000466 -0.000000826 -0.000000257 22 6 -0.000000504 -0.000000636 -0.000000239 23 6 -0.000000128 -0.000000287 -0.000000036 24 6 0.000000133 0.000000066 0.000000068 25 6 0.000000224 -0.000000058 -0.000000157 26 6 0.000000342 0.000000308 0.000000073 27 6 0.000000588 0.000000731 0.000000315 28 6 0.000000814 0.000000995 0.000000216 29 6 0.000000670 0.000000723 0.000000348 30 6 0.000000381 0.000000315 0.000000093 31 6 0.000000256 0.000000126 -0.000000240 32 1 -0.000001162 0.000000957 0.000001322 33 1 -0.000000704 0.000000440 0.000000747 34 1 0.000000210 0.000000191 0.000000053 35 1 0.000000261 -0.000000599 -0.000000492 36 1 -0.000000432 -0.000001388 -0.000000885 37 1 -0.000000690 -0.000001121 -0.000000536 38 1 -0.000000713 -0.000000839 -0.000000312 39 1 0.000000314 0.000000430 0.000000170 40 1 0.000000391 0.000000123 -0.000000093 41 1 0.000000675 0.000000889 0.000000438 42 1 0.000000822 0.000000925 0.000000368 43 1 0.000000328 0.000000127 -0.000000030 44 1 -0.000000618 -0.000000308 0.000000116 45 1 -0.000000630 -0.000000295 0.000000105 46 1 0.000001074 0.000000003 -0.000000465 47 1 0.000001087 -0.000000496 -0.000000898 48 1 0.000001043 -0.000000095 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000061 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= 2.36D-11 DEPred=-2.37D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.08928810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635443D-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 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 -0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.170661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961298 7.972129 6.683886 2 9 0 -2.022714 10.800298 2.799959 3 9 0 2.363350 9.401657 -0.057881 4 8 0 1.083662 8.433641 4.451397 5 7 0 1.115815 11.188026 5.100697 6 7 0 2.092494 10.915189 5.989035 7 7 0 2.736843 12.567161 4.584376 8 7 0 -0.483747 7.382301 6.488687 9 7 0 3.757620 4.217067 11.984188 10 6 0 3.038586 11.766970 5.638113 11 6 0 1.518634 12.169506 4.271778 12 6 0 -0.113280 10.433299 5.104930 13 6 0 -0.057448 9.194437 4.170707 14 6 0 -1.348439 8.333698 4.370289 15 6 0 -1.349801 7.107176 3.450947 16 6 0 -1.467942 7.888971 5.800950 17 6 0 -2.181508 7.280186 8.044545 18 6 0 -0.860946 7.037298 7.767577 19 6 0 2.977503 4.699705 11.271015 20 6 0 0.126032 6.446916 8.681545 21 6 0 -0.110935 6.377359 10.061338 22 6 0 0.818090 5.803877 10.912872 23 6 0 2.015375 5.291677 10.394974 24 6 0 2.267407 5.364837 9.019370 25 6 0 1.329225 5.937636 8.175659 26 6 0 0.054292 9.652225 2.721912 27 6 0 1.172038 9.309947 1.960955 28 6 0 1.278441 9.746372 0.649443 29 6 0 0.303695 10.525240 0.045848 30 6 0 -0.815978 10.874535 0.793109 31 6 0 -0.919921 10.436973 2.102816 32 1 0 3.979994 11.816099 6.168292 33 1 0 0.898800 12.558092 3.475561 34 1 0 0.937432 8.020062 5.322183 35 1 0 -2.212724 8.960746 4.132449 36 1 0 -2.731555 7.071907 8.950872 37 1 0 -1.022473 6.791965 10.479759 38 1 0 0.628946 5.756649 11.979920 39 1 0 3.195467 4.970163 8.619786 40 1 0 1.519440 5.989393 7.109485 41 1 0 1.954069 8.706412 2.404508 42 1 0 0.422937 10.848259 -0.982151 43 1 0 -1.610936 11.481378 0.373716 44 1 0 -0.936738 11.089841 4.817267 45 1 0 -0.268730 10.108207 6.135431 46 1 0 -0.459649 6.501019 3.633315 47 1 0 -2.235870 6.493287 3.632631 48 1 0 -1.352914 7.413221 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895342 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643135 4.240034 4.786255 0.000000 5 N 5.428750 3.910766 5.599855 2.830064 0.000000 6 N 5.889417 5.207528 6.239338 3.088714 1.348142 7 N 7.615187 5.381388 5.631204 4.453838 2.190053 8 N 2.554263 5.259072 7.418983 2.777164 4.355302 9 N 9.345457 12.692567 13.184665 9.037284 10.146716 10 C 7.175867 5.882714 6.204433 4.042413 2.078711 11 C 6.595910 4.072115 5.207732 3.765389 1.346356 12 C 4.081870 3.015546 5.818298 2.420415 1.442326 13 C 4.030192 2.884443 4.876900 1.399904 2.493155 14 C 2.843374 3.000783 5.875933 2.435505 3.840993 15 C 3.714426 3.809954 5.600357 2.946549 5.045223 16 C 1.736837 4.217766 7.161907 2.937455 4.248519 17 C 1.714132 6.318392 9.529201 4.990241 5.899982 18 C 2.541609 6.339330 8.787722 4.090028 5.314920 19 C 8.186566 11.574895 12.281262 8.002256 9.145327 20 C 3.981021 7.626408 9.492820 4.770564 6.023310 21 C 4.698409 8.714638 10.847444 6.093176 7.018218 22 C 6.072019 9.942523 11.648574 6.981179 7.928372 23 C 6.761973 10.214466 11.237223 6.787204 7.975306 24 C 6.292202 9.307548 9.934868 5.628960 7.112783 25 C 4.977263 7.986184 8.992220 4.490042 6.088311 26 C 5.254878 2.374472 3.622399 2.352800 3.023927 27 C 6.417188 3.623743 2.345918 2.641595 3.659005 28 C 7.585369 4.078370 1.340210 4.026916 4.681717 29 C 7.825733 3.615655 2.348484 4.938826 5.162396 30 C 6.908517 2.342897 3.605784 4.790581 4.731323 31 C 5.588280 1.354314 4.064524 3.680152 3.700756 32 H 7.951319 6.957731 6.870829 4.772576 3.120538 33 H 6.798879 3.475848 4.959153 4.242349 2.136643 34 H 4.129967 4.780564 5.734730 0.975039 3.180703 35 H 2.836822 2.279382 6.220427 3.353466 4.120370 36 H 2.449981 7.227523 10.608648 6.054377 6.824114 37 H 4.422724 8.720467 11.371725 6.593334 7.268557 38 H 6.770981 10.804693 12.696570 8.003232 8.778417 39 H 7.117954 9.751425 9.779184 5.816431 7.441153 40 H 4.918271 7.366389 7.982911 3.637264 5.587838 41 H 6.558436 4.511712 2.591184 2.240929 3.759058 42 H 8.859644 4.504205 2.590779 5.982506 6.131604 43 H 7.345511 2.553445 4.506269 5.759951 5.464940 44 H 4.159716 2.309266 6.124346 3.357273 2.074355 45 H 3.480453 3.831556 6.766400 2.732967 2.038050 46 H 4.210509 4.649888 5.477951 2.605013 5.157841 47 H 3.467474 4.391938 6.575052 3.931239 5.952275 48 H 4.608104 3.475539 4.880066 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400905 6.393854 0.000000 9 N 9.142174 11.203717 7.629445 0.000000 10 C 1.320518 1.357098 5.688200 9.888919 0.000000 11 C 2.202635 1.319046 5.642832 11.302019 2.083065 12 C 2.424727 3.598270 3.370551 10.047368 3.463701 13 C 3.299933 4.399369 2.972979 10.018955 4.284464 14 C 4.596135 5.887068 2.477995 10.049376 5.713205 15 C 5.726452 6.913520 3.170743 10.356384 6.764267 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975404 8.007187 2.305106 7.757367 7.291880 18 C 5.188840 7.325042 1.377267 6.860369 6.489281 19 C 8.204559 10.327919 6.484383 1.161955 9.037674 20 C 5.575127 7.814123 2.460772 5.391485 6.785899 21 C 6.483105 8.741887 3.729977 4.830107 7.650641 22 C 7.210672 9.459043 4.874383 3.508065 8.265118 23 C 7.144378 9.338963 5.086786 2.591488 8.099636 24 C 6.326131 8.471305 4.247748 3.511162 7.281135 25 C 5.489986 7.670026 2.867019 4.833462 6.583479 26 C 4.052585 4.377409 4.430648 11.359813 4.677861 27 C 4.432773 4.465467 5.192091 11.536372 4.800255 28 C 5.526306 5.056430 6.541476 12.852859 5.662839 29 C 6.218790 5.539665 7.211679 13.937239 6.347831 30 C 5.954705 5.464543 6.689222 13.801447 6.255251 31 C 4.940247 4.905891 5.362568 12.578082 5.471471 32 H 2.099149 2.149025 6.299698 9.571802 1.081551 33 H 3.231344 2.146615 6.146477 12.253256 3.143435 34 H 3.187574 4.945539 1.946078 8.173038 4.307434 35 H 5.079534 6.140739 3.321553 10.945196 6.141512 36 H 6.842130 8.897610 3.348333 7.711065 8.143249 37 H 6.846210 9.068675 4.070304 5.634066 8.042661 38 H 8.040101 10.272311 5.833907 3.486966 9.063600 39 H 6.593993 8.614479 4.888416 3.493190 7.423717 40 H 5.084021 7.150194 2.517606 5.649188 6.152491 41 H 4.212683 4.502215 4.937280 10.732068 4.582510 42 H 7.168636 6.268574 8.285431 14.940508 7.177294 43 H 6.750390 6.149127 7.447540 14.710359 7.029473 44 H 3.252659 3.966347 4.092029 10.983478 4.115275 45 H 2.499606 4.181590 2.757097 9.226320 3.733250 46 H 5.616738 6.922438 2.988375 9.630103 6.632277 47 H 6.621223 7.907315 3.466604 10.528609 7.723572 48 H 6.082936 6.931982 4.178299 11.320472 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915066 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199324 4.781319 4.814832 3.912039 4.671489 18 C 6.650006 4.379670 4.270402 3.668769 4.344785 19 C 10.339998 8.969260 8.934647 8.918503 9.256075 20 C 7.357542 5.361034 5.284903 4.931626 5.474777 21 C 8.350058 6.404422 6.529803 6.143836 6.764960 22 C 9.225841 7.485398 7.597319 7.341610 7.879002 23 C 9.221975 7.678021 7.633455 7.540952 7.927165 24 C 8.330895 6.832262 6.601539 6.595637 6.864930 25 C 7.356112 5.632156 5.345022 5.233722 5.555889 26 C 3.298953 2.513351 1.523504 2.534426 2.996706 27 C 3.692845 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768735 4.660626 29 C 4.694483 5.077070 4.349244 5.121835 5.100188 30 C 4.385031 4.390931 3.847891 4.419907 4.641343 31 C 3.694945 3.108597 2.562017 3.122311 3.617983 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862499 3.565363 4.867866 5.896550 34 H 4.319611 2.641005 1.922197 2.495932 3.092946 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120563 5.739824 5.874177 4.948420 5.670949 37 H 8.597337 6.555511 6.819625 6.309423 7.043486 38 H 10.066367 8.347900 8.559985 8.273918 8.859049 39 H 8.575984 7.290259 6.944081 7.072388 7.207162 40 H 6.800470 5.141237 4.625506 4.606918 4.781933 41 H 3.958450 3.814230 2.720998 3.861317 3.816824 42 H 5.527207 6.124727 5.433033 6.173281 6.065530 43 H 5.046049 5.072064 4.696867 5.094054 5.354548 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725872 4.169096 46 H 6.037631 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238384 2.824821 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028172 2.501874 3.717027 1.401721 22 C 5.975392 4.405041 3.772714 2.451637 2.423070 23 C 6.323329 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484480 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558568 10.544726 7.379526 28 C 6.126220 8.528824 7.910998 11.881643 8.759515 29 C 6.573417 8.982525 8.552616 12.926349 9.551940 30 C 5.866611 8.207761 7.960504 12.739919 9.094977 31 C 4.524250 6.845513 6.606874 11.496175 7.764937 32 H 6.725866 7.877749 6.987800 8.813956 7.070897 33 H 5.727966 7.630216 7.210914 11.262520 8.065104 34 H 2.456059 4.205526 3.190602 7.111628 3.797166 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603313 2.937508 37 H 4.826294 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647976 2.671216 3.407150 39 H 6.181639 5.880389 4.631825 2.673887 3.406765 40 H 3.774270 4.029578 2.682802 4.594298 2.149950 41 H 4.890213 7.137726 6.282735 9.783458 6.917241 42 H 7.638277 10.049652 9.629617 13.945272 10.622946 43 H 6.510046 8.764540 8.659186 13.630699 9.868276 44 H 3.390484 5.145702 5.013301 9.889691 6.133423 45 H 2.544601 3.911666 3.527762 8.134134 4.477006 46 H 2.764363 4.799046 4.188168 8.566983 5.082378 47 H 2.690587 4.481869 4.391371 9.420250 5.574250 48 H 3.434103 5.704702 5.401275 10.236052 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038608 9.082126 9.040802 7.933319 6.720639 27 C 8.709896 9.620532 9.380319 8.159960 7.072463 28 C 10.092788 11.004234 10.740705 9.499030 8.435222 29 C 10.848358 11.859515 11.722817 10.536130 9.391042 30 C 10.325780 11.436405 11.462141 10.369928 9.136570 31 C 8.970674 10.104621 10.190678 9.150101 7.885564 32 H 7.840369 8.285861 8.018269 7.258125 6.753697 33 H 9.088095 10.046867 10.095831 9.184215 8.130598 34 H 5.124171 6.015108 5.859970 4.742177 3.554198 35 H 6.800230 8.070056 8.399888 7.542157 6.167021 36 H 2.929706 4.249391 5.271432 5.282840 4.286894 37 H 1.085299 2.133442 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061314 8.689747 7.417594 6.431387 42 H 11.926131 12.926466 12.761286 11.554238 10.430775 43 H 11.052195 12.215072 12.324290 11.278339 10.012389 44 H 7.098572 8.256952 8.569977 7.791013 6.554282 45 H 5.418198 6.521685 6.823474 6.103167 4.910158 46 H 6.438662 7.423650 7.301252 6.143072 4.914301 47 H 6.771784 7.924890 8.077514 7.111249 5.801531 48 H 7.828308 8.929713 8.929470 7.816228 6.535093 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645094 6.483814 7.257122 7.265017 33 H 3.118533 3.594320 4.004602 4.031076 3.601441 34 H 3.194574 3.607866 4.993088 5.875139 5.633381 35 H 2.758101 4.036575 4.993673 5.047803 4.094469 36 H 7.295130 8.312990 9.599299 10.021861 9.202092 37 H 8.338147 9.150198 10.519402 11.160760 10.513858 38 H 10.060640 10.644273 12.029940 12.855635 12.386497 39 H 8.159265 8.201708 9.487546 10.617610 10.592931 40 H 5.900322 6.136296 7.476972 8.482153 8.319580 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962246 4.031722 45 H 3.458956 4.487681 5.711456 6.130629 5.424679 46 H 3.320375 3.653665 4.738857 5.444904 5.226986 47 H 4.006636 4.726723 5.642016 5.964147 5.410574 48 H 2.663788 3.188635 3.929217 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433458 4.937913 4.899513 0.000000 35 H 2.823118 7.116702 4.801456 3.496260 0.000000 36 H 7.842293 8.677268 8.559014 5.246698 5.201355 37 H 9.136179 8.297911 9.273526 5.652436 6.812390 38 H 11.039095 9.039994 10.892960 7.038726 8.940030 39 H 9.449515 7.313832 9.450629 5.027404 8.081428 40 H 7.127285 6.394582 7.532490 2.767092 5.623232 41 H 3.368335 5.285886 4.134754 3.165036 4.518034 42 H 3.389608 8.044763 4.798039 6.928783 6.055456 43 H 2.134963 8.059010 4.132739 6.554557 4.565501 44 H 2.791911 5.150434 2.706499 3.631942 2.574910 45 H 4.098064 4.579261 3.799996 2.544907 3.017900 46 H 4.248059 7.374727 6.209541 2.666758 3.061480 47 H 4.429978 8.567313 6.828813 3.905825 2.517679 48 H 3.069204 7.874699 5.717748 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310157 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297344 4.956761 4.300709 0.000000 40 H 4.757467 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816722 10.106709 7.357330 5.450496 42 H 11.084972 12.244105 13.927751 11.594659 9.501867 43 H 9.709110 11.156566 13.133681 11.554008 9.237518 44 H 6.037537 7.109353 9.066307 8.305705 6.107508 45 H 4.817813 5.517134 7.341658 6.676240 4.594667 46 H 5.810669 6.875697 8.450144 6.369324 4.032656 47 H 5.372541 6.960223 8.855905 7.529346 5.142448 48 H 6.701201 8.108443 9.920199 8.081975 5.695524 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511428 0.000000 45 H 4.563513 7.189302 6.073259 1.774091 0.000000 46 H 3.492815 6.401561 6.062542 4.763050 4.394182 47 H 4.895078 6.879770 5.991002 4.921323 4.816772 48 H 3.550842 5.138577 4.553024 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435321898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000020 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2993 933. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1365 732. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000160 -0.000001083 -0.000000868 2 9 0.000000078 -0.000000436 -0.000000201 3 9 0.000001104 0.000001360 0.000000540 4 8 0.000000291 0.000000263 0.000000167 5 7 -0.000000874 0.000000612 0.000000655 6 7 -0.000000656 0.000000173 0.000000481 7 7 -0.000001067 0.000001040 0.000001183 8 7 0.000000154 -0.000000498 -0.000000107 9 7 -0.000000157 0.000000116 0.000000207 10 6 -0.000001108 0.000000811 0.000001249 11 6 -0.000000660 0.000000167 0.000000656 12 6 -0.000000616 -0.000000162 0.000000182 13 6 0.000000253 0.000000340 -0.000000029 14 6 0.000000295 -0.000000419 -0.000000457 15 6 0.000001003 -0.000000194 -0.000000609 16 6 0.000000025 -0.000000560 -0.000000492 17 6 -0.000000079 -0.000001165 -0.000000835 18 6 -0.000000100 -0.000000641 -0.000000503 19 6 -0.000000326 -0.000000105 0.000000129 20 6 -0.000000155 -0.000000499 -0.000000290 21 6 -0.000000391 -0.000000745 -0.000000529 22 6 -0.000000417 -0.000000612 -0.000000293 23 6 -0.000000270 -0.000000089 -0.000000123 24 6 0.000000068 0.000000089 -0.000000047 25 6 0.000000080 -0.000000135 -0.000000059 26 6 0.000000246 0.000000316 0.000000095 27 6 0.000000597 0.000000752 0.000000282 28 6 0.000000712 0.000000922 0.000000572 29 6 0.000000679 0.000000782 0.000000193 30 6 0.000000402 0.000000312 0.000000035 31 6 0.000000129 0.000000078 0.000000210 32 1 -0.000001135 0.000001016 0.000001317 33 1 -0.000000737 0.000000428 0.000000698 34 1 0.000000165 0.000000195 0.000000105 35 1 0.000000113 -0.000000545 -0.000000578 36 1 -0.000000349 -0.000001426 -0.000000945 37 1 -0.000000647 -0.000001090 -0.000000571 38 1 -0.000000691 -0.000000816 -0.000000332 39 1 0.000000312 0.000000390 0.000000178 40 1 0.000000355 0.000000117 -0.000000084 41 1 0.000000643 0.000000937 0.000000367 42 1 0.000000811 0.000000938 0.000000324 43 1 0.000000294 0.000000139 -0.000000047 44 1 -0.000000625 -0.000000275 0.000000008 45 1 -0.000000633 -0.000000261 0.000000072 46 1 0.000000997 0.000000033 -0.000000475 47 1 0.000000989 -0.000000518 -0.000000877 48 1 0.000001053 -0.000000052 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001426 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000067 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= 3.05D-11 DEPred=-2.17D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-8.13354954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86940 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 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-0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.693939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972148 6.683888 2 9 0 -2.022718 10.800280 2.799959 3 9 0 2.363362 9.401681 -0.057876 4 8 0 1.083672 8.433648 4.451401 5 7 0 1.115799 11.188037 5.100697 6 7 0 2.092484 10.915206 5.989031 7 7 0 2.736808 12.567199 4.584385 8 7 0 -0.483741 7.382289 6.488683 9 7 0 3.757603 4.217029 11.984184 10 6 0 3.038562 11.767005 5.638116 11 6 0 1.518605 12.169526 4.271782 12 6 0 -0.113288 10.433297 5.104930 13 6 0 -0.057442 9.194437 4.170707 14 6 0 -1.348428 8.333688 4.370284 15 6 0 -1.349774 7.107163 3.450945 16 6 0 -1.467934 7.888966 5.800946 17 6 0 -2.181497 7.280205 8.044548 18 6 0 -0.860939 7.037301 7.767576 19 6 0 2.977487 4.699673 11.271013 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110903 6.377422 10.061345 22 6 0 0.818117 5.803930 10.912879 23 6 0 2.015366 5.291655 10.394972 24 6 0 2.267369 5.364752 9.019359 25 6 0 1.329194 5.937560 8.175648 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172048 9.309959 1.960958 28 6 0 1.278449 9.746386 0.649447 29 6 0 0.303696 10.525245 0.045850 30 6 0 -0.815981 10.874530 0.793110 31 6 0 -0.919921 10.436965 2.102817 32 1 0 3.979970 11.816144 6.168295 33 1 0 0.898766 12.558108 3.475568 34 1 0 0.937441 8.020064 5.322185 35 1 0 -2.212717 8.960728 4.132437 36 1 0 -2.731541 7.071934 8.950879 37 1 0 -1.022411 6.792088 10.479770 38 1 0 0.628997 5.756752 11.979934 39 1 0 3.195402 4.970019 8.619768 40 1 0 1.519384 5.989268 7.109468 41 1 0 1.954084 8.706430 2.404511 42 1 0 0.422937 10.848265 -0.982149 43 1 0 -1.610944 11.481365 0.373717 44 1 0 -0.936752 11.089832 4.817263 45 1 0 -0.268737 10.108206 6.135431 46 1 0 -0.459622 6.501011 3.633324 47 1 0 -2.235842 6.493271 3.632621 48 1 0 -1.352878 7.413207 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895318 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643130 4.240031 4.786259 0.000000 5 N 5.428725 3.910759 5.599854 2.830067 0.000000 6 N 5.889397 5.207521 6.239329 3.088712 1.348142 7 N 7.615161 5.381381 5.631212 4.453851 2.190054 8 N 2.554264 5.259067 7.418987 2.777167 4.355313 9 N 9.345454 12.692568 13.184678 9.037290 10.146747 10 C 7.175844 5.882707 6.204432 4.042420 2.078711 11 C 6.595882 4.072109 5.207737 3.765398 1.346356 12 C 4.081844 3.015541 5.818298 2.420416 1.442326 13 C 4.030182 2.884439 4.876901 1.399904 2.493155 14 C 2.843375 3.000777 5.875933 2.435505 3.840993 15 C 3.714443 3.809953 5.600358 2.946546 5.045222 16 C 1.736837 4.217755 7.161908 2.937455 4.248517 17 C 1.714133 6.318374 9.529201 4.990237 5.899963 18 C 2.541608 6.339318 8.787725 4.090026 5.314918 19 C 8.186563 11.574895 12.281276 8.002263 9.145357 20 C 3.981020 7.626400 9.492826 4.770565 6.023318 21 C 4.698409 8.714610 10.847431 6.093155 7.018180 22 C 6.072019 9.942501 11.648565 6.981163 7.928347 23 C 6.761970 10.214464 11.237234 6.787209 7.975329 24 C 6.292198 9.307564 9.934899 5.628988 7.112853 25 C 4.977259 7.986200 8.992250 4.490073 6.088381 26 C 5.254869 2.374471 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641598 3.659003 28 C 7.585364 4.078369 1.340210 4.026918 4.681714 29 C 7.825724 3.615655 2.348485 4.938828 5.162391 30 C 6.908503 2.342898 3.605784 4.790582 4.731317 31 C 5.588265 1.354314 4.064524 3.680152 3.700751 32 H 7.951299 6.957724 6.870827 4.772583 3.120538 33 H 6.798849 3.475842 4.959163 4.242359 2.136643 34 H 4.129963 4.780561 5.734734 0.975039 3.180711 35 H 2.836820 2.279374 6.220423 3.353466 4.120371 36 H 2.449983 7.227503 10.608648 6.054372 6.824092 37 H 4.422725 8.720419 11.371693 6.593295 7.268475 38 H 6.770982 10.804660 12.696550 8.003206 8.778367 39 H 7.117950 9.751456 9.779235 5.816478 7.441261 40 H 4.918264 7.366422 7.982961 3.637328 5.587955 41 H 6.558436 4.511712 2.591184 2.240934 3.759058 42 H 8.859635 4.504206 2.590779 5.982508 6.131600 43 H 7.345494 2.553446 4.506270 5.759951 5.464935 44 H 4.159685 2.309259 6.124344 3.357273 2.074354 45 H 3.480426 3.831551 6.766400 2.732968 2.038050 46 H 4.210523 4.649890 5.477963 2.605012 5.157843 47 H 3.467502 4.391932 6.575050 3.931239 5.952275 48 H 4.608120 3.475542 4.880060 3.343428 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400919 6.393870 0.000000 9 N 9.142213 11.203767 7.629443 0.000000 10 C 1.320517 1.357098 5.688217 9.888971 0.000000 11 C 2.202635 1.319046 5.642843 11.302056 2.083065 12 C 2.424727 3.598270 3.370557 10.047384 3.463701 13 C 3.299929 4.399373 2.972981 10.018961 4.284465 14 C 4.596135 5.887071 2.477994 10.049374 5.713208 15 C 5.726448 6.913525 3.170734 10.356367 6.764269 16 C 4.676546 6.406695 1.303203 8.889420 5.947622 17 C 5.975390 8.007169 2.305106 7.757363 7.291865 18 C 5.188842 7.325044 1.377267 6.860368 6.489284 19 C 8.204597 10.327966 6.484382 1.161955 9.037723 20 C 5.575141 7.814138 2.460771 5.391484 6.785915 21 C 6.483066 8.741847 3.729971 4.830108 7.650601 22 C 7.210648 9.459018 4.874379 3.508066 8.265094 23 C 7.144409 9.339000 5.086785 2.591488 8.099676 24 C 6.326217 8.471400 4.247751 3.511161 7.281236 25 C 5.490070 7.670115 2.867024 4.833461 6.583574 26 C 4.052577 4.377411 4.430649 11.359820 4.677859 27 C 4.432764 4.465473 5.192094 11.536381 4.800254 28 C 5.526296 5.056435 6.541478 12.852870 5.662837 29 C 6.218780 5.539666 7.211680 13.937248 6.347826 30 C 5.954697 5.464540 6.689220 13.801453 6.255245 31 C 4.940239 4.905889 5.362566 12.578087 5.471466 32 H 2.099149 2.149024 6.299716 9.571863 1.081551 33 H 3.231344 2.146615 6.146486 12.253289 3.143435 34 H 3.187579 4.945554 1.946081 8.173042 4.307446 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842112 8.897587 3.348333 7.711058 8.143229 37 H 6.846123 9.068583 4.070292 5.634068 8.042569 38 H 8.040047 10.272254 5.833900 3.486968 9.063542 39 H 6.594123 8.614626 4.888422 3.493187 7.423872 40 H 5.084160 7.150338 2.517616 5.649187 6.152643 41 H 4.212675 4.502226 4.937286 10.732080 4.582512 42 H 7.168627 6.268574 8.285431 14.940518 7.177289 43 H 6.750382 6.149122 7.447537 14.710364 7.029466 44 H 3.252661 3.966344 4.092033 10.983494 4.115274 45 H 2.499609 4.181589 2.757106 9.226337 3.733251 46 H 5.616735 6.922450 2.988362 9.630079 6.632283 47 H 6.621222 7.907319 3.466598 10.528593 7.723575 48 H 6.082926 6.931982 4.178291 11.320453 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915064 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199304 4.781300 4.814824 3.912039 4.671498 18 C 6.650004 4.379664 4.270399 3.668768 4.344783 19 C 10.340033 8.969276 8.934654 8.918501 9.256060 20 C 7.357551 5.361036 5.284903 4.931625 5.474770 21 C 8.350019 6.404388 6.529781 6.143827 6.764962 22 C 9.225816 7.485375 7.597304 7.341604 7.878999 23 C 9.222003 7.678033 7.633459 7.540950 7.927152 24 C 8.330972 6.832309 6.601565 6.595640 6.864908 25 C 7.356185 5.632204 5.345050 5.233726 5.555867 26 C 3.298953 2.513350 1.523503 2.534425 2.996706 27 C 3.692849 3.577504 2.531400 3.620878 3.664964 28 C 4.364699 4.718062 3.806380 4.768734 4.660627 29 C 4.694482 5.077068 4.349244 5.121833 5.100188 30 C 4.385027 4.390928 3.847889 4.419904 4.641344 31 C 3.694941 3.108594 2.562015 3.122307 3.617984 32 H 3.127292 4.449468 5.211948 6.614542 7.613452 33 H 1.081274 2.862498 3.565366 4.867866 5.896553 34 H 4.319623 2.641009 1.922198 2.495931 3.092940 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120538 5.739803 5.874169 4.948421 5.670960 37 H 8.597251 6.555442 6.819583 6.309408 7.043494 38 H 10.066314 8.347858 8.559959 8.273909 8.859051 39 H 8.576103 7.290332 6.944124 7.072396 7.207132 40 H 6.800592 5.141321 4.625559 4.606927 4.781898 41 H 3.958457 3.814231 2.720999 3.861319 3.816825 42 H 5.527206 6.124725 5.433032 6.173279 6.065531 43 H 5.046043 5.072060 4.696865 5.094049 5.354548 44 H 2.737165 1.091734 2.187177 2.822339 4.230728 45 H 3.304061 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862118 4.238381 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268912 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718940 1.401057 26 C 3.860922 6.241451 5.756232 10.303394 6.767302 27 C 4.871780 7.237143 6.558569 10.544736 7.379529 28 C 6.126220 8.528821 7.910998 11.881654 8.759518 29 C 6.573414 8.982519 8.552613 12.926358 9.551940 30 C 5.866605 8.207750 7.960497 12.739925 9.094975 31 C 4.524244 6.845501 6.606867 11.496179 7.764934 32 H 6.725870 7.877736 6.987807 8.814015 7.070917 33 H 5.727961 7.630194 7.210909 11.262550 8.065110 34 H 2.456059 4.205523 3.190600 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774274 4.029567 2.682800 4.594298 2.149949 41 H 4.890217 7.137728 6.282739 9.783471 6.917248 42 H 7.638273 10.049646 9.629614 13.945281 10.622947 43 H 6.510038 8.764526 8.659178 13.630704 9.868272 44 H 3.390476 5.145679 5.013293 9.889706 6.133423 45 H 2.544598 3.911645 3.527756 8.134150 4.477008 46 H 2.764362 4.799052 4.188162 8.566962 5.082366 47 H 2.690591 4.481888 4.391376 9.420235 5.574248 48 H 3.434104 5.704711 5.401272 10.236035 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082110 9.040807 7.933344 6.720665 27 C 8.709880 9.620520 9.380327 8.159989 7.072492 28 C 10.092771 11.004222 10.740713 9.499059 8.435250 29 C 10.848339 11.859501 11.722824 10.536156 9.391066 30 C 10.325758 11.436388 11.462144 10.369950 9.136592 31 C 8.970651 10.104603 10.190680 9.150122 7.885585 32 H 7.840330 8.285838 8.018317 7.258239 6.753802 33 H 9.088057 10.046842 10.095854 9.184284 8.130663 34 H 5.124152 6.015094 5.859974 4.742203 3.554229 35 H 6.800224 8.070051 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271424 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265322 9.061305 8.689758 7.417626 6.431419 42 H 11.926113 12.926452 12.761293 11.554264 10.430799 43 H 11.052171 12.215054 12.324292 11.278360 10.012408 44 H 7.098537 8.256928 8.569987 7.791056 6.554324 45 H 5.418160 6.521661 6.823487 6.103215 4.910210 46 H 6.438659 7.423642 7.301232 6.143040 4.914270 47 H 6.771800 7.924899 8.077502 7.111218 5.801499 48 H 7.828306 8.929708 8.929455 7.816205 6.535072 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386036 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654289 5.645092 6.483810 7.257116 7.265011 33 H 3.118537 3.594329 4.004610 4.031080 3.601440 34 H 3.194575 3.607869 4.993091 5.875141 5.633381 35 H 2.758098 4.036573 4.993668 5.047796 4.094461 36 H 7.295123 8.312987 9.599296 10.021854 9.202081 37 H 8.338107 9.150163 10.519367 11.160721 10.513815 38 H 10.060613 10.644250 12.029917 12.855610 12.386469 39 H 8.159308 8.201756 9.487593 10.617654 10.592970 40 H 5.900371 6.136349 7.477021 8.482198 8.319620 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146659 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971582 4.907408 4.962243 4.031717 45 H 3.458955 4.487681 5.711455 6.130628 5.424676 46 H 3.320382 3.653675 4.738867 5.444913 5.226994 47 H 4.006635 4.726722 5.642014 5.964142 5.410568 48 H 2.663785 3.188629 3.929212 4.240284 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937925 4.899524 0.000000 35 H 2.823111 7.116705 4.801453 3.496262 0.000000 36 H 7.842280 8.677250 8.558987 5.246694 5.201356 37 H 9.136136 8.297817 9.273443 5.652400 6.812376 38 H 11.039066 9.039933 10.892908 7.038703 8.940023 39 H 9.449553 7.314007 9.450737 5.027447 8.081439 40 H 7.127326 6.394745 7.532599 2.767159 5.623243 41 H 3.368335 5.285887 4.134765 3.165041 4.518034 42 H 3.389609 8.044757 4.798042 6.928785 6.055448 43 H 2.134963 8.059003 4.132735 6.554556 4.565492 44 H 2.791906 5.150434 2.706494 3.631944 2.574909 45 H 4.098061 4.579262 3.799994 2.544910 3.017905 46 H 4.248065 7.374733 6.209551 2.666750 3.061480 47 H 4.429974 8.567318 6.828812 3.905822 2.517676 48 H 3.069205 7.874694 5.717749 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214717 8.816690 10.106689 7.357381 5.450555 42 H 11.084965 12.244067 13.927726 11.594704 9.501910 43 H 9.709095 11.156522 13.133651 11.554045 9.237555 44 H 6.037512 7.109284 9.066265 8.305773 6.107582 45 H 4.817790 5.517059 7.341613 6.676313 4.594755 46 H 5.810676 6.875702 8.450143 6.369283 4.032607 47 H 5.372563 6.960255 8.855924 7.529300 5.142393 48 H 6.701212 8.108447 9.920197 8.081946 5.695493 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961567 4.511423 0.000000 45 H 4.563515 7.189300 6.073255 1.774091 0.000000 46 H 3.492825 6.401571 6.062549 4.763049 4.394181 47 H 4.895080 6.879766 5.990996 4.921319 4.816774 48 H 3.550835 5.138575 4.553026 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435522028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000019 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000125 -0.000001241 -0.000000800 2 9 -0.000000229 -0.000000196 -0.000000273 3 9 0.000000952 0.000001403 0.000000663 4 8 0.000000234 0.000000494 0.000000129 5 7 -0.000000502 -0.000000201 0.000000432 6 7 -0.000001126 0.000000856 0.000001031 7 7 -0.000000798 0.000000576 0.000001043 8 7 0.000000065 -0.000000288 -0.000000578 9 7 -0.000000326 0.000000081 0.000000203 10 6 -0.000000887 0.000000759 0.000000907 11 6 -0.000001079 0.000000941 0.000001058 12 6 -0.000000301 0.000000017 0.000000125 13 6 -0.000000075 -0.000000217 0.000000039 14 6 0.000000345 -0.000000267 -0.000000408 15 6 0.000000768 -0.000000259 -0.000000578 16 6 0.000000217 -0.000000646 -0.000000499 17 6 -0.000000370 -0.000001057 -0.000000695 18 6 -0.000000116 -0.000000718 -0.000000506 19 6 -0.000000141 0.000000078 -0.000000011 20 6 -0.000000125 -0.000000526 -0.000000384 21 6 -0.000000482 -0.000000817 -0.000000293 22 6 -0.000000533 -0.000000620 -0.000000252 23 6 -0.000000095 -0.000000316 0.000000044 24 6 0.000000157 0.000000054 0.000000069 25 6 0.000000169 -0.000000014 -0.000000213 26 6 0.000000394 0.000000261 0.000000095 27 6 0.000000548 0.000000735 0.000000359 28 6 0.000000813 0.000001000 0.000000195 29 6 0.000000666 0.000000711 0.000000364 30 6 0.000000377 0.000000316 0.000000088 31 6 0.000000347 0.000000107 -0.000000290 32 1 -0.000001163 0.000000955 0.000001309 33 1 -0.000000752 0.000000489 0.000000679 34 1 0.000000193 0.000000202 0.000000031 35 1 0.000000249 -0.000000605 -0.000000481 36 1 -0.000000417 -0.000001367 -0.000000921 37 1 -0.000000657 -0.000001141 -0.000000555 38 1 -0.000000714 -0.000000841 -0.000000313 39 1 0.000000331 0.000000428 0.000000160 40 1 0.000000387 0.000000122 -0.000000063 41 1 0.000000684 0.000000883 0.000000450 42 1 0.000000820 0.000000926 0.000000373 43 1 0.000000324 0.000000133 -0.000000036 44 1 -0.000000590 -0.000000305 0.000000136 45 1 -0.000000623 -0.000000293 0.000000075 46 1 0.000001069 0.000000007 -0.000000463 47 1 0.000001076 -0.000000506 -0.000000897 48 1 0.000001039 -0.000000096 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000079 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= 1.05D-11 DEPred=-2.69D-11 R=-3.88D-01 Trust test=-3.88D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.19058181D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Quartic linear search produced a step of -0.61747. 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 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 0.00000 -0.00000 0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 -0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R39 2.64640 0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 -0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 0.00000 1.56385 A2 1.86224 0.00000 -0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 -0.00000 0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 -0.00000 -0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 -0.00000 -0.00000 0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 0.00000 1.93015 A36 1.89777 -0.00000 -0.00000 0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 -0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 0.00000 -0.00000 -0.00000 -0.00000 2.13899 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 0.00000 2.24680 A45 1.98998 -0.00000 -0.00000 0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 -0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A53 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 -0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.09884 -0.00000 -0.00000 0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 -0.00000 0.00000 2.14069 A68 2.04351 -0.00000 -0.00000 0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 -0.00000 0.00000 2.09483 A70 2.08522 -0.00000 -0.00000 0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 -0.00000 0.00000 2.07601 A74 2.13520 -0.00000 -0.00000 0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 A76 2.09788 -0.00000 -0.00000 0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 -0.00000 0.00000 -0.00000 2.12142 A78 2.08204 0.00000 0.00000 -0.00000 0.00000 2.08204 A79 2.12107 -0.00000 -0.00000 0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 0.00000 2.08387 A82 2.05241 -0.00000 -0.00000 0.00000 -0.00000 2.05241 A83 2.14691 -0.00000 0.00000 -0.00000 0.00000 2.14691 A84 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 -0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 -0.00000 -0.00000 0.00000 -0.00000 3.11795 D3 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 -0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 -0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 -0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 -0.00000 -0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 -0.00000 0.00000 -0.00000 0.00387 D9 3.10637 -0.00000 -0.00000 0.00000 -0.00000 3.10636 D10 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 -0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 -0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 -0.00000 -0.00000 -0.00000 -1.58682 D15 2.55027 -0.00000 -0.00001 -0.00000 -0.00001 2.55026 D16 0.50799 -0.00000 -0.00001 -0.00000 -0.00001 0.50798 D17 1.50695 0.00000 -0.00000 -0.00000 -0.00000 1.50695 D18 -0.63915 0.00000 -0.00001 -0.00000 -0.00001 -0.63916 D19 -2.68143 0.00000 -0.00001 -0.00000 -0.00001 -2.68143 D20 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 -0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 -0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 -0.00000 0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D26 -0.00702 0.00000 0.00000 -0.00000 0.00000 -0.00702 D27 -3.12471 0.00000 0.00000 -0.00000 0.00000 -3.12470 D28 0.01283 -0.00000 -0.00000 -0.00000 -0.00000 0.01282 D29 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89636 -0.00000 -0.00000 -0.00000 -0.00000 0.89635 D31 3.01551 -0.00000 -0.00000 -0.00000 -0.00000 3.01551 D32 -1.15455 0.00000 -0.00000 -0.00000 -0.00000 -1.15456 D33 3.02986 -0.00000 -0.00000 -0.00000 -0.00000 3.02986 D34 -1.13416 -0.00000 -0.00000 -0.00000 -0.00000 -1.13417 D35 0.97895 0.00000 -0.00000 -0.00000 -0.00000 0.97895 D36 -1.16442 -0.00000 -0.00000 -0.00000 -0.00000 -1.16443 D37 0.95474 -0.00000 -0.00000 -0.00000 -0.00000 0.95473 D38 3.06785 0.00000 -0.00000 -0.00000 -0.00000 3.06785 D39 -1.04155 0.00000 -0.00000 -0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 -0.00000 -0.00000 -0.00000 1.08682 D41 -3.13241 0.00000 -0.00000 -0.00000 -0.00000 -3.13242 D42 3.12619 0.00000 -0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 0.00000 -0.00000 -0.00000 -0.00000 -1.02862 D44 1.03534 0.00000 -0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 -0.00000 -0.00000 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0.00002 -0.00000 0.00002 2.35879 D64 -0.80881 0.00000 0.00001 0.00000 0.00001 -0.80880 D65 -1.77705 0.00000 0.00002 -0.00000 0.00002 -1.77703 D66 1.33855 0.00000 0.00001 0.00000 0.00001 1.33856 D67 0.29796 0.00000 0.00002 -0.00000 0.00002 0.29798 D68 -2.86962 0.00000 0.00001 0.00000 0.00001 -2.86961 D69 -0.01263 -0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13739 -0.00000 -0.00000 0.00000 -0.00000 -3.13739 D71 3.10205 0.00000 0.00000 0.00000 0.00000 3.10205 D72 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D73 2.87204 0.00000 0.00003 0.00000 0.00003 2.87207 D74 -0.27223 0.00000 0.00003 0.00000 0.00003 -0.27220 D75 -0.28725 0.00000 0.00003 0.00000 0.00003 -0.28722 D76 2.85167 0.00000 0.00003 0.00000 0.00003 2.85170 D77 3.12732 0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00000 0.00000 -0.03457 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00000 0.00000 3.10967 D81 -3.13040 -0.00000 -0.00000 0.00000 -0.00000 -3.13040 D82 0.00395 -0.00000 -0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 -0.00000 0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 -0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 -0.00000 0.00000 3.13811 D87 -3.11526 0.00000 -0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 -0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 -0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D94 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D104 3.13620 0.00000 -0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 -0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 -0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 -0.00000 0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D114 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 -0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.691352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961293 7.972136 6.683886 2 9 0 -2.022716 10.800290 2.799959 3 9 0 2.363354 9.401666 -0.057879 4 8 0 1.083666 8.433643 4.451398 5 7 0 1.115809 11.188029 5.100698 6 7 0 2.092489 10.915195 5.989036 7 7 0 2.736831 12.567173 4.584382 8 7 0 -0.483745 7.382297 6.488685 9 7 0 3.757614 4.217054 11.984186 10 6 0 3.038576 11.766982 5.638117 11 6 0 1.518625 12.169512 4.271780 12 6 0 -0.113283 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348435 8.333694 4.370287 15 6 0 -1.349791 7.107171 3.450946 16 6 0 -1.467939 7.888969 5.800948 17 6 0 -2.181503 7.280195 8.044546 18 6 0 -0.860943 7.037299 7.767576 19 6 0 2.977497 4.699694 11.271014 20 6 0 0.126034 6.446915 8.681544 21 6 0 -0.110923 6.377383 10.061340 22 6 0 0.818100 5.803897 10.912874 23 6 0 2.015372 5.291670 10.394972 24 6 0 2.267393 5.364807 9.019366 25 6 0 1.329214 5.937609 8.175655 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172042 9.309952 1.960956 28 6 0 1.278444 9.746377 0.649444 29 6 0 0.303695 10.525242 0.045848 30 6 0 -0.815980 10.874533 0.793109 31 6 0 -0.919922 10.436969 2.102816 32 1 0 3.979984 11.816114 6.168298 33 1 0 0.898791 12.558097 3.475564 34 1 0 0.937435 8.020062 5.322184 35 1 0 -2.212722 8.960740 4.132444 36 1 0 -2.731549 7.071919 8.950875 37 1 0 -1.022450 6.792011 10.479762 38 1 0 0.628965 5.756687 11.979925 39 1 0 3.195444 4.970111 8.619779 40 1 0 1.519420 5.989348 7.109479 41 1 0 1.954075 8.706418 2.404509 42 1 0 0.422936 10.848261 -0.982151 43 1 0 -1.610940 11.481372 0.373717 44 1 0 -0.936743 11.089838 4.817264 45 1 0 -0.268734 10.108207 6.135430 46 1 0 -0.459639 6.501017 3.633317 47 1 0 -2.235860 6.493281 3.632627 48 1 0 -1.352902 7.413216 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895332 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643133 4.240033 4.786257 0.000000 5 N 5.428740 3.910764 5.599855 2.830065 0.000000 6 N 5.889408 5.207525 6.239336 3.088714 1.348142 7 N 7.615176 5.381387 5.631209 4.453842 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355305 9 N 9.345456 12.692567 13.184669 9.037285 10.146726 10 C 7.175857 5.882713 6.204436 4.042416 2.078711 11 C 6.595899 4.072115 5.207734 3.765391 1.346356 12 C 4.081860 3.015544 5.818298 2.420415 1.442326 13 C 4.030188 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714433 3.809953 5.600358 2.946548 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248518 17 C 1.714133 6.318384 9.529201 4.990239 5.899973 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574894 12.281267 8.002258 9.145336 20 C 3.981020 7.626404 9.492822 4.770564 6.023311 21 C 4.698408 8.714626 10.847439 6.093168 7.018202 22 C 6.072019 9.942514 11.648570 6.981172 7.928361 23 C 6.761971 10.214464 11.237227 6.787205 7.975313 24 C 6.292201 9.307553 9.934879 5.628969 7.112807 25 C 4.977261 7.986189 8.992231 4.490052 6.088334 26 C 5.254875 2.374472 3.622399 2.352801 3.023927 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681716 29 C 7.825730 3.615655 2.348484 4.938827 5.162395 30 C 6.908511 2.342898 3.605784 4.790581 4.731322 31 C 5.588274 1.354314 4.064524 3.680152 3.700755 32 H 7.951309 6.957729 6.870832 4.772579 3.120538 33 H 6.798868 3.475848 4.959155 4.242352 2.136643 34 H 4.129965 4.780562 5.734732 0.975039 3.180706 35 H 2.836821 2.279378 6.220426 3.353466 4.120370 36 H 2.449982 7.227514 10.608648 6.054374 6.824103 37 H 4.422724 8.720448 11.371713 6.593319 7.268526 38 H 6.770981 10.804680 12.696563 8.003222 8.778397 39 H 7.117953 9.751435 9.779203 5.816448 7.441191 40 H 4.918269 7.366400 7.982929 3.637286 5.587879 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345504 2.553446 4.506269 5.759951 5.464939 44 H 4.159705 2.309262 6.124344 3.357273 2.074354 45 H 3.480441 3.831553 6.766400 2.732968 2.038050 46 H 4.210515 4.649887 5.477955 2.605013 5.157842 47 H 3.467485 4.391935 6.575052 3.931239 5.952275 48 H 4.608110 3.475539 4.880065 3.343435 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400909 6.393859 0.000000 9 N 9.142186 11.203731 7.629444 0.000000 10 C 1.320518 1.357098 5.688205 9.888934 0.000000 11 C 2.202635 1.319046 5.642835 11.302030 2.083065 12 C 2.424727 3.598270 3.370553 10.047373 3.463701 13 C 3.299931 4.399371 2.972980 10.018957 4.284465 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726451 6.913522 3.170740 10.356378 6.764268 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975396 8.007178 2.305106 7.757365 7.291872 18 C 5.188838 7.325040 1.377267 6.860369 6.489279 19 C 8.204571 10.327933 6.484383 1.161955 9.037688 20 C 5.575129 7.814126 2.460772 5.391485 6.785901 21 C 6.483087 8.741870 3.729974 4.830108 7.650622 22 C 7.210660 9.459031 4.874382 3.508066 8.265105 23 C 7.144386 9.338973 5.086785 2.591488 8.099647 24 C 6.326160 8.471336 4.247749 3.511162 7.281168 25 C 5.490014 7.670056 2.867021 4.833461 6.583510 26 C 4.052583 4.377411 4.430648 11.359815 4.677862 27 C 4.432771 4.465470 5.192092 11.536375 4.800257 28 C 5.526304 5.056433 6.541477 12.852863 5.662841 29 C 6.218788 5.539668 7.211679 13.937242 6.347832 30 C 5.954703 5.464544 6.689221 13.801449 6.255251 31 C 4.940245 4.905892 5.362567 12.578083 5.471471 32 H 2.099149 2.149025 6.299703 9.571819 1.081551 33 H 3.231344 2.146615 6.146480 12.253266 3.143435 34 H 3.187575 4.945543 1.946079 8.173039 4.307437 35 H 5.079534 6.140740 3.321553 10.945196 6.141513 36 H 6.842119 8.897599 3.348333 7.711062 8.143238 37 H 6.846175 9.068639 4.070300 5.634067 8.042624 38 H 8.040078 10.272287 5.833904 3.486967 9.063575 39 H 6.594038 8.614529 4.888418 3.493189 7.423771 40 H 5.084070 7.150244 2.517609 5.649187 6.152544 41 H 4.212681 4.502220 4.937282 10.732072 4.582512 42 H 7.168635 6.268577 8.285431 14.940511 7.177295 43 H 6.750389 6.149128 7.447539 14.710360 7.029473 44 H 3.252660 3.966346 4.092031 10.983485 4.115275 45 H 2.499607 4.181590 2.757101 9.226327 3.733250 46 H 5.616737 6.922442 2.988371 9.630095 6.632279 47 H 6.621222 7.907317 3.466601 10.528603 7.723573 48 H 6.082933 6.931984 4.178297 11.320466 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479451 17 C 7.199315 4.781312 4.814829 3.912039 4.671493 18 C 6.650004 4.379668 4.270401 3.668769 4.344785 19 C 10.340008 8.969266 8.934649 8.918502 9.256070 20 C 7.357543 5.361034 5.284902 4.931626 5.474775 21 C 8.350042 6.404409 6.529794 6.143832 6.764961 22 C 9.225830 7.485389 7.597313 7.341608 7.879001 23 C 9.221982 7.678025 7.633456 7.540951 7.927161 24 C 8.330921 6.832279 6.601548 6.595638 6.864922 25 C 7.356136 5.632173 5.345032 5.233723 5.555882 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100188 30 C 4.385031 4.390930 3.847890 4.419906 4.641343 31 C 3.694945 3.108595 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211948 6.614540 7.613452 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319614 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120552 5.739815 5.874174 4.948421 5.670954 37 H 8.597304 6.555485 6.819609 6.309417 7.043490 38 H 10.066346 8.347885 8.559975 8.273915 8.859050 39 H 8.576025 7.290285 6.944096 7.072391 7.207151 40 H 6.800512 5.141267 4.625525 4.606921 4.781920 41 H 3.958452 3.814231 2.720998 3.861318 3.816825 42 H 5.527208 6.124726 5.433032 6.173280 6.065530 43 H 5.046049 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187177 2.822341 4.230729 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037633 4.212890 2.775799 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429534 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718940 1.401057 26 C 3.860923 6.241454 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558568 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982522 8.552614 12.926352 9.551940 30 C 5.866608 8.207756 7.960501 12.739921 9.094976 31 C 4.524247 6.845508 6.606871 11.496176 7.764935 32 H 6.725866 7.877741 6.987799 8.813973 7.070900 33 H 5.727964 7.630207 7.210911 11.262529 8.065105 34 H 2.456059 4.205525 3.190601 7.111630 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937507 37 H 4.826290 2.740804 2.728040 4.582951 2.161410 38 H 6.864647 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880386 4.631824 2.673887 3.406765 40 H 3.774271 4.029574 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049649 9.629616 13.945275 10.622946 43 H 6.510043 8.764534 8.659182 13.630700 9.868274 44 H 3.390482 5.145694 5.013298 9.889697 6.133424 45 H 2.544599 3.911657 3.527759 8.134141 4.477007 46 H 2.764363 4.799049 4.188167 8.566976 5.082375 47 H 2.690588 4.481877 4.391373 9.420244 5.574249 48 H 3.434104 5.704706 5.401274 10.236046 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038600 9.082120 9.040803 7.933328 6.720648 27 C 8.709890 9.620527 9.380321 8.159970 7.072474 28 C 10.092782 11.004229 10.740707 9.499040 8.435232 29 C 10.848351 11.859510 11.722819 10.536139 9.391050 30 C 10.325772 11.436398 11.462141 10.369935 9.136578 31 C 8.970665 10.104613 10.190678 9.150108 7.885571 32 H 7.840350 8.285848 8.018282 7.258162 6.753731 33 H 9.088080 10.046856 10.095837 9.184238 8.130620 34 H 5.124164 6.015102 5.859971 4.742186 3.554209 35 H 6.800228 8.070054 8.399887 7.542159 6.167024 36 H 2.929709 4.249392 5.271429 5.282835 4.286889 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265330 9.061311 8.689751 7.417605 6.431398 42 H 11.926124 12.926461 12.761288 11.554247 10.430783 43 H 11.052185 12.215065 12.324290 11.278346 10.012395 44 H 7.098560 8.256944 8.569981 7.791029 6.554298 45 H 5.418184 6.521676 6.823479 6.103185 4.910177 46 H 6.438662 7.423648 7.301246 6.143061 4.914291 47 H 6.771790 7.924893 8.077509 7.111237 5.801519 48 H 7.828308 8.929712 8.929465 7.816221 6.535086 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645096 6.483816 7.257123 7.265018 33 H 3.118534 3.594322 4.004604 4.031077 3.601442 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295127 8.312988 9.599297 10.021858 9.202087 37 H 8.338132 9.150185 10.519389 11.160746 10.513841 38 H 10.060630 10.644264 12.029931 12.855625 12.386486 39 H 8.159280 8.201725 9.487563 10.617626 10.592944 40 H 5.900339 6.136315 7.476990 8.482169 8.319594 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962244 4.031719 45 H 3.458956 4.487681 5.711455 6.130628 5.424677 46 H 3.320376 3.653668 4.738860 5.444906 5.226988 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663788 3.188633 3.929216 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937917 4.899516 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842287 8.677257 8.559004 5.246696 5.201355 37 H 9.136163 8.297872 9.273495 5.652422 6.812384 38 H 11.039084 9.039966 10.892940 7.038717 8.940027 39 H 9.449528 7.313893 9.450666 5.027419 8.081432 40 H 7.127299 6.394638 7.532528 2.767116 5.623236 41 H 3.368335 5.285889 4.134756 3.165038 4.518034 42 H 3.389608 8.044764 4.798040 6.928784 6.055453 43 H 2.134963 8.059010 4.132740 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544909 3.017900 46 H 4.248060 7.374730 6.209544 2.666756 3.061480 47 H 4.429977 8.567315 6.828813 3.905824 2.517678 48 H 3.069203 7.874699 5.717749 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310166 0.000000 38 H 4.711479 2.459584 0.000000 39 H 6.297338 4.956762 4.300709 0.000000 40 H 4.757461 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816710 10.106702 7.357348 5.450517 42 H 11.084968 12.244091 13.927741 11.594675 9.501882 43 H 9.709103 11.156549 13.133669 11.554021 9.237530 44 H 6.037528 7.109329 9.066292 8.305730 6.107535 45 H 4.817803 5.517107 7.341642 6.676267 4.594699 46 H 5.810673 6.875700 8.450145 6.369310 4.032639 47 H 5.372549 6.960235 8.855912 7.529329 5.142428 48 H 6.701205 8.108445 9.920199 8.081966 5.695514 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492819 6.401563 6.062543 4.763049 4.394182 47 H 4.895079 6.879769 5.990999 4.921321 4.816772 48 H 3.550841 5.138576 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436358355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= -0.000003 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000012 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1102 310. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000117 -0.000001134 -0.000000834 2 9 -0.000000077 -0.000000318 -0.000000237 3 9 0.000001034 0.000001382 0.000000600 4 8 0.000000260 0.000000375 0.000000162 5 7 -0.000000666 0.000000286 0.000000546 6 7 -0.000000849 0.000000429 0.000000758 7 7 -0.000000986 0.000000836 0.000001124 8 7 0.000000081 -0.000000379 -0.000000355 9 7 -0.000000260 0.000000117 0.000000179 10 6 -0.000001030 0.000000788 0.000001083 11 6 -0.000000838 0.000000532 0.000000802 12 6 -0.000000480 -0.000000091 0.000000175 13 6 0.000000093 0.000000057 -0.000000004 14 6 0.000000292 -0.000000355 -0.000000417 15 6 0.000000898 -0.000000207 -0.000000591 16 6 0.000000154 -0.000000587 -0.000000526 17 6 -0.000000260 -0.000001135 -0.000000755 18 6 -0.000000084 -0.000000669 -0.000000499 19 6 -0.000000065 -0.000000132 0.000000229 20 6 -0.000000138 -0.000000524 -0.000000331 21 6 -0.000000457 -0.000000730 -0.000000455 22 6 -0.000000563 -0.000000579 -0.000000218 23 6 -0.000000232 -0.000000169 -0.000000093 24 6 0.000000128 0.000000079 -0.000000115 25 6 0.000000073 -0.000000085 -0.000000156 26 6 0.000000305 0.000000298 0.000000107 27 6 0.000000592 0.000000744 0.000000300 28 6 0.000000748 0.000000967 0.000000387 29 6 0.000000674 0.000000748 0.000000282 30 6 0.000000397 0.000000311 0.000000053 31 6 0.000000233 0.000000100 -0.000000050 32 1 -0.000001148 0.000000985 0.000001317 33 1 -0.000000740 0.000000451 0.000000695 34 1 0.000000176 0.000000194 0.000000066 35 1 0.000000178 -0.000000589 -0.000000538 36 1 -0.000000384 -0.000001407 -0.000000927 37 1 -0.000000641 -0.000001099 -0.000000554 38 1 -0.000000685 -0.000000823 -0.000000282 39 1 0.000000343 0.000000378 0.000000174 40 1 0.000000368 0.000000108 -0.000000070 41 1 0.000000666 0.000000909 0.000000407 42 1 0.000000814 0.000000930 0.000000353 43 1 0.000000310 0.000000132 -0.000000040 44 1 -0.000000614 -0.000000289 0.000000066 45 1 -0.000000627 -0.000000267 0.000000091 46 1 0.000001034 0.000000012 -0.000000465 47 1 0.000001036 -0.000000506 -0.000000894 48 1 0.000001051 -0.000000075 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001407 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 0.000000212 RMS 0.000000028 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -1.32D-11 DEPred=-2.69D-11 R= 4.90D-01 Trust test= 4.90D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.61579655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 0.00000 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3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.517267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972147 6.683889 2 9 0 -2.022719 10.800281 2.799955 3 9 0 2.363366 9.401681 -0.057872 4 8 0 1.083670 8.433648 4.451401 5 7 0 1.115798 11.188037 5.100698 6 7 0 2.092482 10.915207 5.989033 7 7 0 2.736808 12.567196 4.584383 8 7 0 -0.483742 7.382289 6.488682 9 7 0 3.757606 4.217031 11.984183 10 6 0 3.038561 11.767003 5.638116 11 6 0 1.518603 12.169527 4.271783 12 6 0 -0.113290 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333688 4.370284 15 6 0 -1.349776 7.107163 3.450945 16 6 0 -1.467935 7.888965 5.800946 17 6 0 -2.181497 7.280205 8.044549 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977490 4.699675 11.271012 20 6 0 0.126035 6.446912 8.681543 21 6 0 -0.110901 6.377423 10.061344 22 6 0 0.818119 5.803931 10.912879 23 6 0 2.015367 5.291656 10.394971 24 6 0 2.267369 5.364751 9.019358 25 6 0 1.329193 5.937559 8.175647 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172049 9.309959 1.960960 28 6 0 1.278452 9.746386 0.649449 29 6 0 0.303700 10.525246 0.045850 30 6 0 -0.815978 10.874530 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979970 11.816140 6.168293 33 1 0 0.898764 12.558109 3.475570 34 1 0 0.937439 8.020063 5.322185 35 1 0 -2.212719 8.960728 4.132438 36 1 0 -2.731541 7.071934 8.950880 37 1 0 -1.022409 6.792090 10.479770 38 1 0 0.629000 5.756756 11.979934 39 1 0 3.195402 4.970017 8.619767 40 1 0 1.519383 5.989266 7.109466 41 1 0 1.954084 8.706430 2.404515 42 1 0 0.422943 10.848265 -0.982148 43 1 0 -1.610940 11.481365 0.373714 44 1 0 -0.936754 11.089832 4.817265 45 1 0 -0.268738 10.108205 6.135431 46 1 0 -0.459624 6.501012 3.633322 47 1 0 -2.235844 6.493271 3.632622 48 1 0 -1.352881 7.413207 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895323 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786256 0.000000 5 N 5.428725 3.910762 5.599852 2.830067 0.000000 6 N 5.889397 5.207523 6.239326 3.088713 1.348142 7 N 7.615160 5.381382 5.631206 4.453849 2.190054 8 N 2.554264 5.259071 7.418985 2.777166 4.355312 9 N 9.345455 12.692572 13.184673 9.037290 10.146745 10 C 7.175844 5.882709 6.204427 4.042419 2.078711 11 C 6.595882 4.072110 5.207736 3.765398 1.346356 12 C 4.081844 3.015544 5.818297 2.420415 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714443 3.809955 5.600360 2.946546 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318378 9.529200 4.990237 5.899962 18 C 2.541608 6.339322 8.787723 4.090026 5.314917 19 C 8.186564 11.574899 12.281271 8.002262 9.145355 20 C 3.981020 7.626404 9.492823 4.770565 6.023317 21 C 4.698409 8.714614 10.847427 6.093155 7.018177 22 C 6.072019 9.942504 11.648561 6.981162 7.928345 23 C 6.761970 10.214467 11.237229 6.787208 7.975328 24 C 6.292199 9.307567 9.934894 5.628988 7.112853 25 C 4.977259 7.986203 8.992246 4.490073 6.088380 26 C 5.254870 2.374472 3.622399 2.352800 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825727 3.615655 2.348484 4.938827 5.162391 30 C 6.908506 2.342898 3.605784 4.790581 4.731318 31 C 5.588268 1.354314 4.064524 3.680152 3.700752 32 H 7.951299 6.957725 6.870819 4.772581 3.120538 33 H 6.798849 3.475842 4.959164 4.242360 2.136643 34 H 4.129962 4.780563 5.734731 0.975039 3.180711 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449983 7.227508 10.608647 6.054371 6.824091 37 H 4.422725 8.720422 11.371690 6.593293 7.268472 38 H 6.770983 10.804664 12.696546 8.003205 8.778364 39 H 7.117950 9.751459 9.779230 5.816478 7.441261 40 H 4.918264 7.366426 7.982958 3.637329 5.587956 41 H 6.558435 4.511712 2.591184 2.240931 3.759056 42 H 8.859638 4.504206 2.590779 5.982507 6.131599 43 H 7.345499 2.553446 4.506269 5.759951 5.464935 44 H 4.159684 2.309264 6.124345 3.357273 2.074354 45 H 3.480426 3.831556 6.766399 2.732967 2.038050 46 H 4.210523 4.649890 5.477962 2.605012 5.157843 47 H 3.467502 4.391935 6.575053 3.931238 5.952275 48 H 4.608120 3.475542 4.880063 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400919 6.393869 0.000000 9 N 9.142211 11.203764 7.629444 0.000000 10 C 1.320517 1.357098 5.688216 9.888967 0.000000 11 C 2.202635 1.319046 5.642843 11.302054 2.083065 12 C 2.424727 3.598270 3.370557 10.047383 3.463700 13 C 3.299930 4.399372 2.972981 10.018961 4.284464 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913523 3.170734 10.356368 6.764268 16 C 4.676546 6.406694 1.303203 8.889420 5.947621 17 C 5.975389 8.007168 2.305106 7.757364 7.291864 18 C 5.188841 7.325042 1.377267 6.860369 6.489283 19 C 8.204595 10.327963 6.484383 1.161955 9.037720 20 C 5.575139 7.814136 2.460772 5.391484 6.785913 21 C 6.483063 8.741844 3.729971 4.830109 7.650597 22 C 7.210645 9.459015 4.874379 3.508066 8.265090 23 C 7.144407 9.338998 5.086785 2.591488 8.099673 24 C 6.326217 8.471398 4.247751 3.511161 7.281234 25 C 5.490070 7.670114 2.867025 4.833461 6.583573 26 C 4.052578 4.377409 4.430649 11.359819 4.677858 27 C 4.432763 4.465469 5.192093 11.536378 4.800251 28 C 5.526295 5.056430 6.541477 12.852866 5.662833 29 C 6.218780 5.539662 7.211680 13.937246 6.347823 30 C 5.954697 5.464537 6.689222 13.801453 6.255243 31 C 4.940240 4.905887 5.362568 12.578087 5.471465 32 H 2.099149 2.149024 6.299715 9.571859 1.081551 33 H 3.231344 2.146615 6.146485 12.253288 3.143435 34 H 3.187580 4.945553 1.946080 8.173042 4.307445 35 H 5.079536 6.140740 3.321554 10.945198 6.141514 36 H 6.842110 8.897585 3.348333 7.711058 8.143227 37 H 6.846119 9.068580 4.070292 5.634068 8.042565 38 H 8.040043 10.272250 5.833901 3.486968 9.063538 39 H 6.594124 8.614624 4.888423 3.493188 7.423871 40 H 5.084162 7.150338 2.517617 5.649188 6.152643 41 H 4.212674 4.502222 4.937284 10.732076 4.582508 42 H 7.168626 6.268570 8.285431 14.940515 7.177285 43 H 6.750383 6.149120 7.447539 14.710365 7.029465 44 H 3.252660 3.966345 4.092033 10.983493 4.115274 45 H 2.499608 4.181590 2.757106 9.226336 3.733251 46 H 5.616736 6.922447 2.988362 9.630081 6.632281 47 H 6.621223 7.907318 3.466597 10.528594 7.723575 48 H 6.082928 6.931982 4.178291 11.320455 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199303 4.781300 4.814824 3.912039 4.671499 18 C 6.650003 4.379664 4.270399 3.668768 4.344784 19 C 10.340031 8.969275 8.934654 8.918502 9.256062 20 C 7.357550 5.361035 5.284903 4.931625 5.474770 21 C 8.350016 6.404386 6.529780 6.143828 6.764962 22 C 9.225813 7.485373 7.597303 7.341604 7.879000 23 C 9.222001 7.678032 7.633459 7.540951 7.927153 24 C 8.330972 6.832308 6.601565 6.595641 6.864908 25 C 7.356185 5.632204 5.345050 5.233726 5.555867 26 C 3.298954 2.513350 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620879 3.664965 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694482 5.077069 4.349244 5.121834 5.100190 30 C 4.385027 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319623 2.641008 1.922198 2.495931 3.092940 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120537 5.739802 5.874169 4.948421 5.670961 37 H 8.597248 6.555439 6.819582 6.309408 7.043495 38 H 10.066311 8.347856 8.559958 8.273909 8.859052 39 H 8.576103 7.290332 6.944124 7.072396 7.207132 40 H 6.800593 5.141322 4.625560 4.606928 4.781898 41 H 3.958457 3.814230 2.720999 3.861319 3.816826 42 H 5.527205 6.124726 5.433032 6.173280 6.065533 43 H 5.046044 5.072062 4.696866 5.094051 5.354549 44 H 2.737164 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717028 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718941 1.401057 26 C 3.860923 6.241451 5.756232 10.303393 6.767302 27 C 4.871779 7.237142 6.558568 10.544733 7.379527 28 C 6.126220 8.528821 7.910997 11.881650 8.759516 29 C 6.573416 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207752 7.960499 12.739925 9.094976 31 C 4.524246 6.845503 6.606869 11.496180 7.764935 32 H 6.725869 7.877735 6.987805 8.814011 7.070915 33 H 5.727962 7.630193 7.210909 11.262549 8.065110 34 H 2.456058 4.205522 3.190600 7.111634 3.797166 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740811 2.728039 4.582953 2.161410 38 H 6.864644 5.070212 4.647975 2.671216 3.407150 39 H 6.181644 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029567 2.682800 4.594299 2.149949 41 H 4.890216 7.137726 6.282736 9.783466 6.917244 42 H 7.638275 10.049648 9.629614 13.945279 10.622946 43 H 6.510041 8.764530 8.659181 13.630705 9.868274 44 H 3.390476 5.145678 5.013292 9.889705 6.133422 45 H 2.544598 3.911644 3.527755 8.134149 4.477007 46 H 2.764362 4.799053 4.188163 8.566963 5.082367 47 H 2.690591 4.481888 4.391375 9.420236 5.574247 48 H 3.434104 5.704712 5.401273 10.236036 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038587 9.082110 9.040806 7.933344 6.720665 27 C 8.709877 9.620517 9.380324 8.159986 7.072490 28 C 10.092769 11.004219 10.740710 9.499056 8.435247 29 C 10.848339 11.859500 11.722822 10.536154 9.391065 30 C 10.325759 11.436389 11.462144 10.369950 9.136592 31 C 8.970652 10.104604 10.190681 9.150123 7.885586 32 H 7.840327 8.285834 8.018314 7.258237 6.753800 33 H 9.088054 10.046840 10.095853 9.184284 8.130663 34 H 5.124151 6.015093 5.859974 4.742203 3.554229 35 H 6.800224 8.070051 8.399888 7.542164 6.167029 36 H 2.929715 4.249394 5.271425 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265318 9.061301 8.689754 7.417622 6.431416 42 H 11.926112 12.926451 12.761291 11.554262 10.430798 43 H 11.052173 12.215055 12.324293 11.278360 10.012409 44 H 7.098535 8.256926 8.569986 7.791055 6.554324 45 H 5.418158 6.521659 6.823485 6.103214 4.910209 46 H 6.438661 7.423644 7.301233 6.143041 4.914271 47 H 6.771800 7.924899 8.077502 7.111217 5.801499 48 H 7.828307 8.929709 8.929456 7.816206 6.535073 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654288 5.645088 6.483805 7.257112 7.265009 33 H 3.118538 3.594330 4.004611 4.031081 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295123 8.312987 9.599296 10.021856 9.202084 37 H 8.338106 9.150160 10.519365 11.160721 10.513816 38 H 10.060612 10.644247 12.029914 12.855608 12.386470 39 H 8.159307 8.201753 9.487590 10.617652 10.592970 40 H 5.900371 6.136348 7.477020 8.482197 8.319621 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487680 5.711454 6.130628 5.424679 46 H 3.320381 3.653674 4.738867 5.444913 5.226993 47 H 4.006636 4.726724 5.642016 5.964146 5.410572 48 H 2.663787 3.188632 3.929215 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937924 4.899525 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842283 8.677249 8.558986 5.246693 5.201356 37 H 9.136137 8.297813 9.273440 5.652398 6.812375 38 H 11.039067 9.039928 10.892905 7.038702 8.940023 39 H 9.449554 7.314005 9.450738 5.027447 8.081440 40 H 7.127327 6.394745 7.532601 2.767160 5.623244 41 H 3.368335 5.285882 4.134766 3.165038 4.518034 42 H 3.389608 8.044752 4.798043 6.928784 6.055452 43 H 2.134963 8.059001 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544910 3.017905 46 H 4.248065 7.374731 6.209551 2.666750 3.061480 47 H 4.429976 8.567316 6.828814 3.905821 2.517677 48 H 3.069206 7.874694 5.717751 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310184 0.000000 38 H 4.711486 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214715 8.816686 10.106685 7.357378 5.450552 42 H 11.084966 12.244066 13.927724 11.594701 9.501909 43 H 9.709099 11.156524 13.133652 11.554045 9.237556 44 H 6.037511 7.109282 9.066262 8.305773 6.107583 45 H 4.817789 5.517057 7.341611 6.676313 4.594755 46 H 5.810678 6.875704 8.450144 6.369284 4.032608 47 H 5.372563 6.960256 8.855925 7.529299 5.142392 48 H 6.701213 8.108447 9.920199 8.081947 5.695494 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492824 6.401570 6.062549 4.763049 4.394181 47 H 4.895080 6.879769 5.990999 4.921320 4.816774 48 H 3.550838 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434857617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000016 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2870 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2565. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3310 3034. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 -0.000001173 -0.000000837 2 9 -0.000000050 -0.000000313 -0.000000223 3 9 0.000000999 0.000001384 0.000000622 4 8 0.000000269 0.000000408 0.000000214 5 7 -0.000000765 0.000000191 0.000000667 6 7 -0.000000918 0.000000548 0.000000731 7 7 -0.000001004 0.000000855 0.000001256 8 7 0.000000099 -0.000000370 -0.000000388 9 7 -0.000000259 0.000000056 0.000000231 10 6 -0.000000863 0.000000779 0.000001000 11 6 -0.000000815 0.000000487 0.000000680 12 6 -0.000000432 0.000000044 0.000000145 13 6 0.000000054 -0.000000102 0.000000009 14 6 0.000000370 -0.000000253 -0.000000434 15 6 0.000000818 -0.000000256 -0.000000611 16 6 0.000000097 -0.000000610 -0.000000491 17 6 -0.000000200 -0.000001112 -0.000000772 18 6 -0.000000095 -0.000000710 -0.000000438 19 6 -0.000000258 0.000000106 -0.000000044 20 6 -0.000000144 -0.000000500 -0.000000409 21 6 -0.000000409 -0.000000822 -0.000000351 22 6 -0.000000504 -0.000000617 -0.000000292 23 6 -0.000000142 -0.000000261 -0.000000038 24 6 0.000000107 0.000000074 0.000000075 25 6 0.000000151 -0.000000056 -0.000000111 26 6 0.000000307 0.000000320 0.000000026 27 6 0.000000561 0.000000740 0.000000341 28 6 0.000000822 0.000000956 0.000000314 29 6 0.000000674 0.000000740 0.000000291 30 6 0.000000360 0.000000321 0.000000103 31 6 0.000000211 0.000000092 -0.000000082 32 1 -0.000001153 0.000000979 0.000001324 33 1 -0.000000726 0.000000452 0.000000709 34 1 0.000000195 0.000000193 0.000000062 35 1 0.000000209 -0.000000566 -0.000000521 36 1 -0.000000416 -0.000001381 -0.000000925 37 1 -0.000000666 -0.000001137 -0.000000551 38 1 -0.000000712 -0.000000841 -0.000000334 39 1 0.000000314 0.000000432 0.000000168 40 1 0.000000393 0.000000121 -0.000000070 41 1 0.000000651 0.000000912 0.000000410 42 1 0.000000823 0.000000936 0.000000334 43 1 0.000000312 0.000000137 -0.000000040 44 1 -0.000000633 -0.000000307 0.000000086 45 1 -0.000000639 -0.000000309 0.000000059 46 1 0.000001054 0.000000019 -0.000000461 47 1 0.000001054 -0.000000504 -0.000000887 48 1 0.000001046 -0.000000081 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001384 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 0.000000127 RMS 0.000000032 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= 0.00D+00 DEPred=-9.52D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.58797645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 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0.00858 D84 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D102 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D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.451949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972134 6.683886 2 9 0 -2.022715 10.800294 2.799959 3 9 0 2.363351 9.401662 -0.057881 4 8 0 1.083665 8.433643 4.451397 5 7 0 1.115812 11.188028 5.100698 6 7 0 2.092490 10.915192 5.989038 7 7 0 2.736838 12.567167 4.584382 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757616 4.217059 11.984187 10 6 0 3.038580 11.766977 5.638119 11 6 0 1.518631 12.169509 4.271779 12 6 0 -0.113282 10.433299 5.104929 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349795 7.107173 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181505 7.280191 8.044545 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977500 4.699699 11.271014 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110928 6.377373 10.061339 22 6 0 0.818096 5.803889 10.912873 23 6 0 2.015373 5.291673 10.394973 24 6 0 2.267399 5.364819 9.019368 25 6 0 1.329219 5.937620 8.175656 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172040 9.309950 1.960954 28 6 0 1.278441 9.746375 0.649443 29 6 0 0.303693 10.525241 0.045847 30 6 0 -0.815980 10.874534 0.793109 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979987 11.816107 6.168300 33 1 0 0.898798 12.558093 3.475561 34 1 0 0.937434 8.020063 5.322183 35 1 0 -2.212722 8.960743 4.132446 36 1 0 -2.731551 7.071914 8.950873 37 1 0 -1.022459 6.791992 10.479761 38 1 0 0.628957 5.756672 11.979923 39 1 0 3.195454 4.970132 8.619782 40 1 0 1.519428 5.989366 7.109481 41 1 0 1.954072 8.706416 2.404507 42 1 0 0.422935 10.848260 -0.982152 43 1 0 -1.610940 11.481374 0.373717 44 1 0 -0.936741 11.089840 4.817263 45 1 0 -0.268734 10.108207 6.135430 46 1 0 -0.459643 6.501018 3.633317 47 1 0 -2.235863 6.493283 3.632629 48 1 0 -1.352907 7.413218 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643134 4.240033 4.786257 0.000000 5 N 5.428743 3.910765 5.599857 2.830064 0.000000 6 N 5.889410 5.207526 6.239340 3.088714 1.348142 7 N 7.615180 5.381389 5.631210 4.453840 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355303 9 N 9.345456 12.692567 13.184670 9.037285 10.146722 10 C 7.175859 5.882715 6.204439 4.042414 2.078711 11 C 6.595904 4.072117 5.207734 3.765389 1.346356 12 C 4.081864 3.015544 5.818299 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714430 3.809954 5.600357 2.946549 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248517 17 C 1.714132 6.318387 9.529201 4.990240 5.899976 18 C 2.541609 6.339326 8.787723 4.090028 5.314918 19 C 8.186566 11.574894 12.281267 8.002257 9.145332 20 C 3.981020 7.626405 9.492822 4.770564 6.023310 21 C 4.698408 8.714630 10.847442 6.093172 7.018208 22 C 6.072019 9.942517 11.648573 6.981175 7.928365 23 C 6.761972 10.214465 11.237227 6.787205 7.975309 24 C 6.292201 9.307550 9.934876 5.628966 7.112797 25 C 4.977262 7.986187 8.992228 4.490048 6.088324 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348484 4.938827 5.162397 30 C 6.908513 2.342898 3.605784 4.790582 4.731323 31 C 5.588276 1.354314 4.064524 3.680152 3.700756 32 H 7.951311 6.957731 6.870836 4.772578 3.120538 33 H 6.798874 3.475851 4.959152 4.242349 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180704 35 H 2.836821 2.279379 6.220426 3.353466 4.120370 36 H 2.449981 7.227517 10.608648 6.054375 6.824107 37 H 4.422724 8.720455 11.371719 6.593325 7.268538 38 H 6.770981 10.804685 12.696567 8.003226 8.778405 39 H 7.117953 9.751431 9.779197 5.816441 7.441175 40 H 4.918270 7.366395 7.982923 3.637278 5.587862 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131605 43 H 7.345506 2.553446 4.506269 5.759952 5.464941 44 H 4.159711 2.309262 6.124344 3.357273 2.074355 45 H 3.480445 3.831553 6.766401 2.732968 2.038050 46 H 4.210513 4.649887 5.477953 2.605013 5.157841 47 H 3.467480 4.391937 6.575051 3.931239 5.952275 48 H 4.608107 3.475539 4.880065 3.343436 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400906 6.393856 0.000000 9 N 9.142180 11.203724 7.629445 0.000000 10 C 1.320518 1.357098 5.688202 9.888926 0.000000 11 C 2.202635 1.319046 5.642833 11.302025 2.083065 12 C 2.424727 3.598270 3.370553 10.047372 3.463701 13 C 3.299932 4.399371 2.972979 10.018957 4.284465 14 C 4.596134 5.887069 2.477995 10.049376 5.713206 15 C 5.726451 6.913522 3.170741 10.356380 6.764268 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975398 8.007181 2.305106 7.757366 7.291873 18 C 5.188837 7.325040 1.377267 6.860369 6.489278 19 C 8.204565 10.327925 6.484383 1.161955 9.037680 20 C 5.575127 7.814123 2.460772 5.391485 6.785898 21 C 6.483093 8.741875 3.729975 4.830108 7.650627 22 C 7.210663 9.459033 4.874382 3.508066 8.265108 23 C 7.144381 9.338967 5.086785 2.591488 8.099640 24 C 6.326147 8.471322 4.247748 3.511162 7.281152 25 C 5.490001 7.670042 2.867020 4.833462 6.583496 26 C 4.052585 4.377412 4.430648 11.359815 4.677864 27 C 4.432774 4.465471 5.192092 11.536375 4.800259 28 C 5.526308 5.056435 6.541477 12.852863 5.662844 29 C 6.218791 5.539671 7.211679 13.937242 6.347836 30 C 5.954706 5.464547 6.689221 13.801449 6.255255 31 C 4.940247 4.905895 5.362568 12.578083 5.471474 32 H 2.099149 2.149025 6.299699 9.571809 1.081551 33 H 3.231344 2.146615 6.146478 12.253261 3.143435 34 H 3.187573 4.945540 1.946078 8.173039 4.307435 35 H 5.079533 6.140740 3.321553 10.945197 6.141512 36 H 6.842122 8.897603 3.348333 7.711063 8.143241 37 H 6.846187 9.068652 4.070301 5.634066 8.042637 38 H 8.040085 10.272295 5.833905 3.486967 9.063583 39 H 6.594019 8.614507 4.888417 3.493189 7.423747 40 H 5.084049 7.150223 2.517608 5.649188 6.152521 41 H 4.212685 4.502220 4.937282 10.732072 4.582514 42 H 7.168638 6.268580 8.285431 14.940511 7.177299 43 H 6.750391 6.149132 7.447539 14.710361 7.029476 44 H 3.252660 3.966347 4.092032 10.983484 4.115275 45 H 2.499606 4.181590 2.757099 9.226326 3.733250 46 H 5.616737 6.922440 2.988373 9.630098 6.632278 47 H 6.621222 7.907317 3.466602 10.528605 7.723573 48 H 6.082935 6.931984 4.178298 11.320468 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199319 4.781315 4.814830 3.912039 4.671491 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.340003 8.969265 8.934649 8.918503 9.256072 20 C 7.357542 5.361035 5.284903 4.931626 5.474775 21 C 8.350048 6.404415 6.529798 6.143834 6.764960 22 C 9.225833 7.485394 7.597316 7.341609 7.879001 23 C 9.221978 7.678024 7.633456 7.540952 7.927162 24 C 8.330909 6.832273 6.601545 6.595638 6.864925 25 C 7.356125 5.632167 5.345028 5.233723 5.555885 26 C 3.298954 2.513351 1.523504 2.534425 2.996705 27 C 3.692846 3.577505 2.531400 3.620878 3.664963 28 C 4.364698 4.718063 3.806380 4.768735 4.660626 29 C 4.694485 5.077069 4.349244 5.121834 5.100187 30 C 4.385033 4.390930 3.847890 4.419906 4.641343 31 C 3.694947 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613451 33 H 1.081274 2.862498 3.565363 4.867867 5.896551 34 H 4.319611 2.641006 1.922197 2.495932 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120557 5.739819 5.874175 4.948420 5.670951 37 H 8.597317 6.555496 6.819616 6.309420 7.043488 38 H 10.066354 8.347892 8.559979 8.273916 8.859049 39 H 8.576006 7.290275 6.944090 7.072390 7.207155 40 H 6.800494 5.141256 4.625518 4.606920 4.781925 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065530 43 H 5.046051 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037631 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756235 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982523 8.552615 12.926352 9.551940 30 C 5.866609 8.207757 7.960502 12.739921 9.094976 31 C 4.524248 6.845509 6.606872 11.496176 7.764936 32 H 6.725864 7.877741 6.987797 8.813963 7.070896 33 H 5.727965 7.630212 7.210912 11.262524 8.065105 34 H 2.456059 4.205525 3.190601 7.111629 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826292 2.740803 2.728041 4.582951 2.161411 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783462 6.917244 42 H 7.638276 10.049650 9.629616 13.945275 10.622947 43 H 6.510043 8.764536 8.659184 13.630701 9.868275 44 H 3.390483 5.145698 5.013301 9.889696 6.133425 45 H 2.544599 3.911661 3.527761 8.134140 4.477007 46 H 2.764363 4.799048 4.188167 8.566979 5.082376 47 H 2.690587 4.481873 4.391372 9.420246 5.574249 48 H 3.434104 5.704704 5.401274 10.236049 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038604 9.082123 9.040804 7.933325 6.720645 27 C 8.709893 9.620530 9.380321 8.159967 7.072470 28 C 10.092785 11.004232 10.740707 9.499037 8.435229 29 C 10.848354 11.859513 11.722819 10.536136 9.391047 30 C 10.325775 11.436401 11.462141 10.369933 9.136575 31 C 8.970669 10.104617 10.190678 9.150105 7.885568 32 H 7.840355 8.285850 8.018274 7.258144 6.753715 33 H 9.088086 10.046860 10.095834 9.184228 8.130610 34 H 5.124167 6.015105 5.859971 4.742182 3.554205 35 H 6.800229 8.070055 8.399888 7.542158 6.167023 36 H 2.929708 4.249392 5.271430 5.282837 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061313 8.689751 7.417602 6.431395 42 H 11.926128 12.926463 12.761288 11.554244 10.430781 43 H 11.052189 12.215068 12.324290 11.278344 10.012393 44 H 7.098566 8.256948 8.569980 7.791024 6.554293 45 H 5.418190 6.521681 6.823478 6.103179 4.910171 46 H 6.438661 7.423648 7.301248 6.143065 4.914295 47 H 6.771787 7.924891 8.077510 7.111241 5.801523 48 H 7.828308 8.929712 8.929467 7.816223 6.535089 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654295 5.645099 6.483820 7.257127 7.265022 33 H 3.118533 3.594319 4.004602 4.031077 3.601443 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338139 9.150191 10.519395 11.160752 10.513848 38 H 10.060634 10.644269 12.029935 12.855630 12.386491 39 H 8.159275 8.201720 9.487557 10.617621 10.592939 40 H 5.900333 6.136309 7.476984 8.482164 8.319588 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320376 3.653667 4.738859 5.444905 5.226987 47 H 4.006636 4.726723 5.642015 5.964145 5.410572 48 H 2.663788 3.188634 3.929216 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113091 4.158739 0.000000 34 H 4.433457 4.937914 4.899513 0.000000 35 H 2.823115 7.116702 4.801457 3.496261 0.000000 36 H 7.842289 8.677259 8.559009 5.246697 5.201355 37 H 9.136170 8.297884 9.273508 5.652428 6.812387 38 H 11.039089 9.039974 10.892948 7.038721 8.940029 39 H 9.449523 7.313866 9.450650 5.027413 8.081431 40 H 7.127294 6.394614 7.532512 2.767107 5.623234 41 H 3.368335 5.285892 4.134753 3.165038 4.518034 42 H 3.389608 8.044769 4.798040 6.928784 6.055453 43 H 2.134963 8.059014 4.132741 6.554556 4.565498 44 H 2.791908 5.150434 2.706499 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017898 46 H 4.248060 7.374729 6.209542 2.666757 3.061480 47 H 4.429977 8.567314 6.828813 3.905824 2.517679 48 H 3.069204 7.874701 5.717749 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310163 0.000000 38 H 4.711478 2.459583 0.000000 39 H 6.297341 4.956762 4.300709 0.000000 40 H 4.757464 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816716 10.106706 7.357342 5.450510 42 H 11.084969 12.244097 13.927746 11.594670 9.501877 43 H 9.709105 11.156556 13.133674 11.554016 9.237526 44 H 6.037533 7.109340 9.066300 8.305721 6.107525 45 H 4.817807 5.517118 7.341649 6.676258 4.594687 46 H 5.810671 6.875698 8.450144 6.369315 4.032646 47 H 5.372545 6.960229 8.855908 7.529335 5.142436 48 H 6.701203 8.108444 9.920199 8.081969 5.695518 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492817 6.401562 6.062543 4.763050 4.394182 47 H 4.895078 6.879769 5.991000 4.921322 4.816771 48 H 3.550841 5.138576 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435440388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000019 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2491 555. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1283 222. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 0.000000020 -0.000001141 -0.000000888 2 9 -0.000000035 -0.000000361 -0.000000247 3 9 0.000001072 0.000001374 0.000000573 4 8 0.000000284 0.000000343 0.000000056 5 7 -0.000000791 0.000000557 0.000000218 6 7 -0.000000601 0.000000186 0.000001018 7 7 -0.000001263 0.000000688 0.000000974 8 7 0.000000162 -0.000000415 -0.000000371 9 7 -0.000000153 0.000000110 0.000000224 10 6 -0.000001097 0.000000919 0.000001093 11 6 -0.000000572 0.000000705 0.000000854 12 6 -0.000000646 -0.000000316 0.000000148 13 6 0.000000127 0.000000249 -0.000000017 14 6 0.000000265 -0.000000438 -0.000000358 15 6 0.000000964 -0.000000191 -0.000000581 16 6 -0.000000077 -0.000000486 -0.000000653 17 6 -0.000000238 -0.000001103 -0.000000813 18 6 -0.000000167 -0.000000710 -0.000000281 19 6 -0.000000419 -0.000000038 0.000000023 20 6 -0.000000082 -0.000000522 -0.000000366 21 6 -0.000000444 -0.000000742 -0.000000441 22 6 -0.000000305 -0.000000671 -0.000000251 23 6 -0.000000182 -0.000000144 -0.000000098 24 6 0.000000065 0.000000072 0.000000042 25 6 0.000000163 -0.000000161 -0.000000051 26 6 0.000000303 0.000000295 0.000000156 27 6 0.000000607 0.000000748 0.000000271 28 6 0.000000677 0.000000972 0.000000471 29 6 0.000000670 0.000000760 0.000000265 30 6 0.000000436 0.000000294 0.000000025 31 6 0.000000202 0.000000113 0.000000044 32 1 -0.000001155 0.000000974 0.000001324 33 1 -0.000000711 0.000000386 0.000000783 34 1 0.000000165 0.000000181 0.000000123 35 1 0.000000169 -0.000000597 -0.000000541 36 1 -0.000000352 -0.000001427 -0.000000912 37 1 -0.000000675 -0.000001059 -0.000000559 38 1 -0.000000697 -0.000000797 -0.000000333 39 1 0.000000275 0.000000395 0.000000180 40 1 0.000000341 0.000000114 -0.000000117 41 1 0.000000680 0.000000907 0.000000403 42 1 0.000000808 0.000000924 0.000000368 43 1 0.000000315 0.000000125 -0.000000038 44 1 -0.000000576 -0.000000266 0.000000049 45 1 -0.000000610 -0.000000245 0.000000150 46 1 0.000001008 0.000000016 -0.000000481 47 1 0.000001018 -0.000000510 -0.000000889 48 1 0.000001053 -0.000000066 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000059 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -2.23D-11 DEPred=-1.45D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-7.01659426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07679 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09724 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 -0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11796 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 0.00001 0.00001 -3.11004 D5 1.22780 -0.00000 0.00000 0.00001 0.00001 1.22780 D6 -0.88148 0.00000 0.00000 0.00001 0.00001 -0.88147 D7 -2.97792 -0.00000 0.00000 0.00001 0.00001 -2.97791 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04571 D14 -1.58682 -0.00000 0.00000 0.00001 0.00001 -1.58681 D15 2.55026 -0.00000 0.00000 0.00001 0.00001 2.55027 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50695 -0.00000 0.00000 0.00001 0.00001 1.50696 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68142 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D30 0.89635 0.00000 0.00000 0.00001 0.00001 0.89636 D31 3.01551 0.00000 0.00000 0.00001 0.00001 3.01552 D32 -1.15456 0.00000 0.00000 0.00001 0.00001 -1.15455 D33 3.02986 -0.00000 0.00000 0.00001 0.00001 3.02987 D34 -1.13417 -0.00000 0.00000 0.00001 0.00001 -1.13416 D35 0.97895 0.00000 0.00000 0.00001 0.00001 0.97896 D36 -1.16443 0.00000 0.00000 0.00001 0.00001 -1.16442 D37 0.95473 0.00000 0.00000 0.00001 0.00001 0.95474 D38 3.06785 0.00000 0.00000 0.00001 0.00001 3.06786 D39 -1.04156 -0.00000 0.00000 0.00001 0.00001 -1.04155 D40 1.08682 0.00000 0.00000 0.00001 0.00001 1.08682 D41 -3.13242 -0.00000 0.00000 0.00001 0.00001 -3.13241 D42 3.12619 -0.00000 0.00000 0.00001 0.00001 3.12620 D43 -1.02862 0.00000 0.00000 0.00001 0.00001 -1.02862 D44 1.03533 -0.00000 0.00000 0.00001 0.00001 1.03534 D45 1.02089 -0.00000 0.00000 0.00001 0.00001 1.02090 D46 -3.13392 0.00000 0.00000 0.00001 0.00001 -3.13392 D47 -1.06997 -0.00000 0.00000 0.00001 0.00001 -1.06996 D48 -0.02019 -0.00000 0.00000 -0.00000 -0.00000 -0.02020 D49 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D50 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06222 D51 -1.06029 0.00000 0.00000 -0.00000 -0.00000 -1.06029 D52 -2.11725 -0.00000 0.00000 -0.00000 -0.00000 -2.11725 D53 1.04342 -0.00000 0.00000 -0.00000 -0.00000 1.04342 D54 1.00218 -0.00000 0.00000 0.00001 0.00001 1.00219 D55 3.09864 -0.00000 0.00000 0.00001 0.00001 3.09864 D56 -1.09101 -0.00000 0.00000 0.00001 0.00001 -1.09100 D57 -1.13589 0.00000 0.00000 0.00001 0.00001 -1.13588 D58 0.96057 0.00000 0.00000 0.00001 0.00001 0.96058 D59 3.05411 0.00000 0.00000 0.00001 0.00001 3.05412 D60 3.08133 -0.00000 0.00000 0.00001 0.00001 3.08133 D61 -1.10540 -0.00000 0.00000 0.00001 0.00001 -1.10540 D62 0.98814 -0.00000 0.00000 0.00001 0.00001 0.98815 D63 2.35880 -0.00000 0.00000 -0.00003 -0.00003 2.35876 D64 -0.80880 -0.00000 0.00000 -0.00002 -0.00002 -0.80882 D65 -1.77703 -0.00000 0.00000 -0.00004 -0.00004 -1.77706 D66 1.33857 -0.00000 0.00000 -0.00003 -0.00003 1.33854 D67 0.29798 -0.00000 0.00000 -0.00003 -0.00003 0.29795 D68 -2.86961 -0.00000 0.00000 -0.00002 -0.00002 -2.86963 D69 -0.01263 0.00000 0.00000 -0.00000 -0.00000 -0.01263 D70 -3.13739 0.00000 0.00000 0.00000 0.00000 -3.13738 D71 3.10206 -0.00000 0.00000 -0.00001 -0.00001 3.10205 D72 -0.02270 -0.00000 0.00000 -0.00000 -0.00000 -0.02270 D73 2.87208 -0.00000 0.00000 -0.00006 -0.00006 2.87201 D74 -0.27219 -0.00000 0.00000 -0.00006 -0.00006 -0.27225 D75 -0.28721 -0.00000 0.00000 -0.00006 -0.00006 -0.28728 D76 2.85171 -0.00000 0.00000 -0.00006 -0.00006 2.85164 D77 3.12732 -0.00000 0.00000 -0.00000 -0.00000 3.12732 D78 -0.03457 -0.00000 0.00000 -0.00001 -0.00001 -0.03457 D79 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D80 3.10967 -0.00000 0.00000 -0.00001 -0.00001 3.10967 D81 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D82 0.00395 -0.00000 0.00000 0.00000 0.00000 0.00395 D83 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D84 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D85 0.00627 -0.00000 0.00000 0.00000 0.00000 0.00627 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D90 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D93 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00526 0.00000 0.00000 -0.00000 -0.00000 -0.00526 D96 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D100 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.846062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961279 7.972159 6.683892 2 9 0 -2.022721 10.800272 2.799953 3 9 0 2.363376 9.401692 -0.057866 4 8 0 1.083675 8.433651 4.451403 5 7 0 1.115788 11.188045 5.100696 6 7 0 2.092479 10.915220 5.989025 7 7 0 2.736784 12.567220 4.584378 8 7 0 -0.483740 7.382282 6.488681 9 7 0 3.757595 4.217006 11.984180 10 6 0 3.038549 11.767026 5.638107 11 6 0 1.518582 12.169542 4.271783 12 6 0 -0.113293 10.433296 5.104932 13 6 0 -0.057442 9.194436 4.170708 14 6 0 -1.348425 8.333682 4.370283 15 6 0 -1.349762 7.107156 3.450946 16 6 0 -1.467931 7.888963 5.800946 17 6 0 -2.181491 7.280218 8.044553 18 6 0 -0.860936 7.037302 7.767577 19 6 0 2.977481 4.699654 11.271009 20 6 0 0.126037 6.446910 8.681544 21 6 0 -0.110886 6.377451 10.061349 22 6 0 0.818132 5.803954 10.912883 23 6 0 2.015362 5.291642 10.394969 24 6 0 2.267349 5.364705 9.019352 25 6 0 1.329176 5.937519 8.175642 26 6 0 0.054301 9.652226 2.721915 27 6 0 1.172055 9.309965 1.960964 28 6 0 1.278459 9.746392 0.649453 29 6 0 0.303705 10.525248 0.045853 30 6 0 -0.815976 10.874527 0.793109 31 6 0 -0.919920 10.436962 2.102815 32 1 0 3.979959 11.816170 6.168280 33 1 0 0.898736 12.558121 3.475573 34 1 0 0.937443 8.020064 5.322186 35 1 0 -2.212716 8.960718 4.132432 36 1 0 -2.731533 7.071952 8.950886 37 1 0 -1.022378 6.792149 10.479777 38 1 0 0.629025 5.756803 11.979941 39 1 0 3.195368 4.969943 8.619758 40 1 0 1.519354 5.989204 7.109458 41 1 0 1.954092 8.706439 2.404519 42 1 0 0.422948 10.848268 -0.982145 43 1 0 -1.610941 11.481359 0.373713 44 1 0 -0.936762 11.089825 4.817268 45 1 0 -0.268737 10.108203 6.135433 46 1 0 -0.459609 6.501008 3.633329 47 1 0 -2.235829 6.493262 3.632619 48 1 0 -1.352863 7.413199 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895313 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643127 4.240032 4.786256 0.000000 5 N 5.428712 3.910757 5.599847 2.830071 0.000000 6 N 5.889390 5.207519 6.239314 3.088713 1.348142 7 N 7.615147 5.381372 5.631201 4.453857 2.190053 8 N 2.554263 5.259071 7.418986 2.777169 4.355322 9 N 9.345453 12.692575 13.184676 9.037293 10.146768 10 C 7.175836 5.882702 6.204415 4.042423 2.078711 11 C 6.595866 4.072101 5.207737 3.765406 1.346356 12 C 4.081829 3.015545 5.818297 2.420416 1.442327 13 C 4.030176 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875935 2.435505 3.840994 15 C 3.714452 3.809956 5.600362 2.946544 5.045222 16 C 1.736837 4.217756 7.161909 2.937455 4.248518 17 C 1.714133 6.318371 9.529201 4.990235 5.899955 18 C 2.541608 6.339319 8.787724 4.090026 5.314919 19 C 8.186563 11.574902 12.281275 8.002266 9.145376 20 C 3.981019 7.626403 9.492824 4.770566 6.023325 21 C 4.698409 8.714604 10.847420 6.093145 7.018164 22 C 6.072019 9.942497 11.648555 6.981156 7.928339 23 C 6.761969 10.214469 11.237233 6.787211 7.975346 24 C 6.292197 9.307578 9.934907 5.629003 7.112893 25 C 4.977257 7.986214 8.992259 4.490089 6.088420 26 C 5.254865 2.374472 3.622399 2.352800 3.023921 27 C 6.417182 3.623743 2.345918 2.641596 3.658999 28 C 7.585363 4.078369 1.340210 4.026916 4.681707 29 C 7.825723 3.615655 2.348484 4.938826 5.162385 30 C 6.908501 2.342898 3.605784 4.790581 4.731312 31 C 5.588261 1.354314 4.064524 3.680151 3.700746 32 H 7.951293 6.957718 6.870804 4.772585 3.120538 33 H 6.798828 3.475831 4.959173 4.242369 2.136643 34 H 4.129960 4.780563 5.734731 0.975039 3.180719 35 H 2.836819 2.279376 6.220424 3.353466 4.120371 36 H 2.449983 7.227500 10.608647 6.054369 6.824080 37 H 4.422726 8.720403 11.371674 6.593275 7.268437 38 H 6.770984 10.804652 12.696534 8.003193 8.778345 39 H 7.117948 9.751477 9.779252 5.816502 7.441320 40 H 4.918261 7.366444 7.982981 3.637361 5.588018 41 H 6.558435 4.511712 2.591184 2.240931 3.759055 42 H 8.859634 4.504206 2.590779 5.982507 6.131593 43 H 7.345492 2.553446 4.506269 5.759951 5.464929 44 H 4.159662 2.309265 6.124348 3.357273 2.074354 45 H 3.480413 3.831559 6.766397 2.732965 2.038051 46 H 4.210531 4.649893 5.477968 2.605011 5.157845 47 H 3.467518 4.391934 6.575054 3.931238 5.952276 48 H 4.608129 3.475546 4.880062 3.343424 5.256156 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400933 6.393882 0.000000 9 N 9.142241 11.203803 7.629443 0.000000 10 C 1.320518 1.357098 5.688231 9.889008 0.000000 11 C 2.202635 1.319045 5.642852 11.302083 2.083065 12 C 2.424727 3.598270 3.370560 10.047393 3.463701 13 C 3.299929 4.399374 2.972983 10.018965 4.284464 14 C 4.596138 5.887071 2.477994 10.049373 5.713210 15 C 5.726449 6.913525 3.170729 10.356358 6.764269 16 C 4.676551 6.406696 1.303203 8.889420 5.947626 17 C 5.975387 8.007161 2.305106 7.757362 7.291862 18 C 5.188849 7.325049 1.377267 6.860368 6.489293 19 C 8.204624 10.327999 6.484382 1.161955 9.037758 20 C 5.575155 7.814152 2.460772 5.391484 6.785932 21 C 6.483053 8.741834 3.729968 4.830108 7.650590 22 C 7.210643 9.459015 4.874377 3.508066 8.265092 23 C 7.144433 9.339028 5.086784 2.591488 8.099707 24 C 6.326269 8.471457 4.247753 3.511161 7.281297 25 C 5.490121 7.670167 2.867027 4.833461 6.583631 26 C 4.052571 4.377405 4.430650 11.359823 4.677852 27 C 4.432754 4.465467 5.192094 11.536382 4.800243 28 C 5.526284 5.056423 6.541478 12.852870 5.662821 29 C 6.218769 5.539651 7.211680 13.937250 6.347810 30 C 5.954688 5.464525 6.689222 13.801457 6.255232 31 C 4.940233 4.905878 5.362568 12.578091 5.471456 32 H 2.099149 2.149024 6.299733 9.571909 1.081551 33 H 3.231344 2.146615 6.146492 12.253313 3.143435 34 H 3.187587 4.945565 1.946082 8.173045 4.307456 35 H 5.079539 6.140738 3.321555 10.945198 6.141515 36 H 6.842106 8.897576 3.348333 7.711055 8.143223 37 H 6.846087 9.068543 4.070287 5.634069 8.042531 38 H 8.040027 10.272233 5.833898 3.486968 9.063523 39 H 6.594197 8.614708 4.888425 3.493186 7.423960 40 H 5.084239 7.150417 2.517621 5.649187 6.152728 41 H 4.212665 4.502224 4.937286 10.732079 4.582503 42 H 7.168614 6.268558 8.285432 14.940519 7.177271 43 H 6.750375 6.149106 7.447539 14.710368 7.029452 44 H 3.252661 3.966343 4.092032 10.983500 4.115274 45 H 2.499610 4.181589 2.757110 9.226342 3.733251 46 H 5.616737 6.922453 2.988354 9.630067 6.632285 47 H 6.621225 7.907319 3.466593 10.528582 7.723577 48 H 6.082924 6.931980 4.178286 11.320443 6.979493 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368281 1.552632 0.000000 14 C 4.789911 2.544334 1.564406 0.000000 15 C 5.876131 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965318 2.520201 1.502948 2.479452 17 C 7.199293 4.781288 4.814820 3.912039 4.671504 18 C 6.650005 4.379660 4.270398 3.668767 4.344782 19 C 10.340057 8.969284 8.934657 8.918500 9.256052 20 C 7.357560 5.361036 5.284903 4.931624 5.474766 21 C 8.350003 6.404370 6.529771 6.143824 6.764962 22 C 9.225809 7.485363 7.597296 7.341601 7.878997 23 C 9.222023 7.678039 7.633462 7.540949 7.927144 24 C 8.331018 6.832332 6.601579 6.595642 6.864895 25 C 7.356228 5.632228 5.345065 5.233728 5.555855 26 C 3.298952 2.513350 1.523503 2.534426 2.996708 27 C 3.692851 3.577503 2.531399 3.620879 3.664966 28 C 4.364697 4.718061 3.806379 4.768736 4.660630 29 C 4.694477 5.077068 4.349244 5.121834 5.100192 30 C 4.385019 4.390930 3.847890 4.419906 4.641347 31 C 3.694935 3.108595 2.562015 3.122309 3.617987 32 H 3.127292 4.449468 5.211947 6.614544 7.613452 33 H 1.081274 2.862498 3.565370 4.867866 5.896555 34 H 4.319634 2.641010 1.922198 2.495930 3.092935 35 H 4.923266 2.742593 2.168247 1.093959 2.155181 36 H 8.120524 5.739789 5.874164 4.948422 5.670967 37 H 8.597210 6.555406 6.819563 6.309402 7.043499 38 H 10.066292 8.347836 8.559946 8.273905 8.859052 39 H 8.576171 7.290368 6.944145 7.072399 7.207115 40 H 6.800660 5.141364 4.625587 4.606931 4.781878 41 H 3.958462 3.814229 2.720999 3.861320 3.816827 42 H 5.527199 6.124725 5.433032 6.173280 6.065535 43 H 5.046033 5.072062 4.696866 5.094051 5.354552 44 H 2.737163 1.091734 2.187177 2.822337 4.230727 45 H 3.304061 1.091687 2.177099 2.725877 4.169097 46 H 6.037644 4.212890 2.775802 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238381 2.824817 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609412 5.698428 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719881 3.028178 2.501873 3.717027 1.401720 22 C 5.975387 4.405043 3.772713 2.451637 2.423069 23 C 6.323327 5.205042 4.268912 1.429535 2.800004 24 C 5.539164 4.940810 3.761740 2.452864 2.422911 25 C 4.155855 3.760959 2.484478 3.718940 1.401057 26 C 3.860922 6.241448 5.756231 10.303396 6.767302 27 C 4.871780 7.237141 6.558568 10.544737 7.379528 28 C 6.126220 8.528820 7.910997 11.881654 8.759517 29 C 6.573415 8.982518 8.552612 12.926359 9.551940 30 C 5.866606 8.207748 7.960497 12.739928 9.094976 31 C 4.524244 6.845498 6.606867 11.496183 7.764935 32 H 6.725876 7.877737 6.987818 8.814057 7.070939 33 H 5.727958 7.630179 7.210907 11.262571 8.065116 34 H 2.456059 4.205521 3.190600 7.111637 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213719 6.603303 2.937504 37 H 4.826281 2.740816 2.728038 4.582953 2.161409 38 H 6.864642 5.070214 4.647975 2.671216 3.407150 39 H 6.181645 5.880378 4.631824 2.673886 3.406765 40 H 3.774277 4.029563 2.682799 4.594299 2.149949 41 H 4.890217 7.137726 6.282737 9.783470 6.917246 42 H 7.638274 10.049645 9.629614 13.945282 10.622947 43 H 6.510039 8.764525 8.659178 13.630708 9.868273 44 H 3.390469 5.145661 5.013284 9.889710 6.133419 45 H 2.544598 3.911633 3.527751 8.134155 4.477007 46 H 2.764362 4.799057 4.188160 8.566950 5.082360 47 H 2.690593 4.481899 4.391377 9.420225 5.574244 48 H 3.434104 5.704717 5.401271 10.236026 6.523398 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038578 9.082103 9.040809 7.933356 6.720677 27 C 8.709869 9.620511 9.380327 8.160000 7.072504 28 C 10.092761 11.004213 10.740713 9.499068 8.435260 29 C 10.848330 11.859494 11.722824 10.536166 9.391077 30 C 10.325750 11.436382 11.462146 10.369962 9.136603 31 C 8.970642 10.104597 10.190683 9.150134 7.885598 32 H 7.840323 8.285840 8.018355 7.258309 6.753865 33 H 9.088039 10.046832 10.095871 9.184324 8.130701 34 H 5.124142 6.015087 5.859977 4.742217 3.554245 35 H 6.800221 8.070050 8.399889 7.542167 6.167032 36 H 2.929719 4.249396 5.271422 5.282821 4.286876 37 H 1.085300 2.133445 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265310 9.061295 8.689757 7.417636 6.431430 42 H 11.926103 12.926444 12.761294 11.554273 10.430809 43 H 11.052164 12.215049 12.324295 11.278371 10.012420 44 H 7.098516 8.256913 8.569989 7.791074 6.554343 45 H 5.418140 6.521646 6.823490 6.103236 4.910233 46 H 6.438658 7.423639 7.301221 6.143023 4.914253 47 H 6.771807 7.924902 8.077493 7.111199 5.801481 48 H 7.828305 8.929705 8.929447 7.816193 6.535060 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654281 5.645078 6.483791 7.257096 7.264995 33 H 3.118540 3.594338 4.004617 4.031081 3.601435 34 H 3.194574 3.607867 4.993089 5.875139 5.633380 35 H 2.758099 4.036574 4.993669 5.047797 4.094463 36 H 7.295120 8.312985 9.599294 10.021853 9.202079 37 H 8.338088 9.150143 10.519348 11.160703 10.513798 38 H 10.060600 10.644235 12.029902 12.855596 12.386458 39 H 8.159328 8.201775 9.487611 10.617673 10.592989 40 H 5.900395 6.136373 7.477043 8.482218 8.319641 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084131 2.164983 43 H 3.410690 3.870321 3.381533 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962248 4.031724 45 H 3.458956 4.487679 5.711453 6.130628 5.424680 46 H 3.320385 3.653680 4.738873 5.444919 5.226999 47 H 4.006636 4.726725 5.642017 5.964146 5.410572 48 H 2.663787 3.188630 3.929215 4.240289 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.514525 0.000000 33 H 3.113083 4.158738 0.000000 34 H 4.433457 4.937935 4.899535 0.000000 35 H 2.823113 7.116707 4.801448 3.496262 0.000000 36 H 7.842277 8.677248 8.558969 5.246691 5.201356 37 H 9.136118 8.297781 9.273402 5.652382 6.812370 38 H 11.039055 9.039917 10.892885 7.038691 8.940020 39 H 9.449573 7.314106 9.450799 5.027469 8.081445 40 H 7.127348 6.394837 7.532660 2.767193 5.623249 41 H 3.368335 5.285874 4.134778 3.165038 4.518034 42 H 3.389608 8.044734 4.798043 6.928783 6.055450 43 H 2.134963 8.058987 4.132726 6.554556 4.565494 44 H 2.791911 5.150434 2.706491 3.631945 2.574908 45 H 4.098064 4.579263 3.799993 2.544910 3.017912 46 H 4.248070 7.374734 6.209558 2.666744 3.061481 47 H 4.429976 8.567320 6.828812 3.905819 2.517675 48 H 3.069208 7.874690 5.717752 3.760562 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310197 0.000000 38 H 4.711490 2.459586 0.000000 39 H 6.297321 4.956762 4.300709 0.000000 40 H 4.757441 4.296996 4.956642 2.475665 0.000000 41 H 8.214715 8.816670 10.106674 7.357401 5.450579 42 H 11.084964 12.244049 13.927712 11.594721 9.501930 43 H 9.709093 11.156506 13.133640 11.554064 9.237574 44 H 6.037492 7.109245 9.066240 8.305804 6.107617 45 H 4.817776 5.517021 7.341589 6.676347 4.594796 46 H 5.810683 6.875706 8.450142 6.369261 4.032582 47 H 5.372576 6.960271 8.855933 7.529273 5.142362 48 H 6.701219 8.108449 9.920197 8.081930 5.695477 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961573 4.511429 0.000000 45 H 4.563511 7.189301 6.073260 1.774091 0.000000 46 H 3.492829 6.401577 6.062554 4.763049 4.394180 47 H 4.895081 6.879769 5.990999 4.921317 4.816777 48 H 3.550835 5.138580 4.553031 4.418676 4.730499 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312748 0.0724248 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433624715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000027 0.000019 -0.000025 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3135 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000234 -0.000001207 -0.000000771 2 9 -0.000000104 -0.000000274 -0.000000197 3 9 0.000000951 0.000001392 0.000000655 4 8 0.000000285 0.000000422 0.000000295 5 7 -0.000000785 -0.000000118 0.000000954 6 7 -0.000001102 0.000000806 0.000000517 7 7 -0.000000693 0.000000938 0.000001445 8 7 0.000000122 -0.000000338 -0.000000477 9 7 -0.000000358 0.000000065 0.000000191 10 6 -0.000000801 0.000000721 0.000000932 11 6 -0.000000974 0.000000343 0.000000683 12 6 -0.000000272 0.000000216 0.000000142 13 6 0.000000004 -0.000000256 0.000000038 14 6 0.000000425 -0.000000176 -0.000000482 15 6 0.000000750 -0.000000274 -0.000000618 16 6 0.000000220 -0.000000701 -0.000000319 17 6 -0.000000290 -0.000001091 -0.000000752 18 6 -0.000000106 -0.000000666 -0.000000606 19 6 -0.000000169 0.000000164 -0.000000071 20 6 -0.000000183 -0.000000495 -0.000000380 21 6 -0.000000424 -0.000000863 -0.000000207 22 6 -0.000000551 -0.000000610 -0.000000335 23 6 -0.000000094 -0.000000343 0.000000080 24 6 0.000000160 0.000000046 0.000000167 25 6 0.000000197 -0.000000007 -0.000000247 26 6 0.000000298 0.000000312 -0.000000006 27 6 0.000000560 0.000000727 0.000000362 28 6 0.000000890 0.000000959 0.000000221 29 6 0.000000679 0.000000720 0.000000309 30 6 0.000000336 0.000000336 0.000000113 31 6 0.000000247 0.000000090 -0.000000171 32 1 -0.000001164 0.000000980 0.000001315 33 1 -0.000000799 0.000000530 0.000000586 34 1 0.000000198 0.000000207 0.000000030 35 1 0.000000217 -0.000000540 -0.000000521 36 1 -0.000000436 -0.000001356 -0.000000940 37 1 -0.000000647 -0.000001172 -0.000000572 38 1 -0.000000728 -0.000000850 -0.000000353 39 1 0.000000333 0.000000450 0.000000140 40 1 0.000000400 0.000000131 -0.000000053 41 1 0.000000638 0.000000914 0.000000417 42 1 0.000000827 0.000000940 0.000000326 43 1 0.000000306 0.000000146 -0.000000042 44 1 -0.000000672 -0.000000308 0.000000099 45 1 -0.000000646 -0.000000341 -0.000000004 46 1 0.000001079 0.000000021 -0.000000450 47 1 0.000001068 -0.000000505 -0.000000885 48 1 0.000001040 -0.000000087 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000595 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 0.000000077 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= 2.27D-12 DEPred=-3.85D-11 R=-5.91D-02 Trust test=-5.91D-02 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.27940650D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42268 0.57732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 0.00000 -0.00000 2.04629 R47 2.61923 0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 0.00000 -0.00000 1.56385 A2 1.86224 0.00000 -0.00000 0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 -0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 -0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 0.00000 1.86941 A24 1.90983 0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 0.00000 1.91248 A26 1.92535 -0.00000 -0.00000 0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 -0.00000 -0.00000 1.91143 A31 1.90451 0.00000 -0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A41 2.16197 -0.00000 0.00000 -0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 -0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 -0.00000 0.00000 2.09732 A53 2.07679 -0.00000 -0.00000 0.00000 -0.00000 2.07678 A54 2.09132 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 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.754637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972145 6.683888 2 9 0 -2.022717 10.800284 2.799957 3 9 0 2.363362 9.401675 -0.057875 4 8 0 1.083669 8.433647 4.451400 5 7 0 1.115801 11.188035 5.100697 6 7 0 2.092484 10.915204 5.989033 7 7 0 2.736815 12.567189 4.584381 8 7 0 -0.483743 7.382292 6.488684 9 7 0 3.757608 4.217037 11.984184 10 6 0 3.038566 11.766997 5.638115 11 6 0 1.518611 12.169522 4.271781 12 6 0 -0.113287 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348431 8.333690 4.370285 15 6 0 -1.349781 7.107166 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181499 7.280203 8.044549 18 6 0 -0.860941 7.037300 7.767577 19 6 0 2.977492 4.699680 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110910 6.377407 10.061343 22 6 0 0.818112 5.803917 10.912877 23 6 0 2.015369 5.291660 10.394971 24 6 0 2.267378 5.364771 9.019361 25 6 0 1.329201 5.937577 8.175650 26 6 0 0.054296 9.652225 2.721912 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278449 9.746382 0.649447 29 6 0 0.303698 10.525244 0.045850 30 6 0 -0.815978 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979974 11.816134 6.168293 33 1 0 0.898773 12.558104 3.475566 34 1 0 0.937438 8.020063 5.322185 35 1 0 -2.212720 8.960732 4.132440 36 1 0 -2.731544 7.071931 8.950879 37 1 0 -1.022424 6.792059 10.479768 38 1 0 0.628986 5.756728 11.979930 39 1 0 3.195417 4.970052 8.619771 40 1 0 1.519396 5.989297 7.109471 41 1 0 1.954080 8.706425 2.404513 42 1 0 0.422941 10.848263 -0.982149 43 1 0 -1.610940 11.481367 0.373715 44 1 0 -0.936750 11.089834 4.817265 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459629 6.501014 3.633322 47 1 0 -2.235849 6.493274 3.632625 48 1 0 -1.352888 7.413210 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895326 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786256 0.000000 5 N 5.428729 3.910762 5.599853 2.830066 0.000000 6 N 5.889401 5.207524 6.239330 3.088714 1.348142 7 N 7.615166 5.381382 5.631207 4.453847 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355311 9 N 9.345455 12.692570 13.184672 9.037288 10.146741 10 C 7.175849 5.882710 6.204430 4.042418 2.078711 11 C 6.595888 4.072110 5.207735 3.765396 1.346356 12 C 4.081849 3.015544 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714439 3.809955 5.600359 2.946547 5.045223 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318380 9.529201 4.990238 5.899966 18 C 2.541608 6.339324 8.787723 4.090027 5.314918 19 C 8.186564 11.574897 12.281269 8.002261 9.145350 20 C 3.981020 7.626404 9.492823 4.770565 6.023316 21 C 4.698409 8.714619 10.847432 6.093160 7.018189 22 C 6.072019 9.942509 11.648565 6.981167 7.928353 23 C 6.761971 10.214467 11.237229 6.787207 7.975324 24 C 6.292200 9.307562 9.934889 5.628981 7.112837 25 C 4.977260 7.986198 8.992241 4.490065 6.088365 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825728 3.615655 2.348484 4.938827 5.162392 30 C 6.908508 2.342898 3.605784 4.790581 4.731319 31 C 5.588270 1.354314 4.064524 3.680152 3.700752 32 H 7.951303 6.957726 6.870824 4.772581 3.120538 33 H 6.798855 3.475843 4.959161 4.242357 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227510 10.608648 6.054372 6.824095 37 H 4.422725 8.720433 11.371700 6.593304 7.268494 38 H 6.770982 10.804671 12.696553 8.003212 8.778379 39 H 7.117951 9.751450 9.779220 5.816467 7.441236 40 H 4.918266 7.366416 7.982947 3.637313 5.587928 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345500 2.553446 4.506269 5.759951 5.464936 44 H 4.159690 2.309263 6.124345 3.357273 2.074354 45 H 3.480431 3.831555 6.766399 2.732967 2.038050 46 H 4.210521 4.649890 5.477959 2.605012 5.157843 47 H 3.467496 4.391936 6.575053 3.931239 5.952275 48 H 4.608117 3.475542 4.880064 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393866 0.000000 9 N 9.142205 11.203756 7.629444 0.000000 10 C 1.320518 1.357098 5.688214 9.888959 0.000000 11 C 2.202635 1.319045 5.642841 11.302048 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463701 13 C 3.299931 4.399372 2.972981 10.018960 4.284465 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913523 3.170736 10.356371 6.764269 16 C 4.676546 6.406694 1.303203 8.889420 5.947621 17 C 5.975392 8.007172 2.305106 7.757364 7.291868 18 C 5.188842 7.325043 1.377267 6.860368 6.489284 19 C 8.204589 10.327955 6.484382 1.161955 9.037712 20 C 5.575138 7.814134 2.460772 5.391484 6.785912 21 C 6.483075 8.741856 3.729972 4.830108 7.650610 22 C 7.210654 9.459024 4.874380 3.508066 8.265099 23 C 7.144402 9.338992 5.086785 2.591488 8.099667 24 C 6.326198 8.471378 4.247750 3.511161 7.281213 25 C 5.490052 7.670094 2.867023 4.833461 6.583552 26 C 4.052580 4.377409 4.430649 11.359818 4.677859 27 C 4.432766 4.465469 5.192093 11.536377 4.800253 28 C 5.526299 5.056430 6.541477 12.852865 5.662835 29 C 6.218783 5.539663 7.211680 13.937245 6.347825 30 C 5.954699 5.464539 6.689222 13.801452 6.255245 31 C 4.940242 4.905888 5.362568 12.578086 5.471467 32 H 2.099149 2.149025 6.299713 9.571850 1.081551 33 H 3.231344 2.146615 6.146484 12.253282 3.143435 34 H 3.187579 4.945550 1.946080 8.173041 4.307444 35 H 5.079536 6.140739 3.321554 10.945197 6.141513 36 H 6.842114 8.897590 3.348333 7.711060 8.143232 37 H 6.846143 9.068605 4.070295 5.634067 8.042590 38 H 8.040059 10.272267 5.833902 3.486967 9.063556 39 H 6.594095 8.614591 4.888421 3.493188 7.423836 40 H 5.084130 7.150305 2.517614 5.649187 6.152609 41 H 4.212677 4.502221 4.937283 10.732074 4.582510 42 H 7.168629 6.268571 8.285431 14.940514 7.177288 43 H 6.750385 6.149122 7.447539 14.710364 7.029467 44 H 3.252660 3.966346 4.092032 10.983490 4.115275 45 H 2.499608 4.181590 2.757104 9.226333 3.733251 46 H 5.616737 6.922446 2.988365 9.630085 6.632281 47 H 6.621223 7.907318 3.466598 10.528595 7.723575 48 H 6.082931 6.931983 4.178292 11.320457 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520203 1.502948 2.479452 17 C 7.199308 4.781304 4.814826 3.912039 4.671497 18 C 6.650004 4.379666 4.270400 3.668768 4.344784 19 C 10.340025 8.969272 8.934652 8.918501 9.256063 20 C 7.357549 5.361035 5.284903 4.931625 5.474771 21 C 8.350028 6.404396 6.529786 6.143830 6.764961 22 C 9.225822 7.485380 7.597307 7.341605 7.878999 23 C 9.221996 7.678030 7.633458 7.540951 7.927154 24 C 8.330955 6.832298 6.601559 6.595639 6.864912 25 C 7.356168 5.632193 5.345044 5.233725 5.555872 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694482 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211948 6.614541 7.613452 33 H 1.081274 2.862498 3.565366 4.867866 5.896553 34 H 4.319620 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168246 1.093959 2.155181 36 H 8.120542 5.739806 5.874170 4.948421 5.670958 37 H 8.597271 6.555458 6.819593 6.309412 7.043493 38 H 10.066327 8.347868 8.559965 8.273912 8.859051 39 H 8.576076 7.290315 6.944113 7.072394 7.207138 40 H 6.800564 5.141302 4.625547 4.606925 4.781905 41 H 3.958455 3.814230 2.720998 3.861318 3.816825 42 H 5.527205 6.124726 5.433032 6.173280 6.065533 43 H 5.046044 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501874 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429534 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552614 12.926354 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524246 6.845505 6.606870 11.496178 7.764935 32 H 6.725869 7.877738 6.987805 8.814001 7.070913 33 H 5.727962 7.630198 7.210910 11.262543 8.065109 34 H 2.456059 4.205523 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864646 5.070211 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783465 6.917244 42 H 7.638275 10.049648 9.629615 13.945277 10.622947 43 H 6.510042 8.764532 8.659182 13.630703 9.868274 44 H 3.390477 5.145683 5.013294 9.889702 6.133423 45 H 2.544598 3.911648 3.527756 8.134146 4.477007 46 H 2.764363 4.799052 4.188164 8.566966 5.082369 47 H 2.690590 4.481884 4.391374 9.420237 5.574247 48 H 3.434104 5.704709 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038593 9.082114 9.040806 7.933338 6.720658 27 C 8.709883 9.620521 9.380323 8.159981 7.072484 28 C 10.092774 11.004224 10.740709 9.499050 8.435242 29 C 10.848344 11.859504 11.722821 10.536148 9.391060 30 C 10.325764 11.436393 11.462143 10.369945 9.136587 31 C 8.970657 10.104608 10.190680 9.150117 7.885581 32 H 7.840339 8.285844 8.018306 7.258213 6.753777 33 H 9.088066 10.046848 10.095849 9.184268 8.130648 34 H 5.124156 6.015097 5.859973 4.742197 3.554222 35 H 6.800226 8.070053 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271427 5.282830 4.286885 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061305 8.689753 7.417616 6.431409 42 H 11.926117 12.926455 12.761290 11.554256 10.430793 43 H 11.052178 12.215060 12.324292 11.278355 10.012404 44 H 7.098545 8.256933 8.569984 7.791046 6.554314 45 H 5.418169 6.521666 6.823483 6.103204 4.910197 46 H 6.438660 7.423644 7.301236 6.143047 4.914277 47 H 6.771795 7.924895 8.077503 7.111223 5.801505 48 H 7.828307 8.929709 8.929459 7.816210 6.535077 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645091 6.483809 7.257115 7.265011 33 H 3.118536 3.594327 4.004608 4.031078 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312987 9.599297 10.021857 9.202085 37 H 8.338117 9.150171 10.519375 11.160731 10.513827 38 H 10.060620 10.644254 12.029921 12.855615 12.386477 39 H 8.159297 8.201743 9.487579 10.617642 10.592960 40 H 5.900359 6.136336 7.477009 8.482187 8.319610 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320380 3.653672 4.738865 5.444911 5.226992 47 H 4.006636 4.726724 5.642016 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937923 4.899522 0.000000 35 H 2.823114 7.116704 4.801453 3.496261 0.000000 36 H 7.842284 8.677253 8.558992 5.246694 5.201356 37 H 9.136148 8.297839 9.273463 5.652408 6.812380 38 H 11.039074 9.039947 10.892920 7.038708 8.940025 39 H 9.449544 7.313967 9.450712 5.027437 8.081437 40 H 7.127317 6.394708 7.532574 2.767143 5.623240 41 H 3.368335 5.285885 4.134763 3.165038 4.518034 42 H 3.389608 8.044755 4.798041 6.928784 6.055452 43 H 2.134963 8.059003 4.132735 6.554556 4.565496 44 H 2.791909 5.150434 2.706496 3.631944 2.574909 45 H 4.098063 4.579261 3.799995 2.544909 3.017904 46 H 4.248064 7.374731 6.209548 2.666752 3.061480 47 H 4.429977 8.567316 6.828813 3.905822 2.517677 48 H 3.069206 7.874696 5.717750 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310177 0.000000 38 H 4.711483 2.459584 0.000000 39 H 6.297332 4.956762 4.300709 0.000000 40 H 4.757454 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816696 10.106692 7.357367 5.450539 42 H 11.084967 12.244076 13.927731 11.594691 9.501899 43 H 9.709100 11.156535 13.133659 11.554036 9.237546 44 H 6.037515 7.109300 9.066274 8.305757 6.107564 45 H 4.817793 5.517077 7.341623 6.676296 4.594734 46 H 5.810676 6.875702 8.450143 6.369292 4.032618 47 H 5.372558 6.960247 8.855919 7.529308 5.142404 48 H 6.701210 8.108446 9.920198 8.081953 5.695500 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763049 4.394181 47 H 4.895080 6.879770 5.991000 4.921320 4.816773 48 H 3.550839 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434798756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2291 2089. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000163 -0.000001129 -0.000000884 2 9 -0.000000038 -0.000000334 -0.000000240 3 9 0.000001042 0.000001377 0.000000591 4 8 0.000000255 0.000000367 0.000000178 5 7 -0.000000640 0.000000407 0.000000502 6 7 -0.000000820 0.000000416 0.000000770 7 7 -0.000001108 0.000000917 0.000001016 8 7 0.000000056 -0.000000417 -0.000000248 9 7 -0.000000204 0.000000072 0.000000233 10 6 -0.000001023 0.000000669 0.000001197 11 6 -0.000000845 0.000000481 0.000000759 12 6 -0.000000523 -0.000000095 0.000000173 13 6 0.000000112 0.000000086 -0.000000007 14 6 0.000000318 -0.000000345 -0.000000421 15 6 0.000000901 -0.000000234 -0.000000606 16 6 0.000000112 -0.000000584 -0.000000507 17 6 -0.000000104 -0.000001137 -0.000000773 18 6 -0.000000047 -0.000000701 -0.000000476 19 6 -0.000000206 -0.000000031 0.000000103 20 6 -0.000000137 -0.000000499 -0.000000421 21 6 -0.000000439 -0.000000759 -0.000000487 22 6 -0.000000511 -0.000000593 -0.000000234 23 6 -0.000000189 -0.000000191 -0.000000099 24 6 0.000000073 0.000000093 -0.000000083 25 6 0.000000077 -0.000000071 -0.000000085 26 6 0.000000315 0.000000295 0.000000075 27 6 0.000000568 0.000000747 0.000000323 28 6 0.000000754 0.000000956 0.000000407 29 6 0.000000676 0.000000750 0.000000268 30 6 0.000000382 0.000000314 0.000000070 31 6 0.000000214 0.000000088 -0.000000007 32 1 -0.000001107 0.000000997 0.000001332 33 1 -0.000000696 0.000000430 0.000000749 34 1 0.000000181 0.000000201 0.000000058 35 1 0.000000181 -0.000000571 -0.000000536 36 1 -0.000000403 -0.000001401 -0.000000913 37 1 -0.000000659 -0.000001105 -0.000000548 38 1 -0.000000700 -0.000000824 -0.000000297 39 1 0.000000319 0.000000399 0.000000178 40 1 0.000000368 0.000000108 -0.000000042 41 1 0.000000655 0.000000918 0.000000398 42 1 0.000000816 0.000000933 0.000000343 43 1 0.000000310 0.000000134 -0.000000043 44 1 -0.000000599 -0.000000300 0.000000076 45 1 -0.000000621 -0.000000270 0.000000060 46 1 0.000001023 0.000000026 -0.000000470 47 1 0.000001029 -0.000000511 -0.000000886 48 1 0.000001046 -0.000000075 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001401 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 0.000000146 RMS 0.000000024 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 2.59D-11 DEPred=-4.75D-11 R=-5.45D-01 Trust test=-5.45D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.41282788D-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= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 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0.00000 0.00000 -3.14025 D85 0.00627 -0.00000 0.00000 0.00000 0.00000 0.00627 D86 3.13811 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 0.00000 0.00000 -3.11526 D88 0.01658 0.00000 0.00000 0.00000 0.00000 0.01658 D89 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D90 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D91 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D92 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D93 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00526 0.00000 0.00000 -0.00000 -0.00000 -0.00526 D96 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D97 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D98 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D99 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D100 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.12425 0.00000 0.00000 -0.00000 -0.00000 -3.12425 D102 0.01265 0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.361230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961284 7.972152 6.683890 2 9 0 -2.022719 10.800279 2.799955 3 9 0 2.363367 9.401682 -0.057872 4 8 0 1.083672 8.433649 4.451402 5 7 0 1.115796 11.188040 5.100696 6 7 0 2.092482 10.915212 5.989030 7 7 0 2.736802 12.567203 4.584380 8 7 0 -0.483741 7.382288 6.488683 9 7 0 3.757601 4.217021 11.984183 10 6 0 3.038559 11.767011 5.638112 11 6 0 1.518598 12.169531 4.271781 12 6 0 -0.113290 10.433297 5.104931 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348428 8.333687 4.370284 15 6 0 -1.349773 7.107162 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181495 7.280210 8.044551 18 6 0 -0.860938 7.037301 7.767577 19 6 0 2.977487 4.699668 11.271011 20 6 0 0.126036 6.446912 8.681544 21 6 0 -0.110900 6.377425 10.061345 22 6 0 0.818120 5.803932 10.912880 23 6 0 2.015365 5.291651 10.394970 24 6 0 2.267365 5.364743 9.019358 25 6 0 1.329191 5.937553 8.175647 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172050 9.309959 1.960960 28 6 0 1.278452 9.746386 0.649449 29 6 0 0.303700 10.525245 0.045850 30 6 0 -0.815978 10.874529 0.793109 31 6 0 -0.919921 10.436965 2.102815 32 1 0 3.979968 11.816151 6.168288 33 1 0 0.898757 12.558112 3.475569 34 1 0 0.937441 8.020064 5.322185 35 1 0 -2.212718 8.960726 4.132437 36 1 0 -2.731539 7.071941 8.950882 37 1 0 -1.022405 6.792097 10.479772 38 1 0 0.629002 5.756759 11.979935 39 1 0 3.195396 4.970005 8.619766 40 1 0 1.519379 5.989258 7.109466 41 1 0 1.954085 8.706431 2.404515 42 1 0 0.422943 10.848265 -0.982148 43 1 0 -1.610941 11.481363 0.373714 44 1 0 -0.936755 11.089830 4.817266 45 1 0 -0.268736 10.108205 6.135432 46 1 0 -0.459620 6.501011 3.633325 47 1 0 -2.235840 6.493269 3.632623 48 1 0 -1.352877 7.413205 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895320 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786257 0.000000 5 N 5.428721 3.910760 5.599851 2.830068 0.000000 6 N 5.889396 5.207522 6.239325 3.088714 1.348142 7 N 7.615157 5.381378 5.631206 4.453851 2.190053 8 N 2.554263 5.259071 7.418986 2.777167 4.355316 9 N 9.345454 12.692573 13.184675 9.037291 10.146754 10 C 7.175843 5.882706 6.204425 4.042421 2.078711 11 C 6.595878 4.072106 5.207737 3.765400 1.346356 12 C 4.081840 3.015544 5.818298 2.420415 1.442326 13 C 4.030181 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714445 3.809956 5.600360 2.946546 5.045223 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318376 9.529201 4.990236 5.899961 18 C 2.541608 6.339322 8.787724 4.090026 5.314919 19 C 8.186564 11.574900 12.281273 8.002264 9.145362 20 C 3.981020 7.626404 9.492824 4.770566 6.023321 21 C 4.698409 8.714613 10.847427 6.093154 7.018179 22 C 6.072019 9.942504 11.648561 6.981162 7.928348 23 C 6.761970 10.214468 11.237231 6.787210 7.975335 24 C 6.292198 9.307569 9.934897 5.628991 7.112862 25 C 4.977259 7.986205 8.992249 4.490076 6.088389 26 C 5.254869 2.374472 3.622399 2.352801 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825725 3.615655 2.348484 4.938827 5.162389 30 C 6.908504 2.342898 3.605784 4.790581 4.731316 31 C 5.588266 1.354314 4.064524 3.680152 3.700750 32 H 7.951298 6.957723 6.870817 4.772583 3.120538 33 H 6.798843 3.475838 4.959167 4.242362 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180714 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449983 7.227505 10.608647 6.054371 6.824089 37 H 4.422725 8.720420 11.371689 6.593292 7.268471 38 H 6.770983 10.804663 12.696546 8.003204 8.778366 39 H 7.117950 9.751462 9.779234 5.816482 7.441273 40 H 4.918264 7.366428 7.982962 3.637334 5.587967 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859636 4.504206 2.590779 5.982507 6.131598 43 H 7.345496 2.553446 4.506269 5.759951 5.464933 44 H 4.159678 2.309264 6.124347 3.357273 2.074354 45 H 3.480423 3.831557 6.766398 2.732966 2.038050 46 H 4.210525 4.649891 5.477963 2.605012 5.157844 47 H 3.467506 4.391935 6.575053 3.931238 5.952275 48 H 4.608122 3.475544 4.880063 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400924 6.393873 0.000000 9 N 9.142223 11.203778 7.629444 0.000000 10 C 1.320518 1.357098 5.688222 9.888983 0.000000 11 C 2.202635 1.319045 5.642846 11.302065 2.083065 12 C 2.424727 3.598270 3.370558 10.047387 3.463701 13 C 3.299930 4.399373 2.972982 10.018963 4.284465 14 C 4.596136 5.887071 2.477994 10.049374 5.713209 15 C 5.726450 6.913524 3.170733 10.356365 6.764269 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975390 8.007167 2.305106 7.757363 7.291865 18 C 5.188845 7.325046 1.377267 6.860368 6.489288 19 C 8.204605 10.327976 6.484382 1.161955 9.037734 20 C 5.575146 7.814142 2.460771 5.391484 6.785921 21 C 6.483067 8.741848 3.729970 4.830108 7.650603 22 C 7.210651 9.459022 4.874379 3.508066 8.265098 23 C 7.144417 9.339009 5.086785 2.591488 8.099686 24 C 6.326229 8.471413 4.247751 3.511161 7.281250 25 C 5.490082 7.670126 2.867025 4.833461 6.583586 26 C 4.052577 4.377408 4.430650 11.359821 4.677856 27 C 4.432762 4.465470 5.192093 11.536381 4.800250 28 C 5.526294 5.056429 6.541478 12.852869 5.662831 29 C 6.218778 5.539659 7.211680 13.937248 6.347820 30 C 5.954695 5.464534 6.689222 13.801455 6.255240 31 C 4.940238 4.905884 5.362568 12.578089 5.471463 32 H 2.099149 2.149025 6.299722 9.571878 1.081551 33 H 3.231344 2.146615 6.146488 12.253297 3.143435 34 H 3.187583 4.945557 1.946081 8.173044 4.307449 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842111 8.897584 3.348333 7.711058 8.143228 37 H 6.846120 9.068580 4.070292 5.634068 8.042566 38 H 8.040047 10.272254 5.833900 3.486967 9.063544 39 H 6.594140 8.614643 4.888423 3.493188 7.423890 40 H 5.084177 7.150353 2.517617 5.649187 6.152660 41 H 4.212673 4.502224 4.937285 10.732078 4.582508 42 H 7.168623 6.268567 8.285432 14.940517 7.177282 43 H 6.750381 6.149116 7.447539 14.710367 7.029461 44 H 3.252660 3.966345 4.092032 10.983496 4.115274 45 H 2.499608 4.181589 2.757107 9.226338 3.733251 46 H 5.616737 6.922449 2.988360 9.630077 6.632283 47 H 6.621224 7.907319 3.466595 10.528589 7.723576 48 H 6.082929 6.931982 4.178289 11.320451 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199301 4.781297 4.814823 3.912039 4.671499 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340040 8.969278 8.934655 8.918501 9.256058 20 C 7.357554 5.361036 5.284903 4.931625 5.474768 21 C 8.350018 6.404385 6.529780 6.143827 6.764961 22 C 9.225818 7.485374 7.597303 7.341603 7.878998 23 C 9.222009 7.678035 7.633460 7.540950 7.927150 24 C 8.330983 6.832313 6.601568 6.595640 6.864905 25 C 7.356195 5.632208 5.345053 5.233726 5.555864 26 C 3.298953 2.513350 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620879 3.664965 28 C 4.364698 4.718062 3.806380 4.768735 4.660629 29 C 4.694480 5.077069 4.349244 5.121834 5.100191 30 C 4.385024 4.390930 3.847890 4.419906 4.641346 31 C 3.694939 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614543 7.613452 33 H 1.081274 2.862498 3.565367 4.867866 5.896554 34 H 4.319626 2.641009 1.922198 2.495931 3.092939 35 H 4.923267 2.742591 2.168247 1.093959 2.155181 36 H 8.120534 5.739799 5.874168 4.948421 5.670962 37 H 8.597246 6.555437 6.819581 6.309408 7.043495 38 H 10.066313 8.347856 8.559957 8.273909 8.859051 39 H 8.576118 7.290338 6.944127 7.072396 7.207128 40 H 6.800606 5.141329 4.625564 4.606928 4.781894 41 H 3.958459 3.814230 2.720999 3.861319 3.816826 42 H 5.527203 6.124726 5.433032 6.173280 6.065534 43 H 5.046040 5.072062 4.696866 5.094051 5.354550 44 H 2.737164 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037639 4.212890 2.775800 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241450 5.756232 10.303395 6.767302 27 C 4.871779 7.237142 6.558568 10.544735 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573415 8.982519 8.552613 12.926357 9.551940 30 C 5.866607 8.207751 7.960499 12.739926 9.094976 31 C 4.524245 6.845502 6.606869 11.496181 7.764935 32 H 6.725872 7.877737 6.987811 8.814027 7.070925 33 H 5.727960 7.630190 7.210909 11.262557 8.065112 34 H 2.456059 4.205522 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740811 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029567 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510041 8.764528 8.659180 13.630706 9.868274 44 H 3.390474 5.145673 5.013290 9.889706 6.133422 45 H 2.544598 3.911642 3.527754 8.134151 4.477008 46 H 2.764362 4.799054 4.188162 8.566959 5.082365 47 H 2.690591 4.481890 4.391374 9.420231 5.574245 48 H 3.434104 5.704712 5.401272 10.236033 6.523401 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038587 9.082110 9.040808 7.933346 6.720667 27 C 8.709877 9.620518 9.380326 8.159989 7.072493 28 C 10.092769 11.004220 10.740712 9.499059 8.435250 29 C 10.848338 11.859500 11.722823 10.536157 9.391067 30 C 10.325758 11.436389 11.462145 10.369953 9.136594 31 C 8.970651 10.104604 10.190682 9.150125 7.885588 32 H 7.840333 8.285844 8.018329 7.258255 6.753816 33 H 9.088055 10.046842 10.095860 9.184293 8.130671 34 H 5.124151 6.015093 5.859975 4.742206 3.554232 35 H 6.800224 8.070051 8.399888 7.542164 6.167029 36 H 2.929715 4.249395 5.271425 5.282826 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265318 9.061302 8.689756 7.417625 6.431419 42 H 11.926112 12.926451 12.761292 11.554264 10.430800 43 H 11.052172 12.215055 12.324294 11.278362 10.012411 44 H 7.098533 8.256925 8.569987 7.791058 6.554327 45 H 5.418157 6.521658 6.823487 6.103218 4.910213 46 H 6.438659 7.423641 7.301230 6.143037 4.914267 47 H 6.771799 7.924897 8.077498 7.111212 5.801494 48 H 7.828306 8.929707 8.929453 7.816203 6.535070 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654286 5.645087 6.483803 7.257109 7.265005 33 H 3.118538 3.594332 4.004613 4.031080 3.601438 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295122 8.312986 9.599296 10.021855 9.202082 37 H 8.338105 9.150159 10.519364 11.160720 10.513815 38 H 10.060612 10.644247 12.029914 12.855608 12.386469 39 H 8.159311 8.201757 9.487594 10.617656 10.592973 40 H 5.900375 6.136352 7.477023 8.482200 8.319624 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907411 4.962247 4.031722 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320382 3.653675 4.738868 5.444914 5.226995 47 H 4.006636 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188631 3.929216 4.240288 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514533 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937929 4.899527 0.000000 35 H 2.823113 7.116705 4.801451 3.496261 0.000000 36 H 7.842281 8.677250 8.558982 5.246693 5.201356 37 H 9.136135 8.297816 9.273438 5.652397 6.812375 38 H 11.039066 9.039936 10.892907 7.038701 8.940023 39 H 9.449557 7.314028 9.450750 5.027451 8.081440 40 H 7.127330 6.394763 7.532611 2.767165 5.623244 41 H 3.368335 5.285882 4.134770 3.165038 4.518033 42 H 3.389608 8.044748 4.798043 6.928784 6.055451 43 H 2.134963 8.058997 4.132732 6.554556 4.565495 44 H 2.791910 5.150434 2.706494 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017907 46 H 4.248066 7.374733 6.209552 2.666748 3.061480 47 H 4.429977 8.567318 6.828813 3.905820 2.517677 48 H 3.069207 7.874695 5.717751 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310185 0.000000 38 H 4.711486 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816685 10.106685 7.357382 5.450556 42 H 11.084966 12.244065 13.927724 11.594705 9.501912 43 H 9.709097 11.156523 13.133652 11.554048 9.237558 44 H 6.037505 7.109277 9.066260 8.305778 6.107587 45 H 4.817786 5.517054 7.341610 6.676318 4.594761 46 H 5.810679 6.875703 8.450142 6.369279 4.032603 47 H 5.372565 6.960256 8.855923 7.529293 5.142386 48 H 6.701214 8.108447 9.920197 8.081943 5.695490 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492824 6.401572 6.062550 4.763049 4.394180 47 H 4.895080 6.879770 5.991000 4.921319 4.816774 48 H 3.550837 5.138579 4.553029 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433787056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 456. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 456. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2517 515. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000167 -0.000001176 -0.000000822 2 9 -0.000000078 -0.000000306 -0.000000220 3 9 0.000001001 0.000001382 0.000000619 4 8 0.000000270 0.000000387 0.000000190 5 7 -0.000000732 0.000000144 0.000000662 6 7 -0.000000916 0.000000587 0.000000690 7 7 -0.000000893 0.000000877 0.000001156 8 7 0.000000080 -0.000000363 -0.000000372 9 7 -0.000000304 0.000000116 0.000000168 10 6 -0.000000970 0.000000727 0.000001078 11 6 -0.000000848 0.000000485 0.000000800 12 6 -0.000000426 -0.000000014 0.000000154 13 6 0.000000073 -0.000000017 0.000000023 14 6 0.000000346 -0.000000294 -0.000000449 15 6 0.000000858 -0.000000236 -0.000000598 16 6 0.000000171 -0.000000626 -0.000000472 17 6 -0.000000233 -0.000001123 -0.000000739 18 6 -0.000000100 -0.000000670 -0.000000537 19 6 -0.000000014 -0.000000103 0.000000219 20 6 -0.000000173 -0.000000504 -0.000000357 21 6 -0.000000435 -0.000000809 -0.000000382 22 6 -0.000000630 -0.000000565 -0.000000246 23 6 -0.000000229 -0.000000189 -0.000000079 24 6 0.000000149 0.000000086 -0.000000084 25 6 0.000000112 -0.000000032 -0.000000162 26 6 0.000000311 0.000000291 0.000000081 27 6 0.000000583 0.000000734 0.000000316 28 6 0.000000795 0.000000963 0.000000329 29 6 0.000000676 0.000000737 0.000000290 30 6 0.000000383 0.000000319 0.000000068 31 6 0.000000218 0.000000107 -0.000000079 32 1 -0.000001151 0.000000990 0.000001307 33 1 -0.000000753 0.000000474 0.000000664 34 1 0.000000186 0.000000199 0.000000061 35 1 0.000000186 -0.000000560 -0.000000530 36 1 -0.000000403 -0.000001387 -0.000000938 37 1 -0.000000653 -0.000001147 -0.000000556 38 1 -0.000000700 -0.000000858 -0.000000302 39 1 0.000000367 0.000000418 0.000000173 40 1 0.000000396 0.000000132 -0.000000071 41 1 0.000000660 0.000000906 0.000000412 42 1 0.000000818 0.000000932 0.000000346 43 1 0.000000311 0.000000138 -0.000000039 44 1 -0.000000630 -0.000000290 0.000000074 45 1 -0.000000635 -0.000000298 0.000000056 46 1 0.000001045 0.000000021 -0.000000463 47 1 0.000001037 -0.000000510 -0.000000884 48 1 0.000001043 -0.000000074 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 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 0.000000192 RMS 0.000000042 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= 1.91D-11 DEPred=-2.36D-12 R=-8.09D+00 Trust test=-8.09D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.40905283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 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A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.524313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972131 6.683885 2 9 0 -2.022714 10.800298 2.799961 3 9 0 2.363347 9.401657 -0.057883 4 8 0 1.083664 8.433642 4.451397 5 7 0 1.115815 11.188026 5.100697 6 7 0 2.092492 10.915191 5.989038 7 7 0 2.736843 12.567162 4.584379 8 7 0 -0.483746 7.382301 6.488687 9 7 0 3.757618 4.217063 11.984189 10 6 0 3.038584 11.766973 5.638117 11 6 0 1.518636 12.169505 4.271777 12 6 0 -0.113280 10.433299 5.104929 13 6 0 -0.057447 9.194438 4.170707 14 6 0 -1.348437 8.333698 4.370289 15 6 0 -1.349799 7.107175 3.450947 16 6 0 -1.467940 7.888972 5.800950 17 6 0 -2.181507 7.280188 8.044544 18 6 0 -0.860945 7.037298 7.767577 19 6 0 2.977501 4.699703 11.271015 20 6 0 0.126033 6.446916 8.681545 21 6 0 -0.110935 6.377361 10.061338 22 6 0 0.818090 5.803877 10.912872 23 6 0 2.015374 5.291676 10.394974 24 6 0 2.267406 5.364835 9.019370 25 6 0 1.329225 5.937634 8.175659 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172038 9.309947 1.960953 28 6 0 1.278439 9.746372 0.649442 29 6 0 0.303692 10.525240 0.045847 30 6 0 -0.815980 10.874535 0.793109 31 6 0 -0.919922 10.436972 2.102816 32 1 0 3.979991 11.816103 6.168298 33 1 0 0.898804 12.558090 3.475559 34 1 0 0.937433 8.020063 5.322183 35 1 0 -2.212723 8.960746 4.132448 36 1 0 -2.731554 7.071909 8.950871 37 1 0 -1.022471 6.791968 10.479759 38 1 0 0.628946 5.756650 11.979921 39 1 0 3.195466 4.970159 8.619786 40 1 0 1.519439 5.989390 7.109485 41 1 0 1.954069 8.706412 2.404506 42 1 0 0.422933 10.848258 -0.982152 43 1 0 -1.610939 11.481377 0.373717 44 1 0 -0.936738 11.089842 4.817265 45 1 0 -0.268731 10.108208 6.135430 46 1 0 -0.459647 6.501020 3.633316 47 1 0 -2.235867 6.493287 3.632631 48 1 0 -1.352912 7.413221 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895338 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428748 3.910765 5.599858 2.830063 0.000000 6 N 5.889415 5.207526 6.239343 3.088715 1.348142 7 N 7.615185 5.381388 5.631210 4.453838 2.190054 8 N 2.554263 5.259071 7.418984 2.777165 4.355302 9 N 9.345457 12.692567 13.184669 9.037285 10.146719 10 C 7.175864 5.882714 6.204441 4.042414 2.078711 11 C 6.595909 4.072116 5.207733 3.765387 1.346356 12 C 4.081869 3.015544 5.818299 2.420415 1.442326 13 C 4.030192 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000782 5.875933 2.435505 3.840992 15 C 3.714427 3.809954 5.600356 2.946550 5.045223 16 C 1.736837 4.217763 7.161907 2.937455 4.248518 17 C 1.714132 6.318390 9.529201 4.990241 5.899980 18 C 2.541609 6.339328 8.787723 4.090028 5.314920 19 C 8.186566 11.574894 12.281266 8.002257 9.145329 20 C 3.981020 7.626406 9.492822 4.770565 6.023310 21 C 4.698408 8.714635 10.847445 6.093176 7.018217 22 C 6.072019 9.942521 11.648576 6.981179 7.928372 23 C 6.761972 10.214465 11.237226 6.787204 7.975307 24 C 6.292202 9.307547 9.934871 5.628961 7.112785 25 C 4.977262 7.986183 8.992223 4.490043 6.088313 26 C 5.254877 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681719 29 C 7.825732 3.615655 2.348484 4.938827 5.162397 30 C 6.908515 2.342898 3.605784 4.790582 4.731324 31 C 5.588278 1.354314 4.064524 3.680152 3.700756 32 H 7.951316 6.957731 6.870839 4.772578 3.120538 33 H 6.798879 3.475850 4.959150 4.242347 2.136643 34 H 4.129967 4.780563 5.734732 0.975039 3.180703 35 H 2.836822 2.279380 6.220426 3.353466 4.120369 36 H 2.449981 7.227519 10.608648 6.054377 6.824112 37 H 4.422723 8.720464 11.371726 6.593334 7.268556 38 H 6.770981 10.804691 12.696572 8.003232 8.778417 39 H 7.117954 9.751424 9.779189 5.816432 7.441156 40 H 4.918271 7.366388 7.982914 3.637265 5.587840 41 H 6.558436 4.511712 2.591184 2.240931 3.759060 42 H 8.859642 4.504206 2.590779 5.982507 6.131606 43 H 7.345509 2.553446 4.506269 5.759952 5.464941 44 H 4.159715 2.309263 6.124345 3.357273 2.074355 45 H 3.480451 3.831553 6.766401 2.732967 2.038050 46 H 4.210510 4.649887 5.477950 2.605014 5.157841 47 H 3.467475 4.391938 6.575050 3.931240 5.952275 48 H 4.608104 3.475539 4.880065 3.343438 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400905 6.393854 0.000000 9 N 9.142177 11.203719 7.629445 0.000000 10 C 1.320518 1.357098 5.688200 9.888922 0.000000 11 C 2.202635 1.319045 5.642832 11.302021 2.083065 12 C 2.424727 3.598270 3.370552 10.047370 3.463701 13 C 3.299933 4.399370 2.972979 10.018956 4.284465 14 C 4.596134 5.887068 2.477995 10.049376 5.713206 15 C 5.726452 6.913521 3.170743 10.356383 6.764269 16 C 4.676544 6.406693 1.303203 8.889422 5.947619 17 C 5.975402 8.007185 2.305105 7.757367 7.291878 18 C 5.188839 7.325041 1.377267 6.860370 6.489280 19 C 8.204561 10.327921 6.484383 1.161955 9.037676 20 C 5.575127 7.814123 2.460772 5.391486 6.785898 21 C 6.483103 8.741886 3.729976 4.830108 7.650638 22 C 7.210671 9.459042 4.874383 3.508066 8.265116 23 C 7.144379 9.338963 5.086786 2.591488 8.099637 24 C 6.326133 8.471307 4.247747 3.511163 7.281137 25 C 5.489988 7.670028 2.867019 4.833462 6.583481 26 C 4.052587 4.377411 4.430648 11.359815 4.677864 27 C 4.432776 4.465470 5.192091 11.536375 4.800261 28 C 5.526310 5.056435 6.541477 12.852863 5.662846 29 C 6.218793 5.539670 7.211679 13.937242 6.347836 30 C 5.954707 5.464546 6.689222 13.801449 6.255255 31 C 4.940248 4.905894 5.362568 12.578083 5.471474 32 H 2.099149 2.149025 6.299698 9.571804 1.081551 33 H 3.231344 2.146614 6.146477 12.253258 3.143435 34 H 3.187574 4.945538 1.946078 8.173039 4.307434 35 H 5.079533 6.140739 3.321553 10.945197 6.141512 36 H 6.842127 8.897608 3.348333 7.711064 8.143246 37 H 6.846207 9.068673 4.070303 5.634066 8.042658 38 H 8.040099 10.272310 5.833907 3.486967 9.063598 39 H 6.593997 8.614482 4.888416 3.493190 7.423722 40 H 5.084025 7.150197 2.517606 5.649188 6.152494 41 H 4.212687 4.502219 4.937282 10.732072 4.582516 42 H 7.168640 6.268579 8.285431 14.940511 7.177300 43 H 6.750392 6.149131 7.447539 14.710360 7.029476 44 H 3.252659 3.966348 4.092030 10.983481 4.115276 45 H 2.499606 4.181590 2.757098 9.226324 3.733250 46 H 5.616739 6.922439 2.988375 9.630102 6.632278 47 H 6.621223 7.907316 3.466603 10.528607 7.723573 48 H 6.082937 6.931984 4.178299 11.320471 6.979503 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199323 4.781319 4.814832 3.912039 4.671489 18 C 6.650006 4.379671 4.270402 3.668769 4.344785 19 C 10.339999 8.969263 8.934648 8.918503 9.256075 20 C 7.357542 5.361035 5.284903 4.931626 5.474776 21 C 8.350057 6.404422 6.529802 6.143835 6.764960 22 C 9.225841 7.485399 7.597320 7.341610 7.879001 23 C 9.221976 7.678023 7.633455 7.540952 7.927164 24 C 8.330897 6.832265 6.601540 6.595637 6.864929 25 C 7.356113 5.632158 5.345023 5.233722 5.555889 26 C 3.298952 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577506 2.531400 3.620877 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660625 29 C 4.694484 5.077070 4.349244 5.121834 5.100187 30 C 4.385032 4.390930 3.847891 4.419906 4.641342 31 C 3.694946 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862499 3.565361 4.867866 5.896549 34 H 4.319610 2.641005 1.922197 2.495932 3.092947 35 H 4.923269 2.742588 2.168246 1.093959 2.155181 36 H 8.120562 5.739823 5.874177 4.948420 5.670949 37 H 8.597335 6.555510 6.819624 6.309423 7.043486 38 H 10.066367 8.347901 8.559985 8.273918 8.859049 39 H 8.575986 7.290262 6.944082 7.072388 7.207160 40 H 6.800472 5.141240 4.625507 4.606918 4.781932 41 H 3.958449 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065529 43 H 5.046050 5.072062 4.696866 5.094052 5.354547 44 H 2.737169 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037629 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719887 3.028171 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429535 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484479 3.718941 1.401057 26 C 3.860924 6.241457 5.756235 10.303388 6.767302 27 C 4.871779 7.237145 6.558569 10.544729 7.379527 28 C 6.126220 8.528824 7.910998 11.881646 8.759516 29 C 6.573417 8.982524 8.552616 12.926351 9.551940 30 C 5.866609 8.207759 7.960503 12.739920 9.094977 31 C 4.524249 6.845511 6.606874 11.496175 7.764936 32 H 6.725865 7.877746 6.987799 8.813958 7.070896 33 H 5.727965 7.630216 7.210914 11.262521 8.065104 34 H 2.456059 4.205526 3.190602 7.111629 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603313 2.937508 37 H 4.826294 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880389 4.631824 2.673888 3.406765 40 H 3.774270 4.029578 2.682802 4.594298 2.149950 41 H 4.890214 7.137727 6.282737 9.783462 6.917243 42 H 7.638276 10.049651 9.629617 13.945274 10.622947 43 H 6.510044 8.764538 8.659185 13.630700 9.868275 44 H 3.390484 5.145702 5.013302 9.889694 6.133425 45 H 2.544600 3.911665 3.527762 8.134137 4.477007 46 H 2.764363 4.799046 4.188168 8.566983 5.082378 47 H 2.690586 4.481869 4.391371 9.420248 5.574249 48 H 3.434103 5.704702 5.401275 10.236052 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038608 9.082126 9.040803 7.933320 6.720640 27 C 8.709897 9.620533 9.380321 8.159963 7.072466 28 C 10.092789 11.004235 10.740707 9.499033 8.435224 29 C 10.848358 11.859516 11.722819 10.536132 9.391043 30 C 10.325779 11.436405 11.462141 10.369929 9.136571 31 C 8.970673 10.104620 10.190678 9.150101 7.885564 32 H 7.840366 8.285859 8.018270 7.258128 6.753699 33 H 9.088095 10.046867 10.095831 9.184216 8.130599 34 H 5.124171 6.015108 5.859970 4.742178 3.554199 35 H 6.800230 8.070056 8.399887 7.542157 6.167021 36 H 2.929706 4.249391 5.271432 5.282839 4.286894 37 H 1.085299 2.133442 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265337 9.061317 8.689750 7.417597 6.431389 42 H 11.926131 12.926467 12.761288 11.554240 10.430777 43 H 11.052193 12.215071 12.324290 11.278340 10.012389 44 H 7.098572 8.256953 8.569979 7.791016 6.554284 45 H 5.418198 6.521686 6.823476 6.103170 4.910161 46 H 6.438661 7.423649 7.301251 6.143071 4.914301 47 H 6.771783 7.924888 8.077512 7.111247 5.801529 48 H 7.828308 8.929713 8.929470 7.816227 6.535092 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645101 6.483822 7.257129 7.265022 33 H 3.118531 3.594317 4.004600 4.031075 3.601441 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047801 4.094467 36 H 7.295130 8.312990 9.599299 10.021860 9.202090 37 H 8.338147 9.150199 10.519402 11.160759 10.513856 38 H 10.060640 10.644274 12.029941 12.855635 12.386497 39 H 8.159267 8.201711 9.487549 10.617613 10.592932 40 H 5.900324 6.136299 7.476975 8.482156 8.319581 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320374 3.653665 4.738856 5.444903 5.226986 47 H 4.006636 4.726722 5.642015 5.964145 5.410573 48 H 2.663788 3.188634 3.929216 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433458 4.937913 4.899511 0.000000 35 H 2.823116 7.116702 4.801456 3.496260 0.000000 36 H 7.842291 8.677265 8.559014 5.246698 5.201355 37 H 9.136178 8.297907 9.273526 5.652435 6.812390 38 H 11.039094 9.039990 10.892960 7.038726 8.940030 39 H 9.449516 7.313838 9.450631 5.027405 8.081429 40 H 7.127286 6.394586 7.532491 2.767094 5.623232 41 H 3.368335 5.285893 4.134751 3.165038 4.518033 42 H 3.389608 8.044770 4.798038 6.928784 6.055454 43 H 2.134963 8.059014 4.132740 6.554557 4.565499 44 H 2.791909 5.150434 2.706500 3.631942 2.574909 45 H 4.098062 4.579260 3.799997 2.544907 3.017898 46 H 4.248059 7.374729 6.209539 2.666758 3.061480 47 H 4.429978 8.567314 6.828812 3.905825 2.517679 48 H 3.069203 7.874702 5.717747 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310157 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297344 4.956761 4.300709 0.000000 40 H 4.757467 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816723 10.106711 7.357333 5.450499 42 H 11.084970 12.244104 13.927751 11.594663 9.501869 43 H 9.709107 11.156564 13.133679 11.554009 9.237519 44 H 6.037537 7.109353 9.066308 8.305708 6.107511 45 H 4.817812 5.517134 7.341658 6.676244 4.594670 46 H 5.810669 6.875697 8.450144 6.369322 4.032655 47 H 5.372540 6.960223 8.855904 7.529343 5.142446 48 H 6.701200 8.108443 9.920199 8.081975 5.695524 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511426 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492815 6.401560 6.062541 4.763049 4.394181 47 H 4.895077 6.879769 5.991001 4.921322 4.816771 48 H 3.550842 5.138576 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434944541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000022 -0.000015 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 859. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 859. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3208 1790. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000086 -0.000001109 -0.000000871 2 9 -0.000000007 -0.000000383 -0.000000251 3 9 0.000001092 0.000001368 0.000000551 4 8 0.000000259 0.000000296 0.000000098 5 7 -0.000000692 0.000000456 0.000000462 6 7 -0.000000689 0.000000268 0.000000699 7 7 -0.000000988 0.000000805 0.000001046 8 7 0.000000090 -0.000000405 -0.000000326 9 7 -0.000000235 0.000000190 0.000000127 10 6 -0.000001209 0.000000843 0.000001195 11 6 -0.000000755 0.000000500 0.000000887 12 6 -0.000000560 -0.000000242 0.000000190 13 6 0.000000189 0.000000328 -0.000000017 14 6 0.000000215 -0.000000489 -0.000000406 15 6 0.000001024 -0.000000169 -0.000000564 16 6 0.000000134 -0.000000561 -0.000000537 17 6 -0.000000309 -0.000001115 -0.000000754 18 6 -0.000000081 -0.000000630 -0.000000580 19 6 -0.000000292 -0.000000170 0.000000173 20 6 -0.000000104 -0.000000548 -0.000000183 21 6 -0.000000431 -0.000000739 -0.000000475 22 6 -0.000000309 -0.000000673 -0.000000295 23 6 -0.000000269 -0.000000076 -0.000000108 24 6 0.000000097 0.000000071 0.000000048 25 6 0.000000135 -0.000000155 -0.000000123 26 6 0.000000296 0.000000289 0.000000167 27 6 0.000000612 0.000000743 0.000000268 28 6 0.000000697 0.000000931 0.000000546 29 6 0.000000663 0.000000786 0.000000223 30 6 0.000000419 0.000000301 0.000000025 31 6 0.000000177 0.000000104 0.000000119 32 1 -0.000001159 0.000000999 0.000001298 33 1 -0.000000764 0.000000440 0.000000673 34 1 0.000000168 0.000000203 0.000000082 35 1 0.000000132 -0.000000586 -0.000000559 36 1 -0.000000344 -0.000001446 -0.000000905 37 1 -0.000000666 -0.000001070 -0.000000575 38 1 -0.000000690 -0.000000814 -0.000000327 39 1 0.000000304 0.000000394 0.000000181 40 1 0.000000340 0.000000130 -0.000000109 41 1 0.000000671 0.000000917 0.000000389 42 1 0.000000809 0.000000929 0.000000348 43 1 0.000000305 0.000000133 -0.000000043 44 1 -0.000000599 -0.000000263 0.000000020 45 1 -0.000000622 -0.000000228 0.000000119 46 1 0.000000984 0.000000024 -0.000000487 47 1 0.000000997 -0.000000516 -0.000000888 48 1 0.000001052 -0.000000060 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 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 0.000000174 RMS 0.000000044 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= -4.27D-11 DEPred=-2.52D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.41113366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11796 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11005 0.00000 0.00000 0.00001 0.00001 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97791 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55026 0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 -0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 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0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.332742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972150 6.683889 2 9 0 -2.022718 10.800280 2.799956 3 9 0 2.363365 9.401681 -0.057873 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115797 11.188039 5.100697 6 7 0 2.092482 10.915210 5.989031 7 7 0 2.736805 12.567200 4.584381 8 7 0 -0.483741 7.382289 6.488683 9 7 0 3.757603 4.217025 11.984183 10 6 0 3.038560 11.767007 5.638113 11 6 0 1.518601 12.169529 4.271781 12 6 0 -0.113289 10.433297 5.104931 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348429 8.333688 4.370284 15 6 0 -1.349774 7.107163 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280208 8.044550 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977488 4.699671 11.271012 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110901 6.377422 10.061345 22 6 0 0.818118 5.803930 10.912879 23 6 0 2.015366 5.291654 10.394971 24 6 0 2.267368 5.364748 9.019358 25 6 0 1.329193 5.937557 8.175648 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172049 9.309959 1.960960 28 6 0 1.278451 9.746386 0.649449 29 6 0 0.303699 10.525245 0.045850 30 6 0 -0.815978 10.874529 0.793109 31 6 0 -0.919921 10.436965 2.102816 32 1 0 3.979969 11.816146 6.168290 33 1 0 0.898761 12.558110 3.475568 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960727 4.132437 36 1 0 -2.731540 7.071937 8.950881 37 1 0 -1.022409 6.792091 10.479771 38 1 0 0.628999 5.756754 11.979934 39 1 0 3.195400 4.970014 8.619767 40 1 0 1.519382 5.989265 7.109467 41 1 0 1.954085 8.706430 2.404514 42 1 0 0.422941 10.848265 -0.982148 43 1 0 -1.610941 11.481364 0.373715 44 1 0 -0.936754 11.089831 4.817266 45 1 0 -0.268736 10.108205 6.135432 46 1 0 -0.459622 6.501011 3.633324 47 1 0 -2.235842 6.493270 3.632622 48 1 0 -1.352878 7.413206 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895320 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428723 3.910760 5.599852 2.830068 0.000000 6 N 5.889397 5.207522 6.239326 3.088713 1.348142 7 N 7.615159 5.381379 5.631206 4.453850 2.190053 8 N 2.554263 5.259070 7.418986 2.777167 4.355314 9 N 9.345455 12.692571 13.184675 9.037290 10.146750 10 C 7.175844 5.882707 6.204427 4.042420 2.078711 11 C 6.595880 4.072107 5.207736 3.765399 1.346356 12 C 4.081842 3.015543 5.818298 2.420416 1.442326 13 C 4.030182 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840994 15 C 3.714444 3.809955 5.600359 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318376 9.529200 4.990237 5.899962 18 C 2.541608 6.339321 8.787723 4.090026 5.314918 19 C 8.186564 11.574898 12.281273 8.002263 9.145359 20 C 3.981020 7.626403 9.492824 4.770565 6.023319 21 C 4.698409 8.714613 10.847428 6.093155 7.018180 22 C 6.072019 9.942504 11.648562 6.981163 7.928348 23 C 6.761970 10.214467 11.237231 6.787209 7.975332 24 C 6.292199 9.307567 9.934896 5.628989 7.112857 25 C 4.977259 7.986203 8.992248 4.490074 6.088384 26 C 5.254869 2.374472 3.622399 2.352800 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825725 3.615655 2.348484 4.938827 5.162390 30 C 6.908505 2.342898 3.605784 4.790581 4.731316 31 C 5.588266 1.354314 4.064524 3.680151 3.700750 32 H 7.951299 6.957723 6.870819 4.772582 3.120538 33 H 6.798846 3.475839 4.959165 4.242361 2.136643 34 H 4.129962 4.780562 5.734732 0.975039 3.180713 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449983 7.227506 10.608647 6.054371 6.824090 37 H 4.422725 8.720421 11.371691 6.593294 7.268474 38 H 6.770983 10.804663 12.696547 8.003206 8.778367 39 H 7.117950 9.751459 9.779232 5.816480 7.441266 40 H 4.918264 7.366426 7.982960 3.637330 5.587959 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859636 4.504206 2.590779 5.982507 6.131598 43 H 7.345496 2.553446 4.506269 5.759951 5.464934 44 H 4.159681 2.309263 6.124346 3.357273 2.074354 45 H 3.480425 3.831555 6.766399 2.732966 2.038050 46 H 4.210524 4.649891 5.477962 2.605012 5.157844 47 H 3.467504 4.391934 6.575052 3.931238 5.952275 48 H 4.608121 3.475543 4.880061 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400922 6.393871 0.000000 9 N 9.142218 11.203772 7.629444 0.000000 10 C 1.320517 1.357098 5.688219 9.888976 0.000000 11 C 2.202635 1.319045 5.642845 11.302061 2.083065 12 C 2.424727 3.598270 3.370558 10.047385 3.463701 13 C 3.299930 4.399372 2.972982 10.018962 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913523 3.170734 10.356367 6.764269 16 C 4.676547 6.406695 1.303203 8.889420 5.947623 17 C 5.975390 8.007168 2.305106 7.757364 7.291865 18 C 5.188844 7.325045 1.377267 6.860368 6.489286 19 C 8.204601 10.327971 6.484383 1.161955 9.037728 20 C 5.575143 7.814140 2.460772 5.391484 6.785918 21 C 6.483067 8.741848 3.729971 4.830108 7.650603 22 C 7.210650 9.459021 4.874379 3.508066 8.265096 23 C 7.144413 9.339004 5.086785 2.591488 8.099681 24 C 6.326222 8.471405 4.247751 3.511161 7.281242 25 C 5.490075 7.670119 2.867025 4.833461 6.583579 26 C 4.052577 4.377408 4.430649 11.359820 4.677857 27 C 4.432762 4.465469 5.192093 11.536380 4.800251 28 C 5.526294 5.056429 6.541478 12.852868 5.662832 29 C 6.218779 5.539661 7.211680 13.937247 6.347821 30 C 5.954695 5.464535 6.689221 13.801454 6.255242 31 C 4.940239 4.905885 5.362568 12.578088 5.471463 32 H 2.099149 2.149025 6.299719 9.571870 1.081551 33 H 3.231344 2.146615 6.146486 12.253293 3.143435 34 H 3.187582 4.945555 1.946081 8.173043 4.307448 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842111 8.897585 3.348333 7.711058 8.143229 37 H 6.846123 9.068583 4.070292 5.634068 8.042569 38 H 8.040048 10.272255 5.833901 3.486968 9.063544 39 H 6.594130 8.614632 4.888422 3.493187 7.423879 40 H 5.084167 7.150343 2.517617 5.649187 6.152649 41 H 4.212674 4.502223 4.937284 10.732077 4.582508 42 H 7.168625 6.268568 8.285431 14.940517 7.177284 43 H 6.750381 6.149117 7.447539 14.710365 7.029463 44 H 3.252660 3.966345 4.092032 10.983494 4.115274 45 H 2.499608 4.181589 2.757106 9.226337 3.733251 46 H 5.616737 6.922448 2.988361 9.630079 6.632282 47 H 6.621223 7.907318 3.466597 10.528592 7.723575 48 H 6.082928 6.931981 4.178290 11.320452 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199303 4.781298 4.814824 3.912039 4.671499 18 C 6.650004 4.379664 4.270399 3.668768 4.344783 19 C 10.340037 8.969277 8.934654 8.918502 9.256060 20 C 7.357553 5.361036 5.284903 4.931625 5.474769 21 C 8.350019 6.404387 6.529781 6.143828 6.764961 22 C 9.225817 7.485374 7.597304 7.341604 7.878999 23 C 9.222006 7.678033 7.633460 7.540950 7.927151 24 C 8.330977 6.832310 6.601566 6.595640 6.864906 25 C 7.356189 5.632205 5.345051 5.233726 5.555866 26 C 3.298953 2.513350 1.523503 2.534425 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694480 5.077069 4.349244 5.121834 5.100190 30 C 4.385025 4.390929 3.847890 4.419905 4.641345 31 C 3.694940 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319625 2.641009 1.922198 2.495931 3.092939 35 H 4.923268 2.742592 2.168247 1.093959 2.155181 36 H 8.120536 5.739801 5.874168 4.948421 5.670961 37 H 8.597250 6.555440 6.819582 6.309408 7.043495 38 H 10.066315 8.347857 8.559958 8.273909 8.859051 39 H 8.576109 7.290334 6.944125 7.072396 7.207130 40 H 6.800597 5.141323 4.625561 4.606927 4.781896 41 H 3.958457 3.814230 2.720999 3.861319 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065532 43 H 5.046041 5.072062 4.696866 5.094050 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241450 5.756232 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544735 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573415 8.982519 8.552613 12.926357 9.551940 30 C 5.866606 8.207751 7.960498 12.739926 9.094976 31 C 4.524245 6.845502 6.606869 11.496180 7.764935 32 H 6.725871 7.877737 6.987809 8.814021 7.070921 33 H 5.727961 7.630192 7.210909 11.262554 8.065111 34 H 2.456058 4.205522 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740811 2.728039 4.582953 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774274 4.029567 2.682800 4.594299 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638274 10.049647 9.629614 13.945280 10.622947 43 H 6.510040 8.764528 8.659180 13.630705 9.868273 44 H 3.390475 5.145676 5.013291 9.889706 6.133422 45 H 2.544598 3.911643 3.527755 8.134150 4.477008 46 H 2.764362 4.799053 4.188162 8.566961 5.082366 47 H 2.690591 4.481889 4.391376 9.420234 5.574247 48 H 3.434104 5.704712 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038587 9.082110 9.040807 7.933345 6.720665 27 C 8.709878 9.620518 9.380325 8.159988 7.072491 28 C 10.092770 11.004220 10.740711 9.499057 8.435249 29 C 10.848339 11.859501 11.722823 10.536155 9.391066 30 C 10.325759 11.436389 11.462144 10.369951 9.136593 31 C 8.970652 10.104604 10.190681 9.150123 7.885587 32 H 7.840333 8.285842 8.018323 7.258246 6.753807 33 H 9.088056 10.046842 10.095857 9.184288 8.130666 34 H 5.124151 6.015093 5.859975 4.742204 3.554230 35 H 6.800224 8.070052 8.399888 7.542164 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265319 9.061302 8.689755 7.417624 6.431417 42 H 11.926112 12.926452 12.761292 11.554263 10.430799 43 H 11.052173 12.215055 12.324293 11.278361 10.012409 44 H 7.098535 8.256926 8.569987 7.791056 6.554325 45 H 5.418159 6.521659 6.823486 6.103215 4.910210 46 H 6.438659 7.423642 7.301231 6.143039 4.914269 47 H 6.771800 7.924898 8.077501 7.111216 5.801498 48 H 7.828306 8.929708 8.929455 7.816204 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654287 5.645088 6.483804 7.257110 7.265007 33 H 3.118537 3.594330 4.004611 4.031079 3.601439 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094463 36 H 7.295123 8.312986 9.599295 10.021855 9.202082 37 H 8.338107 9.150161 10.519365 11.160721 10.513816 38 H 10.060613 10.644248 12.029915 12.855609 12.386470 39 H 8.159308 8.201755 9.487591 10.617654 10.592971 40 H 5.900372 6.136349 7.477021 8.482198 8.319621 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487680 5.711454 6.130628 5.424678 46 H 3.320382 3.653675 4.738867 5.444914 5.226994 47 H 4.006636 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188630 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514533 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937927 4.899526 0.000000 35 H 2.823113 7.116705 4.801452 3.496261 0.000000 36 H 7.842281 8.677251 8.558985 5.246693 5.201356 37 H 9.136137 8.297818 9.273442 5.652399 6.812376 38 H 11.039067 9.039936 10.892908 7.038702 8.940023 39 H 9.449555 7.314015 9.450742 5.027448 8.081440 40 H 7.127328 6.394752 7.532603 2.767161 5.623244 41 H 3.368335 5.285882 4.134767 3.165038 4.518034 42 H 3.389609 8.044750 4.798042 6.928784 6.055450 43 H 2.134963 8.058999 4.132733 6.554556 4.565495 44 H 2.791909 5.150434 2.706494 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544910 3.017907 46 H 4.248066 7.374732 6.209551 2.666749 3.061480 47 H 4.429976 8.567318 6.828812 3.905821 2.517676 48 H 3.069206 7.874694 5.717750 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310184 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816687 10.106686 7.357380 5.450554 42 H 11.084965 12.244066 13.927725 11.594703 9.501910 43 H 9.709097 11.156524 13.133652 11.554046 9.237556 44 H 6.037508 7.109281 9.066263 8.305774 6.107583 45 H 4.817788 5.517057 7.341612 6.676314 4.594756 46 H 5.810678 6.875703 8.450143 6.369282 4.032606 47 H 5.372565 6.960256 8.855924 7.529297 5.142391 48 H 6.701213 8.108447 9.920197 8.081945 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492824 6.401571 6.062549 4.763049 4.394181 47 H 4.895080 6.879768 5.990998 4.921319 4.816775 48 H 3.550836 5.138577 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434762761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000021 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000129 -0.000001211 -0.000000805 2 9 -0.000000118 -0.000000273 -0.000000222 3 9 0.000000972 0.000001393 0.000000641 4 8 0.000000267 0.000000425 0.000000216 5 7 -0.000000745 0.000000003 0.000000675 6 7 -0.000001006 0.000000660 0.000000773 7 7 -0.000000885 0.000000781 0.000001316 8 7 0.000000139 -0.000000357 -0.000000455 9 7 -0.000000293 0.000000059 0.000000224 10 6 -0.000000823 0.000000825 0.000000891 11 6 -0.000000875 0.000000585 0.000000757 12 6 -0.000000366 0.000000067 0.000000135 13 6 0.000000012 -0.000000176 0.000000017 14 6 0.000000375 -0.000000245 -0.000000432 15 6 0.000000770 -0.000000245 -0.000000600 16 6 0.000000103 -0.000000603 -0.000000485 17 6 -0.000000299 -0.000001087 -0.000000749 18 6 -0.000000124 -0.000000706 -0.000000456 19 6 -0.000000108 0.000000061 0.000000035 20 6 -0.000000154 -0.000000510 -0.000000373 21 6 -0.000000472 -0.000000807 -0.000000330 22 6 -0.000000612 -0.000000586 -0.000000255 23 6 -0.000000136 -0.000000295 0.000000012 24 6 0.000000159 0.000000071 -0.000000009 25 6 0.000000147 -0.000000019 -0.000000198 26 6 0.000000312 0.000000315 0.000000035 27 6 0.000000566 0.000000737 0.000000333 28 6 0.000000827 0.000000976 0.000000264 29 6 0.000000673 0.000000728 0.000000318 30 6 0.000000373 0.000000320 0.000000092 31 6 0.000000265 0.000000092 -0.000000165 32 1 -0.000001171 0.000000967 0.000001317 33 1 -0.000000755 0.000000473 0.000000668 34 1 0.000000197 0.000000196 0.000000059 35 1 0.000000225 -0.000000571 -0.000000513 36 1 -0.000000395 -0.000001374 -0.000000946 37 1 -0.000000644 -0.000001143 -0.000000561 38 1 -0.000000709 -0.000000844 -0.000000307 39 1 0.000000347 0.000000418 0.000000158 40 1 0.000000393 0.000000122 -0.000000071 41 1 0.000000658 0.000000905 0.000000424 42 1 0.000000822 0.000000932 0.000000348 43 1 0.000000312 0.000000138 -0.000000038 44 1 -0.000000642 -0.000000304 0.000000092 45 1 -0.000000646 -0.000000313 0.000000072 46 1 0.000001077 0.000000008 -0.000000458 47 1 0.000001073 -0.000000500 -0.000000891 48 1 0.000001045 -0.000000088 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000164 RMS 0.000000047 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= -1.82D-11 DEPred=-2.33D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.53437884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.323014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972130 6.683885 2 9 0 -2.022714 10.800297 2.799960 3 9 0 2.363348 9.401658 -0.057882 4 8 0 1.083663 8.433642 4.451397 5 7 0 1.115814 11.188025 5.100698 6 7 0 2.092491 10.915189 5.989039 7 7 0 2.736845 12.567160 4.584380 8 7 0 -0.483746 7.382301 6.488687 9 7 0 3.757620 4.217066 11.984188 10 6 0 3.038584 11.766970 5.638119 11 6 0 1.518637 12.169504 4.271778 12 6 0 -0.113281 10.433299 5.104929 13 6 0 -0.057448 9.194437 4.170706 14 6 0 -1.348438 8.333698 4.370288 15 6 0 -1.349799 7.107175 3.450947 16 6 0 -1.467941 7.888971 5.800950 17 6 0 -2.181507 7.280187 8.044544 18 6 0 -0.860946 7.037298 7.767577 19 6 0 2.977503 4.699705 11.271015 20 6 0 0.126033 6.446917 8.681544 21 6 0 -0.110934 6.377362 10.061338 22 6 0 0.818091 5.803879 10.912872 23 6 0 2.015375 5.291677 10.394973 24 6 0 2.267406 5.364836 9.019370 25 6 0 1.329225 5.937634 8.175658 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172038 9.309948 1.960954 28 6 0 1.278440 9.746373 0.649442 29 6 0 0.303693 10.525240 0.045847 30 6 0 -0.815980 10.874535 0.793109 31 6 0 -0.919922 10.436972 2.102816 32 1 0 3.979991 11.816099 6.168300 33 1 0 0.898806 12.558089 3.475560 34 1 0 0.937432 8.020062 5.322183 35 1 0 -2.212723 8.960746 4.132448 36 1 0 -2.731554 7.071909 8.950871 37 1 0 -1.022471 6.791969 10.479759 38 1 0 0.628947 5.756652 11.979921 39 1 0 3.195466 4.970159 8.619785 40 1 0 1.519439 5.989390 7.109484 41 1 0 1.954069 8.706412 2.404506 42 1 0 0.422934 10.848258 -0.982152 43 1 0 -1.610939 11.481377 0.373717 44 1 0 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6.318390 9.529201 4.990241 5.899980 18 C 2.541609 6.339328 8.787723 4.090028 5.314918 19 C 8.186566 11.574894 12.281265 8.002256 9.145326 20 C 3.981021 7.626406 9.492821 4.770564 6.023308 21 C 4.698408 8.714635 10.847444 6.093175 7.018215 22 C 6.072019 9.942521 11.648575 6.981178 7.928369 23 C 6.761972 10.214465 11.237225 6.787203 7.975304 24 C 6.292202 9.307547 9.934870 5.628960 7.112783 25 C 4.977262 7.986183 8.992222 4.490042 6.088311 26 C 5.254878 2.374472 3.622399 2.352801 3.023928 27 C 6.417188 3.623743 2.345918 2.641596 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681719 29 C 7.825732 3.615655 2.348484 4.938827 5.162398 30 C 6.908515 2.342898 3.605784 4.790582 4.731324 31 C 5.588279 1.354314 4.064524 3.680152 3.700757 32 H 7.951315 6.957732 6.870838 4.772577 3.120538 33 H 6.798880 3.475852 4.959149 4.242346 2.136643 34 H 4.129967 4.780563 5.734732 0.975039 3.180702 35 H 2.836822 2.279381 6.220426 3.353466 4.120370 36 H 2.449981 7.227520 10.608648 6.054376 6.824111 37 H 4.422724 8.720464 11.371725 6.593333 7.268553 38 H 6.770981 10.804691 12.696571 8.003231 8.778414 39 H 7.117954 9.751424 9.779187 5.816432 7.441154 40 H 4.918271 7.366388 7.982913 3.637265 5.587839 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131606 43 H 7.345509 2.553445 4.506269 5.759951 5.464942 44 H 4.159717 2.309263 6.124344 3.357273 2.074355 45 H 3.480451 3.831553 6.766401 2.732968 2.038050 46 H 4.210510 4.649887 5.477951 2.605014 5.157841 47 H 3.467475 4.391937 6.575051 3.931240 5.952275 48 H 4.608104 3.475538 4.880065 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400903 6.393852 0.000000 9 N 9.142173 11.203714 7.629445 0.000000 10 C 1.320518 1.357098 5.688198 9.888916 0.000000 11 C 2.202635 1.319046 5.642831 11.302017 2.083065 12 C 2.424727 3.598270 3.370552 10.047369 3.463701 13 C 3.299933 4.399369 2.972979 10.018955 4.284465 14 C 4.596134 5.887068 2.477995 10.049376 5.713205 15 C 5.726452 6.913520 3.170743 10.356383 6.764268 16 C 4.676543 6.406693 1.303203 8.889422 5.947618 17 C 5.975400 8.007184 2.305106 7.757367 7.291876 18 C 5.188837 7.325039 1.377267 6.860370 6.489277 19 C 8.204557 10.327916 6.484383 1.161955 9.037670 20 C 5.575124 7.814120 2.460772 5.391486 6.785894 21 C 6.483099 8.741882 3.729976 4.830108 7.650634 22 C 7.210667 9.459038 4.874383 3.508066 8.265112 23 C 7.144375 9.338959 5.086786 2.591488 8.099632 24 C 6.326130 8.471303 4.247747 3.511163 7.281133 25 C 5.489985 7.670025 2.867019 4.833462 6.583477 26 C 4.052587 4.377411 4.430648 11.359814 4.677865 27 C 4.432776 4.465469 5.192091 11.536373 4.800260 28 C 5.526311 5.056434 6.541476 12.852861 5.662845 29 C 6.218794 5.539671 7.211679 13.937240 6.347837 30 C 5.954708 5.464548 6.689221 13.801448 6.255256 31 C 4.940249 4.905895 5.362568 12.578082 5.471475 32 H 2.099149 2.149025 6.299695 9.571797 1.081551 33 H 3.231344 2.146615 6.146476 12.253255 3.143435 34 H 3.187573 4.945537 1.946078 8.173038 4.307432 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842125 8.897607 3.348333 7.711065 8.143244 37 H 6.846203 9.068669 4.070303 5.634066 8.042653 38 H 8.040095 10.272305 5.833907 3.486967 9.063593 39 H 6.593994 8.614478 4.888416 3.493190 7.423717 40 H 5.084023 7.150195 2.517606 5.649188 6.152492 41 H 4.212687 4.502217 4.937281 10.732070 4.582514 42 H 7.168641 6.268579 8.285431 14.940509 7.177301 43 H 6.750393 6.149133 7.447539 14.710359 7.029478 44 H 3.252659 3.966348 4.092031 10.983481 4.115276 45 H 2.499606 4.181590 2.757098 9.226323 3.733250 46 H 5.616738 6.922438 2.988375 9.630102 6.632277 47 H 6.621222 7.907315 3.466603 10.528609 7.723572 48 H 6.082936 6.931984 4.178299 11.320472 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199323 4.781319 4.814832 3.912039 4.671489 18 C 6.650004 4.379671 4.270402 3.668769 4.344785 19 C 10.339996 8.969262 8.934647 8.918503 9.256075 20 C 7.357540 5.361034 5.284903 4.931626 5.474776 21 C 8.350055 6.404421 6.529802 6.143835 6.764960 22 C 9.225838 7.485398 7.597319 7.341610 7.879001 23 C 9.221972 7.678022 7.633455 7.540952 7.927165 24 C 8.330894 6.832264 6.601540 6.595637 6.864929 25 C 7.356110 5.632158 5.345023 5.233722 5.555889 26 C 3.298953 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768735 4.660625 29 C 4.694485 5.077070 4.349244 5.121834 5.100187 30 C 4.385034 4.390930 3.847891 4.419907 4.641343 31 C 3.694947 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614538 7.613451 33 H 1.081274 2.862499 3.565362 4.867867 5.896549 34 H 4.319609 2.641005 1.922197 2.495932 3.092947 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120561 5.739823 5.874177 4.948420 5.670949 37 H 8.597333 6.555509 6.819623 6.309422 7.043486 38 H 10.066364 8.347900 8.559984 8.273918 8.859049 39 H 8.575983 7.290261 6.944082 7.072389 7.207161 40 H 6.800470 5.141239 4.625507 4.606918 4.781932 41 H 3.958448 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065530 43 H 5.046052 5.072063 4.696866 5.094052 5.354547 44 H 2.737169 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037629 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429535 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484480 3.718941 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544728 7.379526 28 C 6.126220 8.528824 7.910998 11.881645 8.759516 29 C 6.573417 8.982525 8.552616 12.926350 9.551940 30 C 5.866610 8.207759 7.960503 12.739919 9.094977 31 C 4.524249 6.845511 6.606874 11.496175 7.764936 32 H 6.725864 7.877744 6.987796 8.813951 7.070892 33 H 5.727966 7.630216 7.210913 11.262518 8.065103 34 H 2.456059 4.205526 3.190601 7.111628 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080444 2.213721 6.603313 2.937508 37 H 4.826294 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647976 2.671216 3.407150 39 H 6.181639 5.880389 4.631825 2.673888 3.406765 40 H 3.774270 4.029578 2.682802 4.594298 2.149950 41 H 4.890214 7.137726 6.282736 9.783460 6.917242 42 H 7.638276 10.049651 9.629617 13.945273 10.622946 43 H 6.510045 8.764538 8.659185 13.630700 9.868275 44 H 3.390485 5.145703 5.013302 9.889693 6.133425 45 H 2.544600 3.911665 3.527762 8.134137 4.477007 46 H 2.764363 4.799046 4.188168 8.566983 5.082378 47 H 2.690587 4.481869 4.391371 9.420249 5.574250 48 H 3.434103 5.704703 5.401275 10.236052 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038608 9.082125 9.040803 7.933320 6.720640 27 C 8.709896 9.620532 9.380320 8.159962 7.072465 28 C 10.092788 11.004234 10.740706 9.499032 8.435224 29 C 10.848358 11.859515 11.722818 10.536131 9.391043 30 C 10.325779 11.436404 11.462141 10.369928 9.136571 31 C 8.970673 10.104620 10.190678 9.150101 7.885564 32 H 7.840361 8.285853 8.018264 7.258122 6.753695 33 H 9.088093 10.046865 10.095829 9.184214 8.130597 34 H 5.124170 6.015107 5.859970 4.742177 3.554199 35 H 6.800230 8.070056 8.399887 7.542157 6.167021 36 H 2.929707 4.249391 5.271432 5.282839 4.286894 37 H 1.085299 2.133442 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265336 9.061315 8.689749 7.417596 6.431388 42 H 11.926131 12.926466 12.761287 11.554239 10.430776 43 H 11.052193 12.215071 12.324290 11.278339 10.012389 44 H 7.098572 8.256953 8.569978 7.791016 6.554284 45 H 5.418197 6.521686 6.823476 6.103170 4.910161 46 H 6.438662 7.423649 7.301251 6.143071 4.914301 47 H 6.771784 7.924889 8.077513 7.111247 5.801529 48 H 7.828308 8.929713 8.929470 7.816227 6.535092 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645100 6.483822 7.257129 7.265023 33 H 3.118531 3.594316 4.004599 4.031075 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295130 8.312990 9.599299 10.021860 9.202091 37 H 8.338146 9.150198 10.519402 11.160759 10.513856 38 H 10.060639 10.644273 12.029940 12.855635 12.386496 39 H 8.159266 8.201710 9.487548 10.617612 10.592932 40 H 5.900323 6.136298 7.476974 8.482155 8.319581 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653665 4.738857 5.444903 5.226986 47 H 4.006636 4.726722 5.642015 5.964146 5.410573 48 H 2.663788 3.188634 3.929217 4.240286 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514546 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433458 4.937912 4.899510 0.000000 35 H 2.823116 7.116702 4.801458 3.496260 0.000000 36 H 7.842291 8.677262 8.559014 5.246698 5.201355 37 H 9.136177 8.297902 9.273524 5.652435 6.812389 38 H 11.039094 9.039984 10.892958 7.038725 8.940030 39 H 9.449516 7.313832 9.450629 5.027405 8.081429 40 H 7.127286 6.394582 7.532490 2.767094 5.623232 41 H 3.368335 5.285892 4.134749 3.165038 4.518034 42 H 3.389608 8.044771 4.798038 6.928784 6.055454 43 H 2.134963 8.059015 4.132742 6.554557 4.565499 44 H 2.791909 5.150434 2.706500 3.631943 2.574910 45 H 4.098062 4.579260 3.799997 2.544908 3.017898 46 H 4.248059 7.374728 6.209539 2.666758 3.061480 47 H 4.429978 8.567313 6.828813 3.905825 2.517679 48 H 3.069203 7.874701 5.717748 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310158 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297344 4.956762 4.300709 0.000000 40 H 4.757467 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816722 10.106710 7.357332 5.450498 42 H 11.084970 12.244104 13.927750 11.594662 9.501869 43 H 9.709107 11.156564 13.133679 11.554009 9.237518 44 H 6.037538 7.109353 9.066307 8.305708 6.107511 45 H 4.817812 5.517132 7.341657 6.676244 4.594671 46 H 5.810669 6.875697 8.450145 6.369323 4.032654 47 H 5.372541 6.960224 8.855905 7.529344 5.142446 48 H 6.701201 8.108443 9.920199 8.081975 5.695524 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492815 6.401561 6.062542 4.763050 4.394182 47 H 4.895078 6.879769 5.991001 4.921323 4.816771 48 H 3.550842 5.138576 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435600090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000020 -0.000014 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2363 1277. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000134 -0.000001087 -0.000000903 2 9 0.000000017 -0.000000394 -0.000000240 3 9 0.000001092 0.000001367 0.000000553 4 8 0.000000247 0.000000294 0.000000123 5 7 -0.000000611 0.000000624 0.000000481 6 7 -0.000000669 0.000000193 0.000000691 7 7 -0.000001152 0.000000952 0.000000942 8 7 0.000000059 -0.000000439 -0.000000177 9 7 -0.000000187 0.000000145 0.000000175 10 6 -0.000001215 0.000000696 0.000001321 11 6 -0.000000781 0.000000412 0.000000746 12 6 -0.000000622 -0.000000222 0.000000208 13 6 0.000000222 0.000000320 -0.000000012 14 6 0.000000251 -0.000000467 -0.000000415 15 6 0.000001022 -0.000000192 -0.000000588 16 6 0.000000112 -0.000000562 -0.000000526 17 6 -0.000000134 -0.000001145 -0.000000789 18 6 -0.000000055 -0.000000651 -0.000000559 19 6 -0.000000302 -0.000000140 0.000000159 20 6 -0.000000126 -0.000000516 -0.000000298 21 6 -0.000000402 -0.000000744 -0.000000508 22 6 -0.000000338 -0.000000651 -0.000000277 23 6 -0.000000289 -0.000000067 -0.000000152 24 6 0.000000054 0.000000092 -0.000000015 25 6 0.000000112 -0.000000155 -0.000000062 26 6 0.000000289 0.000000293 0.000000154 27 6 0.000000618 0.000000744 0.000000265 28 6 0.000000691 0.000000937 0.000000538 29 6 0.000000670 0.000000779 0.000000226 30 6 0.000000420 0.000000306 0.000000019 31 6 0.000000152 0.000000103 0.000000129 32 1 -0.000001100 0.000001013 0.000001328 33 1 -0.000000703 0.000000412 0.000000743 34 1 0.000000168 0.000000205 0.000000076 35 1 0.000000128 -0.000000570 -0.000000564 36 1 -0.000000367 -0.000001443 -0.000000896 37 1 -0.000000677 -0.000001073 -0.000000563 38 1 -0.000000691 -0.000000816 -0.000000329 39 1 0.000000295 0.000000395 0.000000188 40 1 0.000000343 0.000000121 -0.000000077 41 1 0.000000660 0.000000922 0.000000383 42 1 0.000000809 0.000000930 0.000000348 43 1 0.000000307 0.000000130 -0.000000041 44 1 -0.000000592 -0.000000279 0.000000027 45 1 -0.000000618 -0.000000229 0.000000086 46 1 0.000000984 0.000000032 -0.000000483 47 1 0.000000992 -0.000000519 -0.000000883 48 1 0.000001052 -0.000000057 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 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 0.000000211 RMS 0.000000053 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= 2.18D-11 DEPred=-2.32D-11 R=-9.40D-01 Trust test=-9.40D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.47652099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 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0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.679816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961284 7.972151 6.683890 2 9 0 -2.022718 10.800279 2.799957 3 9 0 2.363366 9.401682 -0.057873 4 8 0 1.083672 8.433649 4.451402 5 7 0 1.115796 11.188040 5.100696 6 7 0 2.092483 10.915211 5.989029 7 7 0 2.736802 12.567204 4.584380 8 7 0 -0.483741 7.382288 6.488683 9 7 0 3.757601 4.217022 11.984183 10 6 0 3.038559 11.767011 5.638111 11 6 0 1.518599 12.169531 4.271781 12 6 0 -0.113289 10.433297 5.104931 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348428 8.333687 4.370284 15 6 0 -1.349772 7.107162 3.450946 16 6 0 -1.467933 7.888966 5.800947 17 6 0 -2.181495 7.280209 8.044550 18 6 0 -0.860938 7.037301 7.767577 19 6 0 2.977486 4.699667 11.271012 20 6 0 0.126036 6.446912 8.681544 21 6 0 -0.110900 6.377426 10.061346 22 6 0 0.818119 5.803932 10.912880 23 6 0 2.015365 5.291651 10.394971 24 6 0 2.267365 5.364742 9.019358 25 6 0 1.329190 5.937552 8.175647 26 6 0 0.054298 9.652226 2.721914 27 6 0 1.172050 9.309960 1.960960 28 6 0 1.278452 9.746386 0.649449 29 6 0 0.303699 10.525245 0.045851 30 6 0 -0.815979 10.874529 0.793110 31 6 0 -0.919921 10.436965 2.102816 32 1 0 3.979968 11.816151 6.168288 33 1 0 0.898757 12.558111 3.475568 34 1 0 0.937441 8.020064 5.322185 35 1 0 -2.212717 8.960726 4.132436 36 1 0 -2.731539 7.071939 8.950881 37 1 0 -1.022405 6.792098 10.479771 38 1 0 0.629001 5.756760 11.979935 39 1 0 3.195396 4.970004 8.619766 40 1 0 1.519379 5.989257 7.109466 41 1 0 1.954086 8.706431 2.404514 42 1 0 0.422941 10.848265 -0.982148 43 1 0 -1.610942 11.481363 0.373715 44 1 0 -0.936755 11.089830 4.817266 45 1 0 -0.268735 10.108205 6.135432 46 1 0 -0.459619 6.501011 3.633325 47 1 0 -2.235840 6.493269 3.632621 48 1 0 -1.352875 7.413205 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895319 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428722 3.910759 5.599851 2.830068 0.000000 6 N 5.889396 5.207521 6.239324 3.088713 1.348142 7 N 7.615158 5.381377 5.631207 4.453852 2.190053 8 N 2.554264 5.259069 7.418986 2.777167 4.355316 9 N 9.345454 12.692572 13.184677 9.037291 10.146754 10 C 7.175843 5.882705 6.204426 4.042421 2.078711 11 C 6.595878 4.072106 5.207736 3.765400 1.346356 12 C 4.081841 3.015543 5.818298 2.420416 1.442326 13 C 4.030181 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840994 15 C 3.714445 3.809955 5.600359 2.946545 5.045222 16 C 1.736837 4.217757 7.161908 2.937455 4.248517 17 C 1.714133 6.318375 9.529201 4.990236 5.899962 18 C 2.541608 6.339320 8.787724 4.090026 5.314919 19 C 8.186564 11.574899 12.281275 8.002264 9.145363 20 C 3.981020 7.626403 9.492824 4.770566 6.023321 21 C 4.698409 8.714611 10.847428 6.093154 7.018179 22 C 6.072019 9.942502 11.648562 6.981162 7.928348 23 C 6.761970 10.214467 11.237233 6.787210 7.975335 24 C 6.292198 9.307568 9.934899 5.628991 7.112863 25 C 4.977258 7.986204 8.992250 4.490076 6.088390 26 C 5.254868 2.374471 3.622399 2.352801 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078369 1.340210 4.026917 4.681712 29 C 7.825725 3.615655 2.348484 4.938827 5.162389 30 C 6.908503 2.342898 3.605784 4.790581 4.731316 31 C 5.588265 1.354314 4.064524 3.680152 3.700749 32 H 7.951299 6.957722 6.870818 4.772583 3.120538 33 H 6.798843 3.475837 4.959166 4.242362 2.136643 34 H 4.129962 4.780562 5.734732 0.975039 3.180714 35 H 2.836820 2.279376 6.220424 3.353466 4.120371 36 H 2.449983 7.227504 10.608648 6.054371 6.824090 37 H 4.422725 8.720418 11.371689 6.593292 7.268470 38 H 6.770983 10.804661 12.696547 8.003204 8.778366 39 H 7.117950 9.751462 9.779236 5.816483 7.441274 40 H 4.918264 7.366428 7.982964 3.637334 5.587968 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859635 4.504206 2.590779 5.982507 6.131597 43 H 7.345495 2.553446 4.506269 5.759951 5.464933 44 H 4.159679 2.309262 6.124346 3.357273 2.074354 45 H 3.480424 3.831555 6.766399 2.732966 2.038050 46 H 4.210525 4.649891 5.477963 2.605012 5.157844 47 H 3.467506 4.391934 6.575052 3.931238 5.952275 48 H 4.608122 3.475543 4.880061 3.343427 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400924 6.393873 0.000000 9 N 9.142223 11.203779 7.629444 0.000000 10 C 1.320517 1.357098 5.688221 9.888983 0.000000 11 C 2.202635 1.319045 5.642846 11.302065 2.083065 12 C 2.424727 3.598270 3.370558 10.047387 3.463700 13 C 3.299929 4.399373 2.972982 10.018963 4.284464 14 C 4.596136 5.887071 2.477994 10.049374 5.713208 15 C 5.726449 6.913524 3.170733 10.356365 6.764269 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975391 8.007168 2.305106 7.757363 7.291866 18 C 5.188845 7.325046 1.377267 6.860368 6.489288 19 C 8.204606 10.327977 6.484383 1.161955 9.037735 20 C 5.575146 7.814143 2.460771 5.391484 6.785922 21 C 6.483067 8.741848 3.729970 4.830109 7.650603 22 C 7.210651 9.459022 4.874379 3.508066 8.265098 23 C 7.144417 9.339010 5.086785 2.591488 8.099687 24 C 6.326230 8.471414 4.247751 3.511161 7.281251 25 C 5.490083 7.670127 2.867025 4.833461 6.583587 26 C 4.052576 4.377408 4.430650 11.359821 4.677856 27 C 4.432761 4.465470 5.192094 11.536381 4.800250 28 C 5.526293 5.056429 6.541478 12.852869 5.662831 29 C 6.218777 5.539660 7.211680 13.937249 6.347820 30 C 5.954694 5.464534 6.689221 13.801455 6.255240 31 C 4.940237 4.905884 5.362568 12.578089 5.471462 32 H 2.099149 2.149025 6.299722 9.571878 1.081551 33 H 3.231344 2.146615 6.146487 12.253297 3.143435 34 H 3.187582 4.945557 1.946081 8.173044 4.307449 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842112 8.897585 3.348333 7.711057 8.143229 37 H 6.846120 9.068579 4.070291 5.634069 8.042566 38 H 8.040047 10.272254 5.833900 3.486968 9.063544 39 H 6.594140 8.614644 4.888423 3.493187 7.423892 40 H 5.084177 7.150354 2.517617 5.649187 6.152661 41 H 4.212672 4.502224 4.937285 10.732079 4.582508 42 H 7.168623 6.268567 8.285432 14.940518 7.177282 43 H 6.750380 6.149116 7.447538 14.710366 7.029461 44 H 3.252661 3.966344 4.092032 10.983496 4.115274 45 H 2.499609 4.181589 2.757107 9.226338 3.733251 46 H 5.616737 6.922450 2.988360 9.630077 6.632283 47 H 6.621224 7.907319 3.466596 10.528590 7.723576 48 H 6.082926 6.931981 4.178289 11.320451 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199302 4.781298 4.814823 3.912039 4.671499 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340041 8.969279 8.934655 8.918501 9.256059 20 C 7.357555 5.361036 5.284903 4.931625 5.474769 21 C 8.350018 6.404385 6.529780 6.143827 6.764961 22 C 9.225818 7.485373 7.597303 7.341603 7.878998 23 C 9.222009 7.678035 7.633460 7.540950 7.927150 24 C 8.330984 6.832313 6.601568 6.595641 6.864905 25 C 7.356195 5.632209 5.345053 5.233726 5.555864 26 C 3.298952 2.513350 1.523503 2.534425 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660628 29 C 4.694480 5.077068 4.349244 5.121833 5.100190 30 C 4.385024 4.390929 3.847890 4.419905 4.641345 31 C 3.694938 3.108595 2.562015 3.122308 3.617985 32 H 3.127292 4.449468 5.211947 6.614543 7.613452 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319626 2.641009 1.922198 2.495930 3.092938 35 H 4.923268 2.742592 2.168247 1.093959 2.155181 36 H 8.120535 5.739800 5.874168 4.948421 5.670962 37 H 8.597246 6.555436 6.819580 6.309407 7.043495 38 H 10.066313 8.347855 8.559957 8.273909 8.859051 39 H 8.576119 7.290339 6.944128 7.072396 7.207128 40 H 6.800606 5.141329 4.625565 4.606928 4.781894 41 H 3.958458 3.814230 2.720999 3.861319 3.816825 42 H 5.527203 6.124726 5.433032 6.173279 6.065532 43 H 5.046040 5.072061 4.696865 5.094050 5.354549 44 H 2.737164 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169097 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862118 4.238381 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719882 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268912 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718940 1.401057 26 C 3.860922 6.241450 5.756232 10.303395 6.767302 27 C 4.871779 7.237142 6.558568 10.544736 7.379528 28 C 6.126220 8.528821 7.910997 11.881654 8.759517 29 C 6.573415 8.982519 8.552613 12.926358 9.551940 30 C 5.866606 8.207750 7.960498 12.739927 9.094976 31 C 4.524245 6.845501 6.606868 11.496181 7.764935 32 H 6.725872 7.877738 6.987811 8.814029 7.070925 33 H 5.727960 7.630190 7.210909 11.262557 8.065113 34 H 2.456058 4.205522 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603305 2.937505 37 H 4.826284 2.740811 2.728039 4.582953 2.161410 38 H 6.864644 5.070212 4.647975 2.671216 3.407150 39 H 6.181644 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029566 2.682800 4.594299 2.149949 41 H 4.890216 7.137727 6.282738 9.783470 6.917246 42 H 7.638274 10.049646 9.629614 13.945281 10.622947 43 H 6.510040 8.764527 8.659179 13.630706 9.868273 44 H 3.390474 5.145674 5.013290 9.889707 6.133422 45 H 2.544598 3.911643 3.527755 8.134151 4.477008 46 H 2.764362 4.799053 4.188162 8.566959 5.082364 47 H 2.690592 4.481890 4.391376 9.420233 5.574246 48 H 3.434104 5.704712 5.401272 10.236033 6.523401 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038586 9.082110 9.040808 7.933347 6.720667 27 C 8.709877 9.620518 9.380326 8.159990 7.072494 28 C 10.092769 11.004220 10.740712 9.499060 8.435251 29 C 10.848338 11.859500 11.722824 10.536157 9.391068 30 C 10.325758 11.436388 11.462145 10.369953 9.136594 31 C 8.970650 10.104603 10.190681 9.150125 7.885588 32 H 7.840333 8.285844 8.018330 7.258257 6.753817 33 H 9.088055 10.046842 10.095860 9.184294 8.130672 34 H 5.124150 6.015093 5.859975 4.742206 3.554233 35 H 6.800223 8.070051 8.399888 7.542164 6.167029 36 H 2.929715 4.249394 5.271424 5.282826 4.286880 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265319 9.061303 8.689757 7.417627 6.431420 42 H 11.926111 12.926451 12.761293 11.554265 10.430801 43 H 11.052171 12.215054 12.324293 11.278362 10.012411 44 H 7.098533 8.256925 8.569988 7.791059 6.554327 45 H 5.418157 6.521658 6.823487 6.103219 4.910213 46 H 6.438658 7.423641 7.301229 6.143036 4.914267 47 H 6.771801 7.924898 8.077499 7.111213 5.801495 48 H 7.828306 8.929707 8.929453 7.816203 6.535069 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654286 5.645087 6.483803 7.257109 7.265005 33 H 3.118537 3.594331 4.004611 4.031079 3.601437 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758099 4.036573 4.993669 5.047797 4.094463 36 H 7.295122 8.312986 9.599295 10.021854 9.202081 37 H 8.338104 9.150159 10.519363 11.160719 10.513813 38 H 10.060612 10.644247 12.029914 12.855608 12.386468 39 H 8.159311 8.201759 9.487595 10.617657 10.592974 40 H 5.900375 6.136353 7.477024 8.482201 8.319624 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031721 45 H 3.458956 4.487680 5.711454 6.130628 5.424678 46 H 3.320383 3.653676 4.738868 5.444914 5.226995 47 H 4.006636 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188629 3.929213 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514532 0.000000 33 H 3.113085 4.158738 0.000000 34 H 4.433457 4.937929 4.899527 0.000000 35 H 2.823112 7.116705 4.801451 3.496261 0.000000 36 H 7.842280 8.677252 8.558983 5.246693 5.201356 37 H 9.136134 8.297815 9.273437 5.652397 6.812375 38 H 11.039066 9.039936 10.892907 7.038701 8.940023 39 H 9.449557 7.314030 9.450751 5.027451 8.081440 40 H 7.127330 6.394765 7.532612 2.767165 5.623244 41 H 3.368335 5.285882 4.134769 3.165039 4.518034 42 H 3.389609 8.044748 4.798042 6.928784 6.055450 43 H 2.134963 8.058997 4.132731 6.554556 4.565494 44 H 2.791909 5.150434 2.706493 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544910 3.017907 46 H 4.248067 7.374733 6.209552 2.666748 3.061480 47 H 4.429975 8.567318 6.828812 3.905821 2.517676 48 H 3.069206 7.874693 5.717749 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310185 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757448 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816686 10.106686 7.357384 5.450558 42 H 11.084965 12.244064 13.927724 11.594706 9.501913 43 H 9.709096 11.156521 13.133651 11.554049 9.237558 44 H 6.037506 7.109276 9.066260 8.305778 6.107588 45 H 4.817787 5.517053 7.341610 6.676319 4.594762 46 H 5.810678 6.875702 8.450142 6.369279 4.032602 47 H 5.372566 6.960258 8.855925 7.529294 5.142387 48 H 6.701214 8.108447 9.920197 8.081943 5.695490 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492825 6.401572 6.062550 4.763049 4.394181 47 H 4.895080 6.879767 5.990997 4.921319 4.816775 48 H 3.550835 5.138577 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434431708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000020 0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000135 -0.000001228 -0.000000791 2 9 -0.000000148 -0.000000252 -0.000000226 3 9 0.000000963 0.000001395 0.000000648 4 8 0.000000270 0.000000438 0.000000207 5 7 -0.000000761 -0.000000179 0.000000664 6 7 -0.000001089 0.000000808 0.000000756 7 7 -0.000000729 0.000000717 0.000001304 8 7 0.000000106 -0.000000330 -0.000000528 9 7 -0.000000319 0.000000071 0.000000208 10 6 -0.000000796 0.000000851 0.000000863 11 6 -0.000000933 0.000000645 0.000000919 12 6 -0.000000308 0.000000083 0.000000116 13 6 -0.000000030 -0.000000206 0.000000023 14 6 0.000000370 -0.000000223 -0.000000436 15 6 0.000000761 -0.000000253 -0.000000592 16 6 0.000000164 -0.000000634 -0.000000477 17 6 -0.000000346 -0.000001082 -0.000000718 18 6 -0.000000118 -0.000000698 -0.000000482 19 6 -0.000000088 0.000000059 0.000000038 20 6 -0.000000150 -0.000000520 -0.000000357 21 6 -0.000000478 -0.000000812 -0.000000321 22 6 -0.000000634 -0.000000576 -0.000000254 23 6 -0.000000105 -0.000000317 0.000000036 24 6 0.000000170 0.000000063 -0.000000003 25 6 0.000000141 -0.000000001 -0.000000213 26 6 0.000000329 0.000000302 0.000000036 27 6 0.000000545 0.000000738 0.000000358 28 6 0.000000843 0.000000976 0.000000237 29 6 0.000000671 0.000000723 0.000000324 30 6 0.000000362 0.000000322 0.000000102 31 6 0.000000302 0.000000085 -0.000000194 32 1 -0.000001197 0.000000965 0.000001294 33 1 -0.000000782 0.000000500 0.000000631 34 1 0.000000205 0.000000199 0.000000050 35 1 0.000000231 -0.000000578 -0.000000502 36 1 -0.000000403 -0.000001364 -0.000000949 37 1 -0.000000636 -0.000001153 -0.000000559 38 1 -0.000000710 -0.000000847 -0.000000300 39 1 0.000000356 0.000000420 0.000000156 40 1 0.000000399 0.000000123 -0.000000069 41 1 0.000000663 0.000000901 0.000000431 42 1 0.000000824 0.000000933 0.000000347 43 1 0.000000311 0.000000140 -0.000000040 44 1 -0.000000635 -0.000000302 0.000000100 45 1 -0.000000647 -0.000000320 0.000000061 46 1 0.000001077 0.000000010 -0.000000458 47 1 0.000001075 -0.000000502 -0.000000892 48 1 0.000001043 -0.000000091 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 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 0.000000236 RMS 0.000000062 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= 2.27D-12 DEPred=-2.68D-11 R=-8.48D-02 Trust test=-8.48D-02 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-7.41887811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635445D-03 Quartic linear search produced a step of -0.51669. Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 -0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 0.00000 -0.00000 2.61684 R51 2.04938 0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 0.00000 1.56385 A2 1.86224 0.00000 -0.00000 0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 -0.00000 0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 -0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 0.00000 1.92632 A23 1.86941 0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 -0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 -0.00000 -0.00000 1.91143 A31 1.90451 0.00000 0.00000 -0.00000 0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 -0.00000 0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 0.00000 1.89074 A39 1.98197 0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 0.00000 -0.00000 -0.00000 -0.00000 2.13899 A41 2.16197 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 -0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 0.00000 2.24680 A45 1.98998 -0.00000 -0.00000 0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 -0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 -0.00000 0.00000 2.09732 A53 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 0.00000 2.09132 A55 2.10137 -0.00000 -0.00000 0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 -0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 -0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 -0.00000 0.00000 2.07601 A74 2.13520 -0.00000 -0.00000 0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 A76 2.09788 -0.00000 -0.00000 0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 -0.00000 0.00000 -0.00000 2.12142 A78 2.08204 0.00000 -0.00000 0.00000 -0.00000 2.08204 A79 2.12106 -0.00000 -0.00000 0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 -0.00000 -0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 -0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11796 -0.00000 -0.00000 0.00000 -0.00000 3.11795 D3 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 -0.00000 0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 -0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 -0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97791 0.00000 -0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 -0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 -0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 -0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 -0.00000 -0.00000 -0.00000 -1.58682 D15 2.55026 -0.00000 -0.00000 -0.00000 -0.00000 2.55026 D16 0.50799 -0.00000 -0.00000 -0.00000 -0.00000 0.50798 D17 1.50695 0.00000 -0.00000 0.00000 -0.00000 1.50695 D18 -0.63915 -0.00000 -0.00001 0.00000 -0.00001 -0.63916 D19 -2.68143 -0.00000 -0.00001 0.00000 -0.00001 -2.68143 D20 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 -0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 0.00000 0.00000 -0.00000 0.00000 -0.00702 D27 -3.12471 0.00000 0.00000 -0.00000 0.00000 -3.12470 D28 0.01283 0.00000 -0.00000 0.00000 -0.00000 0.01282 D29 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D30 0.89636 -0.00000 -0.00000 -0.00000 -0.00000 0.89635 D31 3.01552 -0.00000 -0.00000 -0.00000 -0.00000 3.01551 D32 -1.15455 -0.00000 -0.00000 -0.00000 -0.00000 -1.15455 D33 3.02986 -0.00000 -0.00000 -0.00000 -0.00000 3.02986 D34 -1.13416 -0.00000 -0.00000 -0.00000 -0.00000 -1.13417 D35 0.97896 0.00000 -0.00000 -0.00000 -0.00000 0.97895 D36 -1.16442 -0.00000 -0.00000 -0.00000 -0.00000 -1.16442 D37 0.95474 -0.00000 -0.00000 -0.00000 -0.00000 0.95473 D38 3.06786 0.00000 -0.00000 -0.00000 -0.00000 3.06785 D39 -1.04155 0.00000 -0.00000 0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 -0.00000 -0.00000 -0.00000 1.08682 D41 -3.13241 0.00000 -0.00000 0.00000 -0.00000 -3.13241 D42 3.12619 0.00000 -0.00000 0.00000 -0.00000 3.12619 D43 -1.02862 -0.00000 -0.00000 -0.00000 -0.00000 -1.02862 D44 1.03534 0.00000 -0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 -0.00000 -0.00000 -0.00000 -0.00000 1.02089 D46 -3.13392 -0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D47 -1.06996 -0.00000 -0.00000 -0.00000 -0.00000 -1.06997 D48 -0.02020 0.00000 0.00000 0.00000 0.00000 -0.02020 D49 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D50 2.06223 -0.00000 0.00000 -0.00000 0.00000 2.06223 D51 -1.06029 -0.00000 0.00000 -0.00000 0.00000 -1.06029 D52 -2.11725 0.00000 0.00000 0.00000 0.00000 -2.11725 D53 1.04342 0.00000 0.00000 0.00000 0.00000 1.04342 D54 1.00219 0.00000 -0.00000 0.00000 -0.00000 1.00218 D55 3.09864 -0.00000 -0.00000 0.00000 -0.00000 3.09864 D56 -1.09100 0.00000 -0.00000 0.00000 -0.00000 -1.09100 D57 -1.13588 -0.00000 -0.00000 0.00000 -0.00000 -1.13589 D58 0.96057 -0.00000 -0.00000 0.00000 -0.00000 0.96057 D59 3.05411 -0.00000 -0.00000 0.00000 -0.00000 3.05411 D60 3.08133 0.00000 -0.00000 0.00000 -0.00000 3.08133 D61 -1.10540 0.00000 -0.00000 0.00000 -0.00000 -1.10540 D62 0.98814 0.00000 -0.00000 0.00000 -0.00000 0.98814 D63 2.35877 0.00000 0.00001 0.00000 0.00001 2.35879 D64 -0.80881 0.00000 0.00001 0.00000 0.00001 -0.80880 D65 -1.77705 0.00000 0.00001 0.00000 0.00001 -1.77703 D66 1.33855 0.00000 0.00001 0.00000 0.00001 1.33856 D67 0.29796 0.00000 0.00001 0.00000 0.00001 0.29797 D68 -2.86963 0.00000 0.00001 0.00000 0.00001 -2.86962 D69 -0.01263 -0.00000 0.00000 -0.00000 0.00000 -0.01263 D70 -3.13738 -0.00000 -0.00000 -0.00000 -0.00000 -3.13739 D71 3.10205 0.00000 0.00000 -0.00000 0.00000 3.10205 D72 -0.02270 0.00000 0.00000 -0.00000 0.00000 -0.02270 D73 2.87203 0.00000 0.00003 -0.00000 0.00003 2.87206 D74 -0.27223 0.00000 0.00003 -0.00000 0.00003 -0.27221 D75 -0.28725 0.00000 0.00003 -0.00000 0.00003 -0.28723 D76 2.85166 0.00000 0.00003 -0.00000 0.00003 2.85169 D77 3.12732 0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 -0.00000 0.00000 -0.03457 D79 -0.01163 -0.00000 0.00000 -0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 -0.00000 0.00000 3.10967 D81 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D82 0.00395 -0.00000 -0.00000 0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 -0.00000 0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 -0.00000 0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 -0.00000 0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 0.00000 -0.00000 0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 -0.00000 0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 -0.00000 0.00000 -0.00000 -3.12964 D93 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D94 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 -0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 -0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 -0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 -0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 -0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 -0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D104 3.13620 0.00000 -0.00000 0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 -0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 0.00000 -3.13789 D108 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 -0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 -0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.423757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961291 7.972139 6.683887 2 9 0 -2.022716 10.800288 2.799958 3 9 0 2.363357 9.401669 -0.057877 4 8 0 1.083667 8.433645 4.451399 5 7 0 1.115806 11.188032 5.100698 6 7 0 2.092487 10.915199 5.989035 7 7 0 2.736825 12.567180 4.584381 8 7 0 -0.483744 7.382295 6.488685 9 7 0 3.757611 4.217046 11.984186 10 6 0 3.038572 11.766989 5.638116 11 6 0 1.518619 12.169517 4.271780 12 6 0 -0.113285 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348433 8.333693 4.370286 15 6 0 -1.349786 7.107169 3.450946 16 6 0 -1.467937 7.888968 5.800948 17 6 0 -2.181502 7.280197 8.044547 18 6 0 -0.860942 7.037299 7.767576 19 6 0 2.977495 4.699688 11.271013 20 6 0 0.126034 6.446914 8.681544 21 6 0 -0.110917 6.377394 10.061341 22 6 0 0.818105 5.803906 10.912876 23 6 0 2.015370 5.291665 10.394972 24 6 0 2.267386 5.364790 9.019364 25 6 0 1.329208 5.937594 8.175653 26 6 0 0.054295 9.652226 2.721912 27 6 0 1.172044 9.309954 1.960957 28 6 0 1.278445 9.746379 0.649446 29 6 0 0.303696 10.525243 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436969 2.102816 32 1 0 3.979980 11.816123 6.168295 33 1 0 0.898783 12.558100 3.475564 34 1 0 0.937436 8.020063 5.322184 35 1 0 -2.212721 8.960736 4.132442 36 1 0 -2.731547 7.071922 8.950876 37 1 0 -1.022438 6.792033 10.479765 38 1 0 0.628974 5.756706 11.979928 39 1 0 3.195432 4.970084 8.619776 40 1 0 1.519409 5.989325 7.109475 41 1 0 1.954077 8.706421 2.404510 42 1 0 0.422938 10.848262 -0.982150 43 1 0 -1.610940 11.481370 0.373716 44 1 0 -0.936746 11.089837 4.817265 45 1 0 -0.268734 10.108206 6.135431 46 1 0 -0.459634 6.501015 3.633320 47 1 0 -2.235855 6.493278 3.632626 48 1 0 -1.352895 7.413213 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895330 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643133 4.240033 4.786256 0.000000 5 N 5.428736 3.910763 5.599855 2.830065 0.000000 6 N 5.889405 5.207525 6.239334 3.088714 1.348142 7 N 7.615172 5.381385 5.631207 4.453844 2.190054 8 N 2.554263 5.259070 7.418985 2.777166 4.355308 9 N 9.345456 12.692569 13.184671 9.037287 10.146733 10 C 7.175854 5.882711 6.204433 4.042416 2.078711 11 C 6.595895 4.072113 5.207734 3.765393 1.346356 12 C 4.081856 3.015544 5.818298 2.420415 1.442326 13 C 4.030187 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840993 15 C 3.714435 3.809954 5.600358 2.946547 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248518 17 C 1.714133 6.318383 9.529200 4.990239 5.899971 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574896 12.281269 8.002260 9.145343 20 C 3.981020 7.626405 9.492822 4.770565 6.023314 21 C 4.698409 8.714623 10.847436 6.093165 7.018196 22 C 6.072019 9.942512 11.648568 6.981170 7.928358 23 C 6.761971 10.214466 11.237228 6.787206 7.975318 24 C 6.292200 9.307557 9.934884 5.628975 7.112821 25 C 4.977260 7.986194 8.992236 4.490059 6.088349 26 C 5.254873 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681715 29 C 7.825729 3.615655 2.348484 4.938827 5.162394 30 C 6.908510 2.342898 3.605784 4.790581 4.731320 31 C 5.588272 1.354314 4.064524 3.680152 3.700754 32 H 7.951307 6.957728 6.870828 4.772579 3.120538 33 H 6.798863 3.475846 4.959157 4.242354 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180708 35 H 2.836821 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227513 10.608647 6.054374 6.824101 37 H 4.422724 8.720442 11.371707 6.593312 7.268512 38 H 6.770982 10.804676 12.696558 8.003218 8.778389 39 H 7.117952 9.751443 9.779211 5.816457 7.441212 40 H 4.918267 7.366408 7.982938 3.637299 5.587902 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859639 4.504206 2.590779 5.982507 6.131602 43 H 7.345503 2.553446 4.506269 5.759951 5.464938 44 H 4.159699 2.309263 6.124345 3.357273 2.074354 45 H 3.480438 3.831554 6.766400 2.732967 2.038050 46 H 4.210517 4.649889 5.477957 2.605013 5.157842 47 H 3.467490 4.391936 6.575051 3.931239 5.952275 48 H 4.608113 3.475541 4.880063 3.343432 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400912 6.393862 0.000000 9 N 9.142195 11.203743 7.629445 0.000000 10 C 1.320518 1.357098 5.688209 9.888946 0.000000 11 C 2.202635 1.319046 5.642838 11.302039 2.083065 12 C 2.424727 3.598270 3.370555 10.047377 3.463701 13 C 3.299931 4.399371 2.972980 10.018959 4.284464 14 C 4.596135 5.887069 2.477995 10.049375 5.713207 15 C 5.726450 6.913522 3.170738 10.356375 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975395 8.007176 2.305106 7.757365 7.291871 18 C 5.188840 7.325042 1.377267 6.860369 6.489282 19 C 8.204580 10.327943 6.484383 1.161955 9.037699 20 C 5.575134 7.814130 2.460772 5.391485 6.785906 21 C 6.483082 8.741864 3.729973 4.830108 7.650617 22 C 7.210658 9.459028 4.874381 3.508066 8.265103 23 C 7.144394 9.338982 5.086785 2.591488 8.099657 24 C 6.326178 8.471355 4.247749 3.511162 7.281189 25 C 5.490032 7.670073 2.867022 4.833462 6.583529 26 C 4.052582 4.377410 4.430649 11.359817 4.677861 27 C 4.432769 4.465469 5.192092 11.536377 4.800255 28 C 5.526302 5.056432 6.541477 12.852865 5.662839 29 C 6.218786 5.539666 7.211679 13.937244 6.347829 30 C 5.954702 5.464541 6.689221 13.801451 6.255249 31 C 4.940244 4.905890 5.362568 12.578085 5.471469 32 H 2.099149 2.149025 6.299707 9.571834 1.081551 33 H 3.231344 2.146615 6.146481 12.253274 3.143435 34 H 3.187577 4.945546 1.946079 8.173041 4.307440 35 H 5.079535 6.140740 3.321554 10.945197 6.141513 36 H 6.842118 8.897596 3.348333 7.711061 8.143236 37 H 6.846161 9.068624 4.070297 5.634067 8.042609 38 H 8.040070 10.272278 5.833903 3.486967 9.063567 39 H 6.594064 8.614558 4.888419 3.493189 7.423801 40 H 5.084098 7.150272 2.517612 5.649188 6.152573 41 H 4.212680 4.502220 4.937283 10.732074 4.582511 42 H 7.168633 6.268574 8.285431 14.940513 7.177292 43 H 6.750387 6.149125 7.447539 14.710363 7.029470 44 H 3.252660 3.966346 4.092032 10.983488 4.115275 45 H 2.499607 4.181590 2.757102 9.226330 3.733250 46 H 5.616737 6.922443 2.988368 9.630090 6.632280 47 H 6.621223 7.907317 3.466600 10.528600 7.723574 48 H 6.082932 6.931982 4.178294 11.320462 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502948 2.479451 17 C 7.199313 4.781309 4.814828 3.912039 4.671494 18 C 6.650004 4.379667 4.270400 3.668769 4.344784 19 C 10.340016 8.969270 8.934651 8.918502 9.256067 20 C 7.357546 5.361035 5.284903 4.931625 5.474773 21 C 8.350036 6.404403 6.529791 6.143831 6.764961 22 C 9.225827 7.485385 7.597311 7.341607 7.879000 23 C 9.221989 7.678028 7.633457 7.540951 7.927158 24 C 8.330937 6.832288 6.601554 6.595639 6.864918 25 C 7.356151 5.632182 5.345038 5.233724 5.555877 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531399 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660626 29 C 4.694483 5.077069 4.349244 5.121834 5.100188 30 C 4.385030 4.390930 3.847890 4.419906 4.641344 31 C 3.694944 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565364 4.867866 5.896551 34 H 4.319617 2.641007 1.922198 2.495931 3.092943 35 H 4.923269 2.742590 2.168246 1.093959 2.155181 36 H 8.120549 5.739812 5.874172 4.948421 5.670955 37 H 8.597289 6.555473 6.819602 6.309415 7.043491 38 H 10.066338 8.347877 8.559971 8.273914 8.859050 39 H 8.576048 7.290299 6.944104 7.072393 7.207145 40 H 6.800536 5.141283 4.625535 4.606923 4.781913 41 H 3.958453 3.814231 2.720998 3.861318 3.816824 42 H 5.527207 6.124726 5.433032 6.173280 6.065531 43 H 5.046047 5.072062 4.696866 5.094051 5.354548 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037634 4.212890 2.775800 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862119 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719885 3.028173 2.501873 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940815 3.761741 2.452864 2.422912 25 C 4.155852 3.760964 2.484479 3.718941 1.401057 26 C 3.860923 6.241454 5.756234 10.303391 6.767302 27 C 4.871779 7.237143 6.558568 10.544731 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982522 8.552614 12.926354 9.551940 30 C 5.866608 8.207755 7.960501 12.739923 9.094976 31 C 4.524247 6.845507 6.606871 11.496178 7.764936 32 H 6.725867 7.877740 6.987802 8.813986 7.070906 33 H 5.727963 7.630204 7.210911 11.262536 8.065107 34 H 2.456058 4.205524 3.190601 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603309 2.937506 37 H 4.826289 2.740806 2.728040 4.582952 2.161410 38 H 6.864647 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880385 4.631824 2.673887 3.406765 40 H 3.774272 4.029572 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783464 6.917244 42 H 7.638275 10.049649 9.629615 13.945277 10.622946 43 H 6.510042 8.764533 8.659182 13.630703 9.868274 44 H 3.390480 5.145689 5.013296 9.889700 6.133423 45 H 2.544599 3.911654 3.527758 8.134143 4.477007 46 H 2.764363 4.799049 4.188165 8.566972 5.082372 47 H 2.690589 4.481880 4.391374 9.420242 5.574248 48 H 3.434104 5.704707 5.401273 10.236043 6.523406 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038597 9.082117 9.040805 7.933333 6.720653 27 C 8.709887 9.620525 9.380323 8.159975 7.072479 28 C 10.092778 11.004227 10.740709 9.499045 8.435237 29 C 10.848348 11.859508 11.722820 10.536144 9.391055 30 C 10.325768 11.436396 11.462143 10.369940 9.136582 31 C 8.970662 10.104611 10.190679 9.150113 7.885576 32 H 7.840346 8.285846 8.018294 7.258186 6.753753 33 H 9.088074 10.046853 10.095843 9.184252 8.130633 34 H 5.124160 6.015100 5.859972 4.742191 3.554215 35 H 6.800227 8.070053 8.399888 7.542161 6.167025 36 H 2.929711 4.249393 5.271428 5.282833 4.286887 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265327 9.061309 8.689752 7.417611 6.431403 42 H 11.926121 12.926458 12.761290 11.554251 10.430788 43 H 11.052182 12.215063 12.324291 11.278351 10.012400 44 H 7.098553 8.256939 8.569983 7.791037 6.554305 45 H 5.418177 6.521672 6.823481 6.103193 4.910187 46 H 6.438660 7.423646 7.301241 6.143054 4.914284 47 H 6.771793 7.924894 8.077507 7.111231 5.801513 48 H 7.828307 8.929710 8.929462 7.816216 6.535081 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654291 5.645094 6.483813 7.257120 7.265015 33 H 3.118535 3.594324 4.004605 4.031078 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047800 4.094465 36 H 7.295126 8.312988 9.599297 10.021858 9.202086 37 H 8.338125 9.150178 10.519382 11.160739 10.513835 38 H 10.060625 10.644260 12.029927 12.855621 12.386482 39 H 8.159288 8.201734 9.487571 10.617634 10.592952 40 H 5.900349 6.136325 7.476999 8.482177 8.319602 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320378 3.653670 4.738862 5.444909 5.226990 47 H 4.006636 4.726723 5.642015 5.964145 5.410572 48 H 2.663787 3.188632 3.929215 4.240286 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514539 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937919 4.899518 0.000000 35 H 2.823115 7.116704 4.801455 3.496261 0.000000 36 H 7.842286 8.677257 8.558999 5.246695 5.201356 37 H 9.136156 8.297857 9.273481 5.652416 6.812382 38 H 11.039080 9.039958 10.892931 7.038713 8.940026 39 H 9.449536 7.313926 9.450688 5.027428 8.081435 40 H 7.127308 6.394670 7.532549 2.767129 5.623238 41 H 3.368335 5.285887 4.134759 3.165038 4.518034 42 H 3.389608 8.044760 4.798041 6.928784 6.055452 43 H 2.134963 8.059007 4.132738 6.554556 4.565497 44 H 2.791909 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799995 2.544909 3.017902 46 H 4.248063 7.374730 6.209546 2.666753 3.061480 47 H 4.429977 8.567315 6.828813 3.905823 2.517678 48 H 3.069205 7.874697 5.717749 3.760573 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310171 0.000000 38 H 4.711481 2.459584 0.000000 39 H 6.297335 4.956762 4.300709 0.000000 40 H 4.757457 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816703 10.106698 7.357357 5.450527 42 H 11.084968 12.244084 13.927737 11.594683 9.501890 43 H 9.709102 11.156543 13.133665 11.554028 9.237538 44 H 6.037523 7.109315 9.066284 8.305743 6.107549 45 H 4.817800 5.517093 7.341633 6.676281 4.594715 46 H 5.810673 6.875700 8.450144 6.369302 4.032629 47 H 5.372553 6.960241 8.855915 7.529320 5.142418 48 H 6.701207 8.108445 9.920198 8.081959 5.695507 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492820 6.401566 6.062546 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921321 4.816773 48 H 3.550839 5.138577 4.553026 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435154827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000009 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2844 2413. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000130 -0.000001152 -0.000000824 2 9 -0.000000111 -0.000000315 -0.000000201 3 9 0.000001013 0.000001388 0.000000614 4 8 0.000000258 0.000000359 0.000000193 5 7 -0.000000714 0.000000193 0.000000710 6 7 -0.000000901 0.000000474 0.000000607 7 7 -0.000000857 0.000000868 0.000001264 8 7 0.000000071 -0.000000377 -0.000000399 9 7 -0.000000268 0.000000118 0.000000174 10 6 -0.000001008 0.000000829 0.000001039 11 6 -0.000000858 0.000000431 0.000000771 12 6 -0.000000420 -0.000000027 0.000000177 13 6 0.000000093 0.000000024 -0.000000001 14 6 0.000000303 -0.000000349 -0.000000422 15 6 0.000000886 -0.000000210 -0.000000584 16 6 0.000000186 -0.000000613 -0.000000486 17 6 -0.000000285 -0.000001109 -0.000000733 18 6 -0.000000088 -0.000000661 -0.000000539 19 6 -0.000000071 -0.000000121 0.000000221 20 6 -0.000000121 -0.000000532 -0.000000293 21 6 -0.000000478 -0.000000744 -0.000000462 22 6 -0.000000591 -0.000000559 -0.000000220 23 6 -0.000000196 -0.000000194 -0.000000070 24 6 0.000000130 0.000000075 -0.000000131 25 6 0.000000078 -0.000000055 -0.000000172 26 6 0.000000287 0.000000304 0.000000121 27 6 0.000000595 0.000000742 0.000000294 28 6 0.000000769 0.000000967 0.000000362 29 6 0.000000671 0.000000748 0.000000291 30 6 0.000000404 0.000000311 0.000000042 31 6 0.000000282 0.000000081 -0.000000077 32 1 -0.000001169 0.000000988 0.000001306 33 1 -0.000000777 0.000000480 0.000000640 34 1 0.000000185 0.000000209 0.000000051 35 1 0.000000179 -0.000000573 -0.000000535 36 1 -0.000000374 -0.000001400 -0.000000933 37 1 -0.000000634 -0.000001103 -0.000000558 38 1 -0.000000685 -0.000000823 -0.000000277 39 1 0.000000346 0.000000374 0.000000172 40 1 0.000000366 0.000000103 -0.000000066 41 1 0.000000664 0.000000912 0.000000410 42 1 0.000000815 0.000000929 0.000000355 43 1 0.000000306 0.000000134 -0.000000039 44 1 -0.000000632 -0.000000283 0.000000056 45 1 -0.000000640 -0.000000277 0.000000075 46 1 0.000001031 0.000000019 -0.000000473 47 1 0.000001040 -0.000000507 -0.000000890 48 1 0.000001048 -0.000000075 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001400 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 0.000000189 RMS 0.000000034 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -3.27D-11 DEPred=-2.42D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.73128973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 -0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 -0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.192754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972149 6.683889 2 9 0 -2.022720 10.800278 2.799954 3 9 0 2.363368 9.401683 -0.057871 4 8 0 1.083670 8.433649 4.451401 5 7 0 1.115795 11.188037 5.100699 6 7 0 2.092478 10.915207 5.989036 7 7 0 2.736807 12.567197 4.584388 8 7 0 -0.483742 7.382288 6.488681 9 7 0 3.757606 4.217028 11.984182 10 6 0 3.038558 11.767004 5.638121 11 6 0 1.518603 12.169527 4.271785 12 6 0 -0.113292 10.433297 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348430 8.333687 4.370283 15 6 0 -1.349775 7.107162 3.450945 16 6 0 -1.467935 7.888965 5.800946 17 6 0 -2.181496 7.280208 8.044550 18 6 0 -0.860939 7.037301 7.767575 19 6 0 2.977490 4.699673 11.271010 20 6 0 0.126036 6.446913 8.681542 21 6 0 -0.110898 6.377429 10.061345 22 6 0 0.818122 5.803937 10.912879 23 6 0 2.015368 5.291655 10.394969 24 6 0 2.267366 5.364744 9.019356 25 6 0 1.329191 5.937553 8.175645 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172050 9.309960 1.960960 28 6 0 1.278453 9.746387 0.649449 29 6 0 0.303701 10.525246 0.045850 30 6 0 -0.815978 10.874529 0.793108 31 6 0 -0.919922 10.436964 2.102814 32 1 0 3.979965 11.816141 6.168300 33 1 0 0.898765 12.558109 3.475570 34 1 0 0.937439 8.020064 5.322185 35 1 0 -2.212720 8.960726 4.132436 36 1 0 -2.731539 7.071938 8.950881 37 1 0 -1.022402 6.792102 10.479771 38 1 0 0.629006 5.756766 11.979935 39 1 0 3.195397 4.970005 8.619764 40 1 0 1.519378 5.989255 7.109464 41 1 0 1.954085 8.706432 2.404515 42 1 0 0.422943 10.848265 -0.982148 43 1 0 -1.610941 11.481363 0.373713 44 1 0 -0.936755 11.089832 4.817263 45 1 0 -0.268742 10.108205 6.135430 46 1 0 -0.459622 6.501012 3.633323 47 1 0 -2.235842 6.493269 3.632621 48 1 0 -1.352879 7.413206 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895321 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643129 4.240033 4.786256 0.000000 5 N 5.428721 3.910763 5.599852 2.830066 0.000000 6 N 5.889391 5.207524 6.239328 3.088712 1.348142 7 N 7.615157 5.381385 5.631208 4.453848 2.190054 8 N 2.554264 5.259071 7.418985 2.777166 4.355312 9 N 9.345455 12.692572 13.184672 9.037290 10.146746 10 C 7.175839 5.882711 6.204430 4.042418 2.078711 11 C 6.595879 4.072112 5.207736 3.765397 1.346356 12 C 4.081841 3.015544 5.818297 2.420416 1.442326 13 C 4.030181 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875935 2.435505 3.840993 15 C 3.714445 3.809954 5.600360 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248516 17 C 1.714133 6.318377 9.529200 4.990236 5.899958 18 C 2.541608 6.339322 8.787723 4.090025 5.314915 19 C 8.186564 11.574899 12.281270 8.002262 9.145355 20 C 3.981020 7.626404 9.492822 4.770564 6.023315 21 C 4.698409 8.714612 10.847425 6.093152 7.018171 22 C 6.072019 9.942503 11.648558 6.981160 7.928340 23 C 6.761970 10.214467 11.237229 6.787208 7.975327 24 C 6.292198 9.307569 9.934895 5.628990 7.112856 25 C 4.977258 7.986205 8.992248 4.490075 6.088384 26 C 5.254869 2.374472 3.622399 2.352800 3.023925 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825726 3.615655 2.348484 4.938827 5.162392 30 C 6.908506 2.342898 3.605784 4.790581 4.731319 31 C 5.588267 1.354314 4.064524 3.680152 3.700753 32 H 7.951293 6.957727 6.870823 4.772580 3.120538 33 H 6.798847 3.475846 4.959163 4.242359 2.136643 34 H 4.129961 4.780563 5.734731 0.975039 3.180711 35 H 2.836820 2.279377 6.220425 3.353466 4.120371 36 H 2.449983 7.227506 10.608647 6.054370 6.824086 37 H 4.422725 8.720419 11.371686 6.593289 7.268463 38 H 6.770983 10.804662 12.696543 8.003202 8.778357 39 H 7.117950 9.751462 9.779232 5.816482 7.441268 40 H 4.918264 7.366429 7.982961 3.637334 5.587964 41 H 6.558435 4.511712 2.591184 2.240931 3.759056 42 H 8.859637 4.504206 2.590779 5.982507 6.131600 43 H 7.345498 2.553446 4.506269 5.759951 5.464937 44 H 4.159683 2.309263 6.124344 3.357273 2.074354 45 H 3.480421 3.831555 6.766399 2.732968 2.038050 46 H 4.210525 4.649890 5.477963 2.605012 5.157843 47 H 3.467506 4.391934 6.575053 3.931239 5.952275 48 H 4.608122 3.475542 4.880064 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393868 0.000000 9 N 9.142211 11.203762 7.629445 0.000000 10 C 1.320517 1.357098 5.688215 9.888966 0.000000 11 C 2.202635 1.319046 5.642843 11.302054 2.083065 12 C 2.424727 3.598270 3.370558 10.047385 3.463701 13 C 3.299930 4.399373 2.972981 10.018962 4.284464 14 C 4.596134 5.887071 2.477994 10.049374 5.713207 15 C 5.726449 6.913524 3.170733 10.356367 6.764268 16 C 4.676544 6.406693 1.303203 8.889421 5.947619 17 C 5.975383 8.007163 2.305106 7.757364 7.291858 18 C 5.188837 7.325039 1.377267 6.860369 6.489279 19 C 8.204594 10.327961 6.484383 1.161955 9.037718 20 C 5.575136 7.814133 2.460772 5.391485 6.785910 21 C 6.483054 8.741836 3.729970 4.830109 7.650588 22 C 7.210638 9.459008 4.874379 3.508067 8.265082 23 C 7.144406 9.338995 5.086785 2.591488 8.099671 24 C 6.326220 8.471401 4.247752 3.511162 7.281237 25 C 5.490074 7.670117 2.867025 4.833462 6.583576 26 C 4.052579 4.377411 4.430649 11.359819 4.677859 27 C 4.432764 4.465471 5.192092 11.536378 4.800253 28 C 5.526297 5.056432 6.541477 12.852866 5.662835 29 C 6.218782 5.539666 7.211680 13.937246 6.347826 30 C 5.954699 5.464541 6.689221 13.801453 6.255247 31 C 4.940241 4.905890 5.362568 12.578088 5.471468 32 H 2.099149 2.149024 6.299713 9.571857 1.081551 33 H 3.231344 2.146615 6.146486 12.253288 3.143435 34 H 3.187579 4.945552 1.946080 8.173043 4.307444 35 H 5.079536 6.140741 3.321554 10.945198 6.141514 36 H 6.842103 8.897580 3.348333 7.711058 8.143220 37 H 6.846107 9.068567 4.070291 5.634069 8.042551 38 H 8.040033 10.272239 5.833900 3.486968 9.063526 39 H 6.594132 8.614632 4.888423 3.493188 7.423879 40 H 5.084172 7.150346 2.517618 5.649188 6.152653 41 H 4.212675 4.502222 4.937283 10.732075 4.582509 42 H 7.168628 6.268574 8.285431 14.940515 7.177289 43 H 6.750385 6.149125 7.447539 14.710365 7.029468 44 H 3.252660 3.966345 4.092034 10.983496 4.115275 45 H 2.499608 4.181589 2.757107 9.226339 3.733251 46 H 5.616735 6.922448 2.988361 9.630079 6.632281 47 H 6.621222 7.907319 3.466596 10.528592 7.723574 48 H 6.082928 6.931983 4.178290 11.320453 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438837 2.965320 2.520202 1.502948 2.479452 17 C 7.199300 4.781297 4.814823 3.912039 4.671500 18 C 6.650001 4.379663 4.270398 3.668768 4.344783 19 C 10.340030 8.969277 8.934654 8.918502 9.256060 20 C 7.357548 5.361035 5.284902 4.931625 5.474770 21 C 8.350010 6.404383 6.529778 6.143827 6.764962 22 C 9.225808 7.485371 7.597301 7.341603 7.879000 23 C 9.222000 7.678033 7.633459 7.540950 7.927151 24 C 8.330975 6.832313 6.601567 6.595641 6.864906 25 C 7.356188 5.632208 5.345052 5.233726 5.555865 26 C 3.298955 2.513350 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620879 3.664965 28 C 4.364699 4.718061 3.806380 4.768736 4.660629 29 C 4.694484 5.077068 4.349244 5.121834 5.100190 30 C 4.385030 4.390930 3.847890 4.419906 4.641345 31 C 3.694944 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565367 4.867868 5.896555 34 H 4.319622 2.641009 1.922198 2.495931 3.092939 35 H 4.923270 2.742591 2.168247 1.093959 2.155181 36 H 8.120533 5.739799 5.874167 4.948421 5.670962 37 H 8.597238 6.555433 6.819578 6.309407 7.043496 38 H 10.066303 8.347853 8.559955 8.273909 8.859053 39 H 8.576110 7.290338 6.944127 7.072397 7.207129 40 H 6.800601 5.141330 4.625565 4.606928 4.781894 41 H 3.958456 3.814230 2.720999 3.861319 3.816826 42 H 5.527207 6.124726 5.433032 6.173280 6.065533 43 H 5.046047 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304061 1.091687 2.177098 2.725874 4.169095 46 H 6.037638 4.212890 2.775800 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698430 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719882 3.028176 2.501873 3.717028 1.401720 22 C 5.975388 4.405042 3.772713 2.451638 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940812 3.761741 2.452865 2.422912 25 C 4.155854 3.760961 2.484479 3.718941 1.401057 26 C 3.860923 6.241450 5.756232 10.303393 6.767301 27 C 4.871779 7.237142 6.558567 10.544733 7.379527 28 C 6.126220 8.528821 7.910996 11.881650 8.759516 29 C 6.573416 8.982520 8.552613 12.926356 9.551939 30 C 5.866607 8.207752 7.960499 12.739925 9.094975 31 C 4.524246 6.845502 6.606869 11.496180 7.764935 32 H 6.725867 7.877728 6.987800 8.814007 7.070910 33 H 5.727962 7.630191 7.210907 11.262549 8.065109 34 H 2.456058 4.205521 3.190599 7.111634 3.797165 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740812 2.728039 4.582953 2.161410 38 H 6.864644 5.070212 4.647975 2.671217 3.407150 39 H 6.181644 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029567 2.682800 4.594299 2.149949 41 H 4.890216 7.137726 6.282736 9.783466 6.917244 42 H 7.638275 10.049647 9.629614 13.945278 10.622946 43 H 6.510041 8.764529 8.659180 13.630705 9.868273 44 H 3.390477 5.145677 5.013292 9.889707 6.133423 45 H 2.544597 3.911641 3.527754 8.134152 4.477008 46 H 2.764362 4.799054 4.188163 8.566962 5.082366 47 H 2.690591 4.481891 4.391376 9.420234 5.574247 48 H 3.434104 5.704713 5.401272 10.236035 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400414 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038585 9.082108 9.040806 7.933345 6.720666 27 C 8.709875 9.620515 9.380324 8.159988 7.072492 28 C 10.092767 11.004217 10.740709 9.499057 8.435249 29 C 10.848336 11.859498 11.722821 10.536155 9.391066 30 C 10.325757 11.436387 11.462144 10.369952 9.136594 31 C 8.970650 10.104602 10.190681 9.150124 7.885588 32 H 7.840315 8.285824 8.018310 7.258239 6.753802 33 H 9.088050 10.046835 10.095852 9.184287 8.130667 34 H 5.124148 6.015091 5.859974 4.742205 3.554231 35 H 6.800223 8.070051 8.399888 7.542164 6.167029 36 H 2.929715 4.249395 5.271425 5.282826 4.286880 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406649 2.155756 1.084773 2.148515 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265315 9.061299 8.689753 7.417623 6.431417 42 H 11.926110 12.926449 12.761290 11.554263 10.430799 43 H 11.052171 12.215054 12.324292 11.278362 10.012411 44 H 7.098534 8.256925 8.569988 7.791060 6.554329 45 H 5.418155 6.521657 6.823488 6.103220 4.910215 46 H 6.438660 7.423643 7.301231 6.143038 4.914268 47 H 6.771802 7.924900 8.077501 7.111214 5.801496 48 H 7.828307 8.929708 8.929455 7.816204 6.535070 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654290 5.645091 6.483808 7.257116 7.265012 33 H 3.118539 3.594329 4.004610 4.031081 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036575 4.993670 5.047799 4.094465 36 H 7.295122 8.312986 9.599295 10.021855 9.202083 37 H 8.338103 9.150157 10.519361 11.160717 10.513813 38 H 10.060610 10.644244 12.029911 12.855606 12.386467 39 H 8.159310 8.201756 9.487592 10.617655 10.592973 40 H 5.900375 6.136351 7.477023 8.482200 8.319624 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962244 4.031720 45 H 3.458956 4.487681 5.711454 6.130628 5.424678 46 H 3.320381 3.653675 4.738867 5.444913 5.226994 47 H 4.006636 4.726724 5.642017 5.964146 5.410571 48 H 2.663787 3.188632 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937923 4.899524 0.000000 35 H 2.823114 7.116705 4.801455 3.496261 0.000000 36 H 7.842282 8.677240 8.558984 5.246692 5.201356 37 H 9.136134 8.297797 9.273432 5.652394 6.812374 38 H 11.039065 9.039914 10.892899 7.038699 8.940022 39 H 9.449557 7.314014 9.450744 5.027451 8.081441 40 H 7.127331 6.394754 7.532608 2.767165 5.623245 41 H 3.368335 5.285883 4.134765 3.165038 4.518034 42 H 3.389608 8.044756 4.798044 6.928784 6.055452 43 H 2.134963 8.059005 4.132739 6.554556 4.565496 44 H 2.791908 5.150434 2.706494 3.631945 2.574910 45 H 4.098062 4.579262 3.799994 2.544911 3.017904 46 H 4.248065 7.374730 6.209552 2.666749 3.061480 47 H 4.429976 8.567316 6.828815 3.905821 2.517677 48 H 3.069206 7.874695 5.717752 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310186 0.000000 38 H 4.711486 2.459585 0.000000 39 H 6.297327 4.956762 4.300710 0.000000 40 H 4.757448 4.296996 4.956642 2.475665 0.000000 41 H 8.214715 8.816682 10.106682 7.357381 5.450556 42 H 11.084966 12.244063 13.927721 11.594703 9.501912 43 H 9.709098 11.156521 13.133650 11.554048 9.237558 44 H 6.037509 7.109277 9.066260 8.305779 6.107590 45 H 4.817785 5.517050 7.341608 6.676321 4.594764 46 H 5.810679 6.875704 8.450144 6.369280 4.032603 47 H 5.372566 6.960259 8.855927 7.529295 5.142387 48 H 6.701214 8.108448 9.920199 8.081944 5.695491 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563513 7.189301 6.073257 1.774091 0.000000 46 H 3.492825 6.401571 6.062549 4.763050 4.394181 47 H 4.895081 6.879769 5.990999 4.921320 4.816773 48 H 3.550838 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435174873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000014 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1333 708. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 -0.000001169 -0.000000870 2 9 0.000000006 -0.000000324 -0.000000276 3 9 0.000001032 0.000001375 0.000000597 4 8 0.000000253 0.000000425 0.000000160 5 7 -0.000000643 0.000000377 0.000000429 6 7 -0.000000845 0.000000447 0.000000974 7 7 -0.000001260 0.000000807 0.000001033 8 7 0.000000132 -0.000000399 -0.000000289 9 7 -0.000000216 0.000000034 0.000000268 10 6 -0.000000893 0.000000708 0.000001075 11 6 -0.000000796 0.000000649 0.000000671 12 6 -0.000000534 -0.000000039 0.000000142 13 6 0.000000075 -0.000000070 -0.000000013 14 6 0.000000370 -0.000000285 -0.000000435 15 6 0.000000823 -0.000000252 -0.000000627 16 6 0.000000015 -0.000000548 -0.000000550 17 6 -0.000000134 -0.000001109 -0.000000805 18 6 -0.000000103 -0.000000741 -0.000000379 19 6 -0.000000470 0.000000227 -0.000000233 20 6 -0.000000166 -0.000000477 -0.000000463 21 6 -0.000000361 -0.000000855 -0.000000290 22 6 -0.000000308 -0.000000706 -0.000000346 23 6 -0.000000155 -0.000000250 -0.000000028 24 6 0.000000082 0.000000062 0.000000267 25 6 0.000000215 -0.000000098 -0.000000056 26 6 0.000000335 0.000000323 -0.000000004 27 6 0.000000549 0.000000746 0.000000349 28 6 0.000000799 0.000000944 0.000000369 29 6 0.000000676 0.000000746 0.000000272 30 6 0.000000340 0.000000326 0.000000127 31 6 0.000000149 0.000000106 -0.000000027 32 1 -0.000001111 0.000000975 0.000001348 33 1 -0.000000649 0.000000394 0.000000821 34 1 0.000000181 0.000000182 0.000000092 35 1 0.000000222 -0.000000566 -0.000000517 36 1 -0.000000424 -0.000001389 -0.000000911 37 1 -0.000000693 -0.000001127 -0.000000553 38 1 -0.000000724 -0.000000830 -0.000000391 39 1 0.000000268 0.000000457 0.000000166 40 1 0.000000387 0.000000128 -0.000000094 41 1 0.000000649 0.000000912 0.000000401 42 1 0.000000823 0.000000938 0.000000325 43 1 0.000000318 0.000000135 -0.000000043 44 1 -0.000000597 -0.000000321 0.000000099 45 1 -0.000000627 -0.000000296 0.000000091 46 1 0.000001059 0.000000015 -0.000000459 47 1 0.000001049 -0.000000507 -0.000000883 48 1 0.000001043 -0.000000080 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000054 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= 7.73D-12 DEPred=-7.19D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.06181510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 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0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 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0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.707993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961293 7.972136 6.683887 2 9 0 -2.022715 10.800293 2.799959 3 9 0 2.363352 9.401663 -0.057881 4 8 0 1.083666 8.433644 4.451398 5 7 0 1.115811 11.188030 5.100696 6 7 0 2.092491 10.915197 5.989034 7 7 0 2.736833 12.567173 4.584376 8 7 0 -0.483744 7.382298 6.488687 9 7 0 3.757613 4.217052 11.984188 10 6 0 3.038579 11.766983 5.638113 11 6 0 1.518626 12.169512 4.271777 12 6 0 -0.113282 10.433299 5.104930 13 6 0 -0.057446 9.194438 4.170707 14 6 0 -1.348435 8.333696 4.370288 15 6 0 -1.349792 7.107172 3.450948 16 6 0 -1.467938 7.888971 5.800950 17 6 0 -2.181504 7.280193 8.044546 18 6 0 -0.860944 7.037299 7.767577 19 6 0 2.977497 4.699694 11.271015 20 6 0 0.126033 6.446915 8.681545 21 6 0 -0.110927 6.377374 10.061340 22 6 0 0.818096 5.803888 10.912874 23 6 0 2.015372 5.291669 10.394973 24 6 0 2.267396 5.364814 9.019368 25 6 0 1.329217 5.937616 8.175657 26 6 0 0.054294 9.652225 2.721911 27 6 0 1.172041 9.309950 1.960955 28 6 0 1.278442 9.746375 0.649443 29 6 0 0.303694 10.525241 0.045847 30 6 0 -0.815980 10.874533 0.793109 31 6 0 -0.919921 10.436970 2.102816 32 1 0 3.979987 11.816115 6.168292 33 1 0 0.898791 12.558096 3.475560 34 1 0 0.937435 8.020063 5.322184 35 1 0 -2.212721 8.960742 4.132446 36 1 0 -2.731551 7.071917 8.950874 37 1 0 -1.022457 6.791995 10.479762 38 1 0 0.628957 5.756672 11.979924 39 1 0 3.195450 4.970124 8.619782 40 1 0 1.519426 5.989361 7.109482 41 1 0 1.954073 8.706416 2.404508 42 1 0 0.422936 10.848260 -0.982151 43 1 0 -1.610939 11.481373 0.373716 44 1 0 -0.936742 11.089839 4.817266 45 1 0 -0.268731 10.108207 6.135431 46 1 0 -0.459640 6.501018 3.633319 47 1 0 -2.235861 6.493282 3.632630 48 1 0 -1.352904 7.413216 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895334 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428742 3.910764 5.599856 2.830065 0.000000 6 N 5.889411 5.207525 6.239337 3.088715 1.348142 7 N 7.615179 5.381385 5.631207 4.453842 2.190053 8 N 2.554263 5.259071 7.418985 2.777166 4.355306 9 N 9.345456 12.692569 13.184672 9.037287 10.146729 10 C 7.175860 5.882712 6.204435 4.042416 2.078711 11 C 6.595902 4.072113 5.207733 3.765391 1.346356 12 C 4.081862 3.015544 5.818299 2.420415 1.442326 13 C 4.030189 2.884442 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714431 3.809955 5.600358 2.946549 5.045223 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318387 9.529201 4.990240 5.899977 18 C 2.541609 6.339327 8.787724 4.090028 5.314921 19 C 8.186566 11.574896 12.281269 8.002259 9.145339 20 C 3.981020 7.626406 9.492823 4.770566 6.023314 21 C 4.698408 8.714631 10.847442 6.093172 7.018211 22 C 6.072019 9.942518 11.648574 6.981176 7.928369 23 C 6.761972 10.214466 11.237228 6.787206 7.975315 24 C 6.292201 9.307552 9.934878 5.628968 7.112804 25 C 4.977262 7.986188 8.992230 4.490051 6.088331 26 C 5.254875 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162395 30 C 6.908512 2.342898 3.605784 4.790582 4.731321 31 C 5.588275 1.354314 4.064524 3.680152 3.700754 32 H 7.951313 6.957728 6.870831 4.772579 3.120538 33 H 6.798870 3.475845 4.959154 4.242351 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180706 35 H 2.836821 2.279380 6.220425 3.353466 4.120370 36 H 2.449981 7.227516 10.608648 6.054376 6.824108 37 H 4.422724 8.720455 11.371719 6.593325 7.268539 38 H 6.770981 10.804686 12.696567 8.003227 8.778408 39 H 7.117953 9.751433 9.779200 5.816444 7.441184 40 H 4.918270 7.366398 7.982925 3.637281 5.587869 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131603 43 H 7.345506 2.553445 4.506269 5.759952 5.464939 44 H 4.159706 2.309264 6.124346 3.357273 2.074355 45 H 3.480445 3.831555 6.766400 2.732966 2.038050 46 H 4.210514 4.649888 5.477954 2.605013 5.157842 47 H 3.467482 4.391938 6.575052 3.931239 5.952275 48 H 4.608108 3.475540 4.880065 3.343435 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400911 6.393860 0.000000 9 N 9.142190 11.203737 7.629445 0.000000 10 C 1.320518 1.357098 5.688207 9.888940 0.000000 11 C 2.202635 1.319045 5.642836 11.302034 2.083065 12 C 2.424727 3.598270 3.370554 10.047375 3.463701 13 C 3.299932 4.399370 2.972980 10.018958 4.284465 14 C 4.596135 5.887068 2.477995 10.049376 5.713206 15 C 5.726452 6.913521 3.170740 10.356378 6.764269 16 C 4.676546 6.406694 1.303203 8.889421 5.947621 17 C 5.975401 8.007182 2.305106 7.757366 7.291877 18 C 5.188842 7.325044 1.377267 6.860369 6.489284 19 C 8.204574 10.327937 6.484383 1.161955 9.037693 20 C 5.575134 7.814130 2.460772 5.391485 6.785906 21 C 6.483098 8.741881 3.729975 4.830108 7.650635 22 C 7.210670 9.459041 4.874382 3.508065 8.265117 23 C 7.144390 9.338977 5.086785 2.591488 8.099652 24 C 6.326157 8.471334 4.247748 3.511162 7.281166 25 C 5.490011 7.670052 2.867020 4.833462 6.583507 26 C 4.052584 4.377409 4.430649 11.359817 4.677861 27 C 4.432772 4.465469 5.192092 11.536377 4.800257 28 C 5.526305 5.056432 6.541477 12.852865 5.662840 29 C 6.218788 5.539666 7.211680 13.937244 6.347830 30 C 5.954703 5.464542 6.689222 13.801451 6.255250 31 C 4.940245 4.905890 5.362568 12.578085 5.471470 32 H 2.099149 2.149025 6.299705 9.571826 1.081551 33 H 3.231344 2.146615 6.146480 12.253269 3.143435 34 H 3.187577 4.945544 1.946079 8.173041 4.307438 35 H 5.079534 6.140739 3.321553 10.945197 6.141512 36 H 6.842125 8.897604 3.348333 7.711063 8.143244 37 H 6.846191 9.068655 4.070301 5.634066 8.042642 38 H 8.040092 10.272302 5.833905 3.486966 9.063591 39 H 6.594031 8.614521 4.888417 3.493189 7.423762 40 H 5.084060 7.150234 2.517608 5.649188 6.152533 41 H 4.212683 4.502220 4.937283 10.732074 4.582512 42 H 7.168635 6.268574 8.285432 14.940513 7.177293 43 H 6.750388 6.149125 7.447540 14.710362 7.029471 44 H 3.252659 3.966347 4.092030 10.983485 4.115275 45 H 2.499606 4.181590 2.757100 9.226327 3.733250 46 H 5.616738 6.922441 2.988372 9.630096 6.632279 47 H 6.621223 7.907316 3.466601 10.528602 7.723574 48 H 6.082935 6.931983 4.178297 11.320466 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199319 4.781314 4.814830 3.912039 4.671491 18 C 6.650007 4.379670 4.270402 3.668769 4.344784 19 C 10.340011 8.969267 8.934650 8.918503 9.256070 20 C 7.357547 5.361036 5.284904 4.931626 5.474774 21 C 8.350051 6.404415 6.529798 6.143834 6.764960 22 C 9.225838 7.485394 7.597317 7.341609 7.879000 23 C 9.221986 7.678026 7.633457 7.540952 7.927160 24 C 8.330918 6.832276 6.601547 6.595638 6.864923 25 C 7.356133 5.632170 5.345030 5.233723 5.555883 26 C 3.298952 2.513351 1.523504 2.534425 2.996706 27 C 3.692846 3.577505 2.531399 3.620878 3.664963 28 C 4.364697 4.718063 3.806380 4.768735 4.660626 29 C 4.694482 5.077070 4.349244 5.121834 5.100188 30 C 4.385029 4.390930 3.847891 4.419906 4.641344 31 C 3.694943 3.108596 2.562016 3.122310 3.617984 32 H 3.127292 4.449468 5.211948 6.614540 7.613452 33 H 1.081274 2.862498 3.565363 4.867865 5.896550 34 H 4.319614 2.641006 1.922197 2.495931 3.092944 35 H 4.923269 2.742589 2.168246 1.093959 2.155181 36 H 8.120556 5.739818 5.874175 4.948420 5.670952 37 H 8.597318 6.555495 6.819615 6.309420 7.043488 38 H 10.066358 8.347892 8.559980 8.273916 8.859048 39 H 8.576018 7.290279 6.944093 7.072390 7.207153 40 H 6.800503 5.141259 4.625520 4.606920 4.781923 41 H 3.958452 3.814231 2.720998 3.861317 3.816824 42 H 5.527206 6.124727 5.433032 6.173280 6.065531 43 H 5.046047 5.072063 4.696866 5.094052 5.354548 44 H 2.737167 1.091734 2.187178 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718940 1.401057 26 C 3.860924 6.241456 5.756235 10.303390 6.767303 27 C 4.871779 7.237144 6.558569 10.544731 7.379528 28 C 6.126220 8.528824 7.910999 11.881648 8.759517 29 C 6.573417 8.982523 8.552616 12.926353 9.551941 30 C 5.866609 8.207757 7.960502 12.739922 9.094977 31 C 4.524248 6.845509 6.606873 11.496177 7.764937 32 H 6.725867 7.877746 6.987804 8.813979 7.070906 33 H 5.727964 7.630210 7.210913 11.262531 8.065108 34 H 2.456059 4.205526 3.190602 7.111631 3.797167 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603311 2.937507 37 H 4.826292 2.740803 2.728041 4.582951 2.161411 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783464 6.917244 42 H 7.638276 10.049650 9.629617 13.945276 10.622948 43 H 6.510044 8.764536 8.659184 13.630702 9.868275 44 H 3.390481 5.145694 5.013298 9.889697 6.133424 45 H 2.544600 3.911660 3.527761 8.134140 4.477008 46 H 2.764363 4.799048 4.188166 8.566976 5.082374 47 H 2.690587 4.481873 4.391371 9.420243 5.574247 48 H 3.434104 5.704704 5.401274 10.236047 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038604 9.082123 9.040805 7.933327 6.720647 27 C 8.709894 9.620531 9.380323 8.159969 7.072472 28 C 10.092785 11.004233 10.740709 9.499039 8.435231 29 C 10.848355 11.859513 11.722821 10.536138 9.391049 30 C 10.325776 11.436402 11.462143 10.369935 9.136577 31 C 8.970669 10.104617 10.190680 9.150107 7.885570 32 H 7.840364 8.285861 8.018288 7.258160 6.753728 33 H 9.088088 10.046864 10.095840 9.184236 8.130617 34 H 5.124167 6.015106 5.859972 4.742185 3.554207 35 H 6.800229 8.070055 8.399888 7.542159 6.167023 36 H 2.929708 4.249392 5.271430 5.282837 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265334 9.061314 8.689752 7.417604 6.431397 42 H 11.926128 12.926464 12.761290 11.554246 10.430782 43 H 11.052190 12.215069 12.324292 11.278346 10.012395 44 H 7.098564 8.256947 8.569981 7.791025 6.554294 45 H 5.418190 6.521681 6.823479 6.103180 4.910172 46 H 6.438660 7.423647 7.301245 6.143062 4.914293 47 H 6.771786 7.924889 8.077508 7.111238 5.801520 48 H 7.828307 8.929711 8.929465 7.816221 6.535087 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645096 6.483815 7.257121 7.265016 33 H 3.118533 3.594321 4.004603 4.031075 3.601439 34 H 3.194575 3.607867 4.993090 5.875140 5.633381 35 H 2.758099 4.036574 4.993671 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338138 9.150191 10.519395 11.160752 10.513848 38 H 10.060635 10.644269 12.029936 12.855630 12.386492 39 H 8.159277 8.201722 9.487560 10.617624 10.592942 40 H 5.900335 6.136311 7.476986 8.482166 8.319591 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962246 4.031722 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320377 3.653668 4.738860 5.444906 5.226988 47 H 4.006636 4.726723 5.642016 5.964146 5.410573 48 H 2.663788 3.188633 3.929216 4.240287 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433458 4.937918 4.899515 0.000000 35 H 2.823115 7.116703 4.801454 3.496260 0.000000 36 H 7.842289 8.677264 8.559007 5.246697 5.201355 37 H 9.136169 8.297891 9.273508 5.652428 6.812387 38 H 11.039089 9.039984 10.892951 7.038722 8.940029 39 H 9.449526 7.313883 9.450660 5.027416 8.081431 40 H 7.127296 6.394627 7.532519 2.767110 5.623235 41 H 3.368335 5.285889 4.134756 3.165038 4.518033 42 H 3.389608 8.044762 4.798038 6.928784 6.055453 43 H 2.134963 8.059008 4.132737 6.554557 4.565498 44 H 2.791910 5.150434 2.706498 3.631943 2.574909 45 H 4.098063 4.579261 3.799996 2.544907 3.017901 46 H 4.248061 7.374730 6.209543 2.666755 3.061480 47 H 4.429978 8.567315 6.828812 3.905823 2.517679 48 H 3.069205 7.874700 5.717748 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310163 0.000000 38 H 4.711478 2.459583 0.000000 39 H 6.297340 4.956762 4.300709 0.000000 40 H 4.757463 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816715 10.106707 7.357345 5.450512 42 H 11.084969 12.244097 13.927746 11.594673 9.501879 43 H 9.709105 11.156556 13.133674 11.554018 9.237528 44 H 6.037529 7.109337 9.066298 8.305724 6.107527 45 H 4.817807 5.517117 7.341648 6.676260 4.594690 46 H 5.810671 6.875698 8.450143 6.369312 4.032643 47 H 5.372546 6.960229 8.855907 7.529331 5.142432 48 H 6.701203 8.108443 9.920198 8.081967 5.695516 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492817 6.401564 6.062544 4.763049 4.394181 47 H 4.895078 6.879770 5.991001 4.921321 4.816772 48 H 3.550841 5.138577 4.553025 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434141196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000023 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1615 1401. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 0.000000035 -0.000001150 -0.000000878 2 9 -0.000000127 -0.000000343 -0.000000160 3 9 0.000001025 0.000001382 0.000000609 4 8 0.000000292 0.000000290 0.000000122 5 7 -0.000000919 0.000000212 0.000000632 6 7 -0.000000716 0.000000394 0.000000588 7 7 -0.000000772 0.000000821 0.000001227 8 7 0.000000061 -0.000000356 -0.000000477 9 7 -0.000000140 0.000000109 0.000000224 10 6 -0.000001150 0.000000931 0.000001074 11 6 -0.000000676 0.000000451 0.000000906 12 6 -0.000000528 -0.000000222 0.000000167 13 6 0.000000146 0.000000288 0.000000054 14 6 0.000000243 -0.000000436 -0.000000320 15 6 0.000000982 -0.000000201 -0.000000565 16 6 0.000000045 -0.000000563 -0.000000566 17 6 -0.000000259 -0.000001119 -0.000000784 18 6 -0.000000171 -0.000000677 -0.000000337 19 6 -0.000000244 -0.000000158 0.000000205 20 6 -0.000000019 -0.000000561 -0.000000325 21 6 -0.000000501 -0.000000703 -0.000000536 22 6 -0.000000550 -0.000000562 -0.000000174 23 6 -0.000000142 -0.000000158 -0.000000105 24 6 0.000000061 0.000000116 -0.000000254 25 6 0.000000088 -0.000000120 -0.000000081 26 6 0.000000255 0.000000255 0.000000267 27 6 0.000000666 0.000000729 0.000000219 28 6 0.000000668 0.000001013 0.000000386 29 6 0.000000675 0.000000739 0.000000301 30 6 0.000000503 0.000000290 -0.000000070 31 6 0.000000264 0.000000113 -0.000000030 32 1 -0.000001201 0.000000994 0.000001281 33 1 -0.000000837 0.000000487 0.000000587 34 1 0.000000191 0.000000205 0.000000072 35 1 0.000000141 -0.000000584 -0.000000561 36 1 -0.000000339 -0.000001424 -0.000000929 37 1 -0.000000646 -0.000001081 -0.000000560 38 1 -0.000000689 -0.000000816 -0.000000269 39 1 0.000000320 0.000000380 0.000000194 40 1 0.000000340 0.000000115 -0.000000057 41 1 0.000000684 0.000000902 0.000000417 42 1 0.000000802 0.000000917 0.000000400 43 1 0.000000307 0.000000125 -0.000000026 44 1 -0.000000611 -0.000000243 0.000000022 45 1 -0.000000617 -0.000000242 0.000000055 46 1 0.000000994 0.000000028 -0.000000485 47 1 0.000001013 -0.000000512 -0.000000892 48 1 0.000001052 -0.000000057 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 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 0.000000198 RMS 0.000000056 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 9.09D-13 DEPred=-1.71D-11 R=-5.32D-02 Trust test=-5.32D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.71205119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 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2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 -0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 -0.00000 0.00000 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0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.614112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961283 7.972153 6.683890 2 9 0 -2.022721 10.800275 2.799953 3 9 0 2.363371 9.401686 -0.057869 4 8 0 1.083672 8.433650 4.451402 5 7 0 1.115792 11.188040 5.100700 6 7 0 2.092475 10.915211 5.989036 7 7 0 2.736800 12.567203 4.584390 8 7 0 -0.483742 7.382285 6.488680 9 7 0 3.757604 4.217021 11.984179 10 6 0 3.038553 11.767010 5.638123 11 6 0 1.518598 12.169531 4.271787 12 6 0 -0.113294 10.433297 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348428 8.333685 4.370282 15 6 0 -1.349770 7.107160 3.450944 16 6 0 -1.467934 7.888964 5.800945 17 6 0 -2.181494 7.280212 8.044550 18 6 0 -0.860938 7.037302 7.767575 19 6 0 2.977488 4.699667 11.271008 20 6 0 0.126037 6.446912 8.681542 21 6 0 -0.110890 6.377442 10.061346 22 6 0 0.818129 5.803949 10.912880 23 6 0 2.015367 5.291651 10.394968 24 6 0 2.267358 5.364727 9.019352 25 6 0 1.329184 5.937537 8.175642 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172052 9.309962 1.960962 28 6 0 1.278455 9.746389 0.649451 29 6 0 0.303702 10.525246 0.045851 30 6 0 -0.815978 10.874527 0.793108 31 6 0 -0.919921 10.436963 2.102814 32 1 0 3.979959 11.816150 6.168303 33 1 0 0.898759 12.558112 3.475572 34 1 0 0.937440 8.020064 5.322186 35 1 0 -2.212719 8.960723 4.132434 36 1 0 -2.731536 7.071943 8.950883 37 1 0 -1.022389 6.792128 10.479773 38 1 0 0.629018 5.756788 11.979937 39 1 0 3.195383 4.969976 8.619758 40 1 0 1.519365 5.989230 7.109460 41 1 0 1.954088 8.706435 2.404517 42 1 0 0.422945 10.848266 -0.982147 43 1 0 -1.610941 11.481360 0.373712 44 1 0 -0.936758 11.089830 4.817262 45 1 0 -0.268744 10.108205 6.135431 46 1 0 -0.459617 6.501010 3.633324 47 1 0 -2.235837 6.493266 3.632618 48 1 0 -1.352873 7.413204 2.401903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895318 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643128 4.240032 4.786256 0.000000 5 N 5.428716 3.910762 5.599852 2.830067 0.000000 6 N 5.889387 5.207523 6.239327 3.088713 1.348142 7 N 7.615152 5.381384 5.631209 4.453850 2.190054 8 N 2.554263 5.259070 7.418985 2.777166 4.355314 9 N 9.345454 12.692572 13.184671 9.037289 10.146750 10 C 7.175834 5.882710 6.204430 4.042419 2.078711 11 C 6.595874 4.072111 5.207737 3.765398 1.346356 12 C 4.081836 3.015543 5.818297 2.420416 1.442326 13 C 4.030179 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840993 15 C 3.714448 3.809954 5.600360 2.946546 5.045222 16 C 1.736837 4.217757 7.161908 2.937455 4.248515 17 C 1.714133 6.318375 9.529200 4.990234 5.899955 18 C 2.541608 6.339320 8.787722 4.090024 5.314914 19 C 8.186563 11.574899 12.281270 8.002262 9.145359 20 C 3.981019 7.626403 9.492821 4.770563 6.023316 21 C 4.698409 8.714607 10.847420 6.093147 7.018162 22 C 6.072019 9.942499 11.648554 6.981156 7.928333 23 C 6.761969 10.214467 11.237228 6.787207 7.975331 24 C 6.292197 9.307572 9.934898 5.628994 7.112870 25 C 4.977257 7.986208 8.992251 4.490080 6.088398 26 C 5.254867 2.374472 3.622399 2.352800 3.023924 27 C 6.417183 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681713 29 C 7.825725 3.615655 2.348484 4.938827 5.162391 30 C 6.908504 2.342898 3.605784 4.790581 4.731318 31 C 5.588265 1.354314 4.064524 3.680151 3.700752 32 H 7.951289 6.957726 6.870823 4.772581 3.120538 33 H 6.798842 3.475844 4.959164 4.242360 2.136643 34 H 4.129960 4.780563 5.734731 0.975039 3.180712 35 H 2.836820 2.279377 6.220425 3.353466 4.120372 36 H 2.449983 7.227504 10.608647 6.054369 6.824081 37 H 4.422726 8.720410 11.371678 6.593280 7.268444 38 H 6.770983 10.804656 12.696536 8.003195 8.778345 39 H 7.117949 9.751468 9.779239 5.816490 7.441289 40 H 4.918262 7.366436 7.982970 3.637346 5.587988 41 H 6.558435 4.511712 2.591184 2.240931 3.759056 42 H 8.859636 4.504206 2.590779 5.982507 6.131600 43 H 7.345495 2.553446 4.506269 5.759951 5.464936 44 H 4.159677 2.309262 6.124343 3.357273 2.074354 45 H 3.480416 3.831554 6.766399 2.732968 2.038050 46 H 4.210528 4.649890 5.477964 2.605012 5.157843 47 H 3.467511 4.391933 6.575053 3.931238 5.952275 48 H 4.608125 3.475542 4.880062 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400920 6.393870 0.000000 9 N 9.142217 11.203769 7.629444 0.000000 10 C 1.320517 1.357098 5.688217 9.888974 0.000000 11 C 2.202635 1.319046 5.642845 11.302059 2.083065 12 C 2.424727 3.598270 3.370559 10.047388 3.463701 13 C 3.299930 4.399373 2.972982 10.018962 4.284465 14 C 4.596135 5.887071 2.477994 10.049373 5.713208 15 C 5.726449 6.913525 3.170732 10.356363 6.764269 16 C 4.676544 6.406693 1.303203 8.889420 5.947620 17 C 5.975380 8.007159 2.305106 7.757363 7.291854 18 C 5.188837 7.325039 1.377267 6.860368 6.489279 19 C 8.204600 10.327967 6.484382 1.161955 9.037725 20 C 5.575137 7.814134 2.460771 5.391484 6.785911 21 C 6.483044 8.741826 3.729969 4.830109 7.650578 22 C 7.210630 9.459000 4.874378 3.508067 8.265074 23 C 7.144410 9.339000 5.086785 2.591488 8.099677 24 C 6.326237 8.471419 4.247752 3.511161 7.281256 25 C 5.490091 7.670134 2.867026 4.833461 6.583594 26 C 4.052578 4.377411 4.430649 11.359819 4.677859 27 C 4.432763 4.465471 5.192092 11.536377 4.800253 28 C 5.526296 5.056433 6.541477 12.852865 5.662835 29 C 6.218781 5.539665 7.211679 13.937245 6.347826 30 C 5.954698 5.464540 6.689221 13.801453 6.255246 31 C 4.940241 4.905890 5.362567 12.578088 5.471467 32 H 2.099149 2.149024 6.299716 9.571866 1.081551 33 H 3.231344 2.146615 6.146487 12.253292 3.143435 34 H 3.187581 4.945554 1.946080 8.173042 4.307446 35 H 5.079536 6.140741 3.321554 10.945198 6.141515 36 H 6.842099 8.897575 3.348333 7.711057 8.143215 37 H 6.846087 9.068546 4.070289 5.634069 8.042530 38 H 8.040020 10.272225 5.833899 3.486968 9.063511 39 H 6.594159 8.614659 4.888424 3.493187 7.423909 40 H 5.084200 7.150374 2.517620 5.649188 6.152683 41 H 4.212674 4.502224 4.937283 10.732074 4.582509 42 H 7.168627 6.268573 8.285431 14.940514 7.177288 43 H 6.750384 6.149123 7.447538 14.710365 7.029467 44 H 3.252661 3.966345 4.092035 10.983499 4.115274 45 H 2.499609 4.181589 2.757109 9.226342 3.733251 46 H 5.616736 6.922449 2.988358 9.630074 6.632282 47 H 6.621222 7.907319 3.466595 10.528589 7.723575 48 H 6.082927 6.931983 4.178288 11.320449 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368280 1.552632 0.000000 14 C 4.789912 2.544334 1.564405 0.000000 15 C 5.876131 3.915065 2.558298 1.532824 0.000000 16 C 5.438837 2.965320 2.520202 1.502948 2.479452 17 C 7.199296 4.781293 4.814821 3.912039 4.671502 18 C 6.650000 4.379662 4.270397 3.668768 4.344784 19 C 10.340035 8.969279 8.934654 8.918501 9.256057 20 C 7.357549 5.361035 5.284902 4.931624 5.474768 21 C 8.350001 6.404375 6.529773 6.143825 6.764963 22 C 9.225801 7.485366 7.597297 7.341602 7.878999 23 C 9.222004 7.678035 7.633459 7.540949 7.927148 24 C 8.330989 6.832322 6.601571 6.595641 6.864901 25 C 7.356202 5.632218 5.345057 5.233727 5.555861 26 C 3.298955 2.513350 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620879 3.664965 28 C 4.364700 4.718061 3.806380 4.768735 4.660628 29 C 4.694484 5.077068 4.349244 5.121834 5.100190 30 C 4.385029 4.390929 3.847890 4.419905 4.641345 31 C 3.694944 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565368 4.867868 5.896555 34 H 4.319624 2.641010 1.922198 2.495931 3.092938 35 H 4.923270 2.742592 2.168247 1.093959 2.155181 36 H 8.120528 5.739795 5.874166 4.948422 5.670965 37 H 8.597219 6.555418 6.819569 6.309404 7.043498 38 H 10.066290 8.347843 8.559949 8.273907 8.859053 39 H 8.576133 7.290353 6.944135 7.072398 7.207123 40 H 6.800626 5.141347 4.625575 4.606930 4.781887 41 H 3.958457 3.814230 2.720999 3.861319 3.816826 42 H 5.527207 6.124725 5.433032 6.173280 6.065533 43 H 5.046046 5.072061 4.696866 5.094050 5.354549 44 H 2.737164 1.091734 2.187177 2.822340 4.230729 45 H 3.304061 1.091687 2.177098 2.725874 4.169096 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238381 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719882 3.028177 2.501873 3.717028 1.401720 22 C 5.975387 4.405043 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268912 1.429535 2.800004 24 C 5.539163 4.940810 3.761740 2.452864 2.422911 25 C 4.155854 3.760960 2.484478 3.718941 1.401057 26 C 3.860922 6.241449 5.756231 10.303393 6.767300 27 C 4.871779 7.237141 6.558567 10.544733 7.379526 28 C 6.126220 8.528820 7.910996 11.881650 8.759515 29 C 6.573415 8.982518 8.552612 12.926355 9.551938 30 C 5.866606 8.207750 7.960497 12.739925 9.094974 31 C 4.524245 6.845501 6.606868 11.496180 7.764934 32 H 6.725867 7.877725 6.987800 8.814016 7.070913 33 H 5.727961 7.630187 7.210906 11.262553 8.065109 34 H 2.456058 4.205520 3.190598 7.111633 3.797164 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603305 2.937504 37 H 4.826282 2.740814 2.728039 4.582953 2.161410 38 H 6.864643 5.070213 4.647975 2.671216 3.407150 39 H 6.181645 5.880379 4.631824 2.673887 3.406765 40 H 3.774276 4.029564 2.682800 4.594299 2.149949 41 H 4.890216 7.137725 6.282735 9.783465 6.917243 42 H 7.638274 10.049646 9.629613 13.945278 10.622945 43 H 6.510040 8.764527 8.659179 13.630705 9.868272 44 H 3.390476 5.145673 5.013291 9.889710 6.133424 45 H 2.544597 3.911636 3.527753 8.134155 4.477008 46 H 2.764362 4.799056 4.188162 8.566957 5.082364 47 H 2.690592 4.481895 4.391377 9.420231 5.574247 48 H 3.434104 5.704715 5.401272 10.236031 6.523401 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038580 9.082104 9.040806 7.933349 6.720670 27 C 8.709870 9.620511 9.380323 8.159991 7.072496 28 C 10.092762 11.004213 10.740709 9.499060 8.435253 29 C 10.848332 11.859494 11.722821 10.536158 9.391070 30 C 10.325752 11.436383 11.462143 10.369955 9.136597 31 C 8.970645 10.104598 10.190680 9.150128 7.885592 32 H 7.840305 8.285816 8.018317 7.258261 6.753822 33 H 9.088041 10.046829 10.095856 9.184299 8.130679 34 H 5.124143 6.015086 5.859973 4.742209 3.554237 35 H 6.800222 8.070050 8.399888 7.542165 6.167030 36 H 2.929717 4.249396 5.271424 5.282823 4.286878 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265311 9.061295 8.689753 7.417627 6.431422 42 H 11.926105 12.926445 12.761290 11.554266 10.430802 43 H 11.052166 12.215050 12.324292 11.278365 10.012414 44 H 7.098526 8.256920 8.569990 7.791068 6.554338 45 H 5.418147 6.521652 6.823490 6.103230 4.910226 46 H 6.438660 7.423642 7.301227 6.143031 4.914261 47 H 6.771806 7.924902 8.077498 7.111208 5.801489 48 H 7.828307 8.929707 8.929452 7.816199 6.535066 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654289 5.645090 6.483808 7.257115 7.265011 33 H 3.118539 3.594330 4.004611 4.031082 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047798 4.094464 36 H 7.295121 8.312985 9.599295 10.021854 9.202081 37 H 8.338094 9.150148 10.519353 11.160709 10.513804 38 H 10.060603 10.644238 12.029904 12.855599 12.386461 39 H 8.159317 8.201764 9.487599 10.617661 10.592979 40 H 5.900383 6.136360 7.477031 8.482208 8.319631 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084131 2.164983 43 H 3.410690 3.870321 3.381533 2.165065 1.084484 44 H 2.727523 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487681 5.711454 6.130628 5.424678 46 H 3.320382 3.653676 4.738868 5.444914 5.226995 47 H 4.006636 4.726724 5.642016 5.964144 5.410570 48 H 2.663786 3.188630 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937925 4.899526 0.000000 35 H 2.823113 7.116705 4.801455 3.496262 0.000000 36 H 7.842280 8.677236 8.558979 5.246690 5.201356 37 H 9.136125 8.297775 9.273415 5.652386 6.812372 38 H 11.039058 9.039898 10.892887 7.038693 8.940021 39 H 9.449563 7.314048 9.450764 5.027458 8.081442 40 H 7.127338 6.394787 7.532629 2.767178 5.623247 41 H 3.368335 5.285884 4.134766 3.165038 4.518034 42 H 3.389608 8.044755 4.798044 6.928783 6.055451 43 H 2.134963 8.059004 4.132738 6.554556 4.565495 44 H 2.791907 5.150434 2.706493 3.631946 2.574911 45 H 4.098062 4.579262 3.799994 2.544913 3.017905 46 H 4.248066 7.374731 6.209553 2.666748 3.061480 47 H 4.429975 8.567317 6.828814 3.905821 2.517676 48 H 3.069205 7.874694 5.717752 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310192 0.000000 38 H 4.711489 2.459586 0.000000 39 H 6.297323 4.956762 4.300710 0.000000 40 H 4.757444 4.296996 4.956642 2.475665 0.000000 41 H 8.214714 8.816674 10.106675 7.357388 5.450566 42 H 11.084965 12.244054 13.927715 11.594710 9.501919 43 H 9.709096 11.156513 13.133644 11.554054 9.237565 44 H 6.037505 7.109263 9.066251 8.305793 6.107605 45 H 4.817780 5.517034 7.341598 6.676336 4.594783 46 H 5.810681 6.875706 8.450144 6.369272 4.032593 47 H 5.372571 6.960266 8.855931 7.529285 5.142375 48 H 6.701217 8.108449 9.920198 8.081938 5.695484 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563514 7.189300 6.073257 1.774091 0.000000 46 H 3.492826 6.401572 6.062549 4.763050 4.394181 47 H 4.895081 6.879768 5.990997 4.921320 4.816774 48 H 3.550837 5.138577 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435918651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000028 0.000014 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000274 -0.000001180 -0.000000779 2 9 -0.000000005 -0.000000297 -0.000000308 3 9 0.000001027 0.000001378 0.000000597 4 8 0.000000247 0.000000474 0.000000199 5 7 -0.000000522 0.000000324 0.000000485 6 7 -0.000000962 0.000000532 0.000000968 7 7 -0.000001228 0.000000806 0.000001095 8 7 0.000000226 -0.000000416 -0.000000320 9 7 -0.000000429 0.000000129 0.000000116 10 6 -0.000000848 0.000000661 0.000001021 11 6 -0.000000905 0.000000626 0.000000653 12 6 -0.000000409 0.000000064 0.000000148 13 6 0.000000034 -0.000000231 -0.000000046 14 6 0.000000404 -0.000000257 -0.000000520 15 6 0.000000778 -0.000000237 -0.000000624 16 6 0.000000146 -0.000000610 -0.000000408 17 6 -0.000000292 -0.000001078 -0.000000764 18 6 -0.000000067 -0.000000681 -0.000000624 19 6 -0.000000025 0.000000032 0.000000080 20 6 -0.000000270 -0.000000460 -0.000000350 21 6 -0.000000407 -0.000000852 -0.000000240 22 6 -0.000000458 -0.000000654 -0.000000356 23 6 -0.000000251 -0.000000242 0.000000010 24 6 0.000000201 0.000000020 0.000000254 25 6 0.000000179 -0.000000019 -0.000000253 26 6 0.000000358 0.000000356 -0.000000101 27 6 0.000000508 0.000000750 0.000000394 28 6 0.000000877 0.000000899 0.000000373 29 6 0.000000666 0.000000757 0.000000259 30 6 0.000000267 0.000000337 0.000000212 31 6 0.000000184 0.000000091 -0.000000074 32 1 -0.000001104 0.000000967 0.000001356 33 1 -0.000000658 0.000000415 0.000000797 34 1 0.000000153 0.000000193 0.000000077 35 1 0.000000234 -0.000000557 -0.000000508 36 1 -0.000000438 -0.000001373 -0.000000921 37 1 -0.000000663 -0.000001151 -0.000000570 38 1 -0.000000715 -0.000000846 -0.000000353 39 1 0.000000352 0.000000428 0.000000135 40 1 0.000000403 0.000000131 -0.000000119 41 1 0.000000636 0.000000921 0.000000399 42 1 0.000000832 0.000000949 0.000000288 43 1 0.000000312 0.000000146 -0.000000054 44 1 -0.000000630 -0.000000331 0.000000114 45 1 -0.000000641 -0.000000320 0.000000124 46 1 0.000001078 0.000000007 -0.000000451 47 1 0.000001059 -0.000000508 -0.000000883 48 1 0.000001040 -0.000000094 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000064 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 3.96D-11 DEPred=-2.61D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.39297177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635447D-03 Quartic linear search produced a step of -0.81356. Iteration 1 RMS(Cart)= 0.00003686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 0.00000 -0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R13 2.46270 0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 -0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 0.00000 2.59078 R30 2.04174 0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 -0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 -0.00000 0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 -0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 0.00000 0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 0.00000 -0.00000 2.01239 A10 2.12075 0.00000 -0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 0.00000 2.14580 A14 2.20880 0.00000 -0.00000 0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 0.00000 -0.00000 0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 -0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 0.00000 -0.00000 1.91143 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 0.00000 1.93015 A36 1.89777 0.00000 -0.00000 0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 0.00000 1.89074 A39 1.98197 0.00000 -0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A41 2.16197 0.00000 0.00000 -0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 0.00000 2.24680 A45 1.98998 0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 -0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07679 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 0.00000 2.09132 A55 2.10137 -0.00000 -0.00000 0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 -0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 -0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 -0.00000 0.00000 2.14069 A68 2.04351 -0.00000 -0.00000 0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 -0.00000 0.00000 2.09483 A70 2.08522 -0.00000 -0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 -0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 -0.00000 0.00000 2.07601 A74 2.13520 -0.00000 -0.00000 0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 -0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 -0.00000 0.00000 -0.00000 2.08204 A79 2.12107 -0.00000 -0.00000 0.00000 -0.00000 2.12107 A80 2.08008 0.00000 0.00000 -0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 0.00000 2.08387 A82 2.05241 -0.00000 -0.00000 0.00000 -0.00000 2.05241 A83 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A84 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 -0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D2 3.11796 -0.00000 -0.00001 0.00000 -0.00000 3.11795 D3 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 0.00000 -0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 -0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 -0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97791 0.00000 -0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 -0.00000 0.00000 -0.00000 0.00387 D9 3.10637 -0.00000 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3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 0.00000 -3.13789 D108 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 -0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 -0.00000 0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.499015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961292 7.972143 6.683889 2 9 0 -2.022717 10.800288 2.799956 3 9 0 2.363358 9.401667 -0.057876 4 8 0 1.083665 8.433644 4.451399 5 7 0 1.115806 11.188030 5.100699 6 7 0 2.092485 10.915197 5.989039 7 7 0 2.736829 12.567175 4.584384 8 7 0 -0.483745 7.382295 6.488684 9 7 0 3.757615 4.217048 11.984182 10 6 0 3.038572 11.766985 5.638121 11 6 0 1.518623 12.169513 4.271780 12 6 0 -0.113286 10.433298 5.104929 13 6 0 -0.057447 9.194437 4.170707 14 6 0 -1.348436 8.333694 4.370287 15 6 0 -1.349791 7.107170 3.450946 16 6 0 -1.467939 7.888969 5.800948 17 6 0 -2.181501 7.280201 8.044549 18 6 0 -0.860943 7.037301 7.767577 19 6 0 2.977498 4.699690 11.271010 20 6 0 0.126034 6.446916 8.681544 21 6 0 -0.110920 6.377385 10.061340 22 6 0 0.818103 5.803898 10.912874 23 6 0 2.015373 5.291668 10.394970 24 6 0 2.267391 5.364802 9.019363 25 6 0 1.329212 5.937606 8.175653 26 6 0 0.054294 9.652224 2.721912 27 6 0 1.172044 9.309952 1.960957 28 6 0 1.278446 9.746377 0.649446 29 6 0 0.303697 10.525241 0.045848 30 6 0 -0.815978 10.874530 0.793108 31 6 0 -0.919921 10.436967 2.102814 32 1 0 3.979978 11.816118 6.168303 33 1 0 0.898790 12.558096 3.475562 34 1 0 0.937434 8.020062 5.322184 35 1 0 -2.212722 8.960739 4.132444 36 1 0 -2.731546 7.071929 8.950879 37 1 0 -1.022445 6.792016 10.479764 38 1 0 0.628969 5.756691 11.979925 39 1 0 3.195441 4.970103 8.619775 40 1 0 1.519416 5.989343 7.109476 41 1 0 1.954076 8.706419 2.404511 42 1 0 0.422940 10.848259 -0.982150 43 1 0 -1.610939 11.481369 0.373714 44 1 0 -0.936745 11.089838 4.817262 45 1 0 -0.268738 10.108207 6.135430 46 1 0 -0.459638 6.501017 3.633316 47 1 0 -2.235859 6.493279 3.632628 48 1 0 -1.352904 7.413215 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895330 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643132 4.240033 4.786256 0.000000 5 N 5.428734 3.910765 5.599855 2.830065 0.000000 6 N 5.889401 5.207527 6.239337 3.088715 1.348142 7 N 7.615170 5.381389 5.631208 4.453843 2.190054 8 N 2.554263 5.259070 7.418984 2.777164 4.355306 9 N 9.345456 12.692568 13.184665 9.037284 10.146728 10 C 7.175850 5.882714 6.204437 4.042417 2.078711 11 C 6.595894 4.072116 5.207732 3.765391 1.346356 12 C 4.081855 3.015544 5.818298 2.420416 1.442326 13 C 4.030186 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714436 3.809952 5.600359 2.946549 5.045223 16 C 1.736837 4.217761 7.161908 2.937455 4.248517 17 C 1.714133 6.318383 9.529200 4.990237 5.899967 18 C 2.541608 6.339325 8.787722 4.090026 5.314915 19 C 8.186566 11.574895 12.281263 8.002257 9.145338 20 C 3.981020 7.626404 9.492820 4.770562 6.023310 21 C 4.698409 8.714627 10.847436 6.093166 7.018199 22 C 6.072019 9.942514 11.648567 6.981170 7.928359 23 C 6.761971 10.214465 11.237223 6.787203 7.975313 24 C 6.292201 9.307553 9.934876 5.628969 7.112810 25 C 4.977261 7.986189 8.992229 4.490052 6.088336 26 C 5.254874 2.374472 3.622399 2.352800 3.023927 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585367 4.078370 1.340210 4.026917 4.681716 29 C 7.825730 3.615655 2.348484 4.938826 5.162395 30 C 6.908511 2.342898 3.605784 4.790581 4.731322 31 C 5.588273 1.354314 4.064524 3.680152 3.700756 32 H 7.951302 6.957731 6.870833 4.772580 3.120538 33 H 6.798864 3.475850 4.959152 4.242351 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180706 35 H 2.836821 2.279378 6.220427 3.353466 4.120370 36 H 2.449982 7.227513 10.608647 6.054372 6.824096 37 H 4.422724 8.720449 11.371711 6.593317 7.268521 38 H 6.770982 10.804681 12.696559 8.003220 8.778394 39 H 7.117952 9.751436 9.779200 5.816448 7.441196 40 H 4.918268 7.366400 7.982928 3.637287 5.587883 41 H 6.558436 4.511712 2.591184 2.240931 3.759057 42 H 8.859641 4.504206 2.590779 5.982507 6.131603 43 H 7.345504 2.553446 4.506269 5.759951 5.464940 44 H 4.159700 2.309263 6.124343 3.357273 2.074354 45 H 3.480435 3.831553 6.766400 2.732968 2.038050 46 H 4.210520 4.649885 5.477954 2.605013 5.157841 47 H 3.467489 4.391935 6.575054 3.931239 5.952275 48 H 4.608112 3.475536 4.880068 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400910 6.393859 0.000000 9 N 9.142188 11.203733 7.629444 0.000000 10 C 1.320518 1.357098 5.688206 9.888936 0.000000 11 C 2.202635 1.319046 5.642836 11.302031 2.083065 12 C 2.424727 3.598270 3.370555 10.047376 3.463701 13 C 3.299932 4.399371 2.972980 10.018956 4.284465 14 C 4.596134 5.887069 2.477995 10.049375 5.713207 15 C 5.726452 6.913523 3.170739 10.356376 6.764270 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975389 8.007172 2.305106 7.757366 7.291864 18 C 5.188835 7.325038 1.377267 6.860369 6.489276 19 C 8.204572 10.327933 6.484383 1.161955 9.037689 20 C 5.575127 7.814124 2.460772 5.391485 6.785899 21 C 6.483083 8.741865 3.729975 4.830108 7.650617 22 C 7.210657 9.459027 4.874382 3.508066 8.265101 23 C 7.144387 9.338973 5.086785 2.591488 8.099647 24 C 6.326163 8.471339 4.247748 3.511162 7.281171 25 C 5.490017 7.670057 2.867020 4.833462 6.583512 26 C 4.052584 4.377412 4.430648 11.359814 4.677863 27 C 4.432772 4.465471 5.192091 11.536372 4.800258 28 C 5.526305 5.056434 6.541476 12.852860 5.662842 29 C 6.218789 5.539669 7.211679 13.937240 6.347833 30 C 5.954705 5.464546 6.689221 13.801448 6.255253 31 C 4.940246 4.905894 5.362567 12.578083 5.471473 32 H 2.099149 2.149024 6.299703 9.571821 1.081551 33 H 3.231344 2.146615 6.146480 12.253267 3.143435 34 H 3.187576 4.945544 1.946078 8.173038 4.307439 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842110 8.897591 3.348333 7.711063 8.143228 37 H 6.846168 9.068633 4.070300 5.634067 8.042616 38 H 8.040073 10.272282 5.833905 3.486967 9.063569 39 H 6.594045 8.614534 4.888417 3.493189 7.423777 40 H 5.084076 7.150249 2.517609 5.649188 6.152549 41 H 4.212682 4.502220 4.937282 10.732068 4.582513 42 H 7.168636 6.268577 8.285431 14.940509 7.177297 43 H 6.750390 6.149130 7.447539 14.710360 7.029475 44 H 3.252660 3.966346 4.092033 10.983488 4.115275 45 H 2.499607 4.181590 2.757102 9.226330 3.733250 46 H 5.616738 6.922442 2.988371 9.630094 6.632280 47 H 6.621222 7.907318 3.466599 10.528600 7.723574 48 H 6.082936 6.931986 4.178296 11.320465 6.979503 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558299 1.532824 0.000000 16 C 5.438838 2.965323 2.520203 1.502948 2.479452 17 C 7.199310 4.781307 4.814827 3.912039 4.671495 18 C 6.650002 4.379667 4.270400 3.668769 4.344785 19 C 10.340009 8.969268 8.934649 8.918502 9.256069 20 C 7.357542 5.361034 5.284901 4.931625 5.474774 21 C 8.350039 6.404408 6.529793 6.143832 6.764961 22 C 9.225828 7.485389 7.597312 7.341607 7.879001 23 C 9.221983 7.678026 7.633455 7.540951 7.927159 24 C 8.330923 6.832281 6.601548 6.595637 6.864920 25 C 7.356138 5.632175 5.345032 5.233722 5.555880 26 C 3.298954 2.513351 1.523503 2.534426 2.996706 27 C 3.692846 3.577504 2.531399 3.620879 3.664964 28 C 4.364697 4.718062 3.806380 4.768736 4.660627 29 C 4.694484 5.077069 4.349244 5.121834 5.100188 30 C 4.385032 4.390930 3.847890 4.419906 4.641343 31 C 3.694946 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211949 6.614540 7.613453 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319614 2.641007 1.922198 2.495932 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120545 5.739810 5.874171 4.948421 5.670957 37 H 8.597299 6.555483 6.819607 6.309418 7.043491 38 H 10.066343 8.347884 8.559974 8.273915 8.859050 39 H 8.576029 7.290289 6.944096 7.072390 7.207148 40 H 6.800516 5.141270 4.625525 4.606920 4.781918 41 H 3.958450 3.814230 2.720998 3.861319 3.816827 42 H 5.527207 6.124726 5.433032 6.173281 6.065531 43 H 5.046050 5.072062 4.696866 5.094051 5.354546 44 H 2.737167 1.091734 2.187178 2.822341 4.230729 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037632 4.212890 2.775798 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172277 1.093154 48 H 5.862121 4.238383 2.824822 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717028 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940816 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718941 1.401057 26 C 3.860923 6.241453 5.756233 10.303388 6.767301 27 C 4.871779 7.237143 6.558567 10.544727 7.379525 28 C 6.126220 8.528822 7.910997 11.881644 8.759514 29 C 6.573416 8.982522 8.552614 12.926350 9.551939 30 C 5.866608 8.207755 7.960500 12.739920 9.094975 31 C 4.524247 6.845507 6.606871 11.496175 7.764935 32 H 6.725865 7.877733 6.987795 8.813974 7.070898 33 H 5.727964 7.630203 7.210910 11.262530 8.065104 34 H 2.456058 4.205522 3.190599 7.111629 3.797164 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213720 6.603311 2.937507 37 H 4.826291 2.740804 2.728040 4.582952 2.161410 38 H 6.864648 5.070209 4.647975 2.671216 3.407150 39 H 6.181640 5.880386 4.631824 2.673887 3.406765 40 H 3.774270 4.029574 2.682801 4.594298 2.149949 41 H 4.890215 7.137725 6.282735 9.783459 6.917241 42 H 7.638275 10.049649 9.629615 13.945272 10.622945 43 H 6.510043 8.764534 8.659182 13.630700 9.868274 44 H 3.390482 5.145690 5.013298 9.889700 6.133424 45 H 2.544598 3.911651 3.527758 8.134144 4.477007 46 H 2.764365 4.799054 4.188169 8.566975 5.082376 47 H 2.690588 4.481879 4.391373 9.420241 5.574247 48 H 3.434104 5.704708 5.401275 10.236046 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038599 9.082118 9.040802 7.933327 6.720647 27 C 8.709888 9.620525 9.380319 8.159968 7.072472 28 C 10.092779 11.004227 10.740705 9.499038 8.435230 29 C 10.848349 11.859508 11.722817 10.536137 9.391049 30 C 10.325771 11.436398 11.462140 10.369935 9.136577 31 C 8.970664 10.104613 10.190677 9.150107 7.885571 32 H 7.840344 8.285843 8.018282 7.258166 6.753734 33 H 9.088078 10.046855 10.095838 9.184240 8.130621 34 H 5.124161 6.015100 5.859970 4.742185 3.554208 35 H 6.800228 8.070054 8.399887 7.542159 6.167023 36 H 2.929709 4.249392 5.271429 5.282835 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265327 9.061307 8.689748 7.417603 6.431396 42 H 11.926123 12.926459 12.761286 11.554245 10.430782 43 H 11.052185 12.215065 12.324289 11.278345 10.012395 44 H 7.098560 8.256944 8.569983 7.791032 6.554300 45 H 5.418183 6.521677 6.823481 6.103189 4.910180 46 H 6.438663 7.423649 7.301245 6.143059 4.914290 47 H 6.771789 7.924891 8.077506 7.111233 5.801515 48 H 7.828308 8.929712 8.929465 7.816219 6.535085 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654295 5.645098 6.483818 7.257125 7.265020 33 H 3.118534 3.594320 4.004602 4.031076 3.601442 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036576 4.993672 5.047801 4.094466 36 H 7.295126 8.312987 9.599297 10.021858 9.202087 37 H 8.338131 9.150183 10.519387 11.160744 10.513841 38 H 10.060628 10.644262 12.029928 12.855623 12.386486 39 H 8.159280 8.201724 9.487560 10.617624 10.592944 40 H 5.900339 6.136315 7.476989 8.482168 8.319593 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084131 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487681 5.711455 6.130628 5.424677 46 H 3.320375 3.653667 4.738859 5.444904 5.226985 47 H 4.006637 4.726725 5.642018 5.964147 5.410573 48 H 2.663789 3.188637 3.929219 4.240287 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514543 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937918 4.899516 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842286 8.677247 8.558998 5.246693 5.201355 37 H 9.136162 8.297863 9.273492 5.652420 6.812385 38 H 11.039083 9.039959 10.892938 7.038715 8.940028 39 H 9.449528 7.313900 9.450670 5.027419 8.081432 40 H 7.127299 6.394645 7.532531 2.767117 5.623235 41 H 3.368335 5.285890 4.134754 3.165038 4.518035 42 H 3.389608 8.044766 4.798039 6.928784 6.055454 43 H 2.134963 8.059012 4.132740 6.554556 4.565498 44 H 2.791908 5.150434 2.706498 3.631944 2.574909 45 H 4.098062 4.579261 3.799996 2.544910 3.017899 46 H 4.248058 7.374731 6.209542 2.666756 3.061480 47 H 4.429977 8.567316 6.828813 3.905823 2.517679 48 H 3.069203 7.874703 5.717750 3.760577 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310166 0.000000 38 H 4.711479 2.459584 0.000000 39 H 6.297339 4.956762 4.300709 0.000000 40 H 4.757461 4.296997 4.956641 2.475663 0.000000 41 H 8.214715 8.816707 10.106698 7.357346 5.450516 42 H 11.084968 12.244089 13.927739 11.594673 9.501881 43 H 9.709103 11.156549 13.133669 11.554020 9.237530 44 H 6.037523 7.109328 9.066292 8.305734 6.107538 45 H 4.817796 5.517104 7.341641 6.676272 4.594703 46 H 5.810678 6.875702 8.450146 6.369307 4.032637 47 H 5.372553 6.960236 8.855911 7.529323 5.142423 48 H 6.701208 8.108446 9.920199 8.081964 5.695512 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961568 4.511425 0.000000 45 H 4.563514 7.189300 6.073256 1.774091 0.000000 46 H 3.492818 6.401561 6.062541 4.763049 4.394182 47 H 4.895081 6.879771 5.991001 4.921321 4.816771 48 H 3.550845 5.138578 4.553023 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437091283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= -0.000004 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000023 -0.000012 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3163 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 2 cycles NFock= 2 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 -0.000000171 -0.000001091 -0.000000837 2 9 0.000000010 -0.000000343 -0.000000282 3 9 0.000001083 0.000001364 0.000000560 4 8 0.000000258 0.000000377 0.000000162 5 7 -0.000000534 0.000000489 0.000000354 6 7 -0.000000801 0.000000351 0.000000886 7 7 -0.000001169 0.000000835 0.000000956 8 7 0.000000168 -0.000000390 -0.000000245 9 7 -0.000000247 0.000000113 0.000000192 10 6 -0.000001028 0.000000697 0.000001191 11 6 -0.000000910 0.000000577 0.000000792 12 6 -0.000000565 -0.000000133 0.000000180 13 6 0.000000128 0.000000089 -0.000000043 14 6 0.000000287 -0.000000348 -0.000000438 15 6 0.000000923 -0.000000187 -0.000000606 16 6 0.000000119 -0.000000580 -0.000000513 17 6 -0.000000269 -0.000001168 -0.000000801 18 6 -0.000000062 -0.000000658 -0.000000535 19 6 -0.000000407 0.000000073 -0.000000082 20 6 -0.000000164 -0.000000514 -0.000000365 21 6 -0.000000397 -0.000000726 -0.000000340 22 6 -0.000000247 -0.000000738 -0.000000310 23 6 -0.000000184 -0.000000196 -0.000000022 24 6 0.000000117 0.000000050 0.000000239 25 6 0.000000148 -0.000000179 -0.000000145 26 6 0.000000310 0.000000318 0.000000028 27 6 0.000000559 0.000000756 0.000000335 28 6 0.000000739 0.000000937 0.000000477 29 6 0.000000678 0.000000760 0.000000239 30 6 0.000000351 0.000000320 0.000000109 31 6 0.000000186 0.000000090 0.000000038 32 1 -0.000001102 0.000000984 0.000001333 33 1 -0.000000667 0.000000405 0.000000788 34 1 0.000000156 0.000000192 0.000000071 35 1 0.000000171 -0.000000605 -0.000000546 36 1 -0.000000399 -0.000001424 -0.000000919 37 1 -0.000000665 -0.000001088 -0.000000562 38 1 -0.000000710 -0.000000806 -0.000000372 39 1 0.000000276 0.000000420 0.000000166 40 1 0.000000360 0.000000128 -0.000000093 41 1 0.000000645 0.000000921 0.000000383 42 1 0.000000816 0.000000937 0.000000323 43 1 0.000000308 0.000000139 -0.000000049 44 1 -0.000000590 -0.000000308 0.000000069 45 1 -0.000000620 -0.000000255 0.000000113 46 1 0.000001037 0.000000003 -0.000000453 47 1 0.000001022 -0.000000509 -0.000000897 48 1 0.000001054 -0.000000077 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 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 0.000000276 RMS 0.000000042 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= -6.14D-11 DEPred=-3.50D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.08516225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 -0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.083286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972146 6.683888 2 9 0 -2.022718 10.800281 2.799957 3 9 0 2.363366 9.401682 -0.057872 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115797 11.188038 5.100697 6 7 0 2.092483 10.915209 5.989030 7 7 0 2.736804 12.567199 4.584379 8 7 0 -0.483741 7.382288 6.488683 9 7 0 3.757603 4.217029 11.984185 10 6 0 3.038561 11.767007 5.638110 11 6 0 1.518600 12.169529 4.271781 12 6 0 -0.113289 10.433296 5.104932 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348429 8.333687 4.370284 15 6 0 -1.349774 7.107163 3.450945 16 6 0 -1.467934 7.888965 5.800946 17 6 0 -2.181497 7.280204 8.044549 18 6 0 -0.860939 7.037299 7.767576 19 6 0 2.977488 4.699673 11.271013 20 6 0 0.126035 6.446911 8.681544 21 6 0 -0.110901 6.377425 10.061345 22 6 0 0.818119 5.803933 10.912880 23 6 0 2.015366 5.291655 10.394972 24 6 0 2.267367 5.364746 9.019359 25 6 0 1.329191 5.937554 8.175648 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172049 9.309960 1.960960 28 6 0 1.278452 9.746387 0.649449 29 6 0 0.303700 10.525247 0.045851 30 6 0 -0.815978 10.874531 0.793110 31 6 0 -0.919920 10.436966 2.102816 32 1 0 3.979971 11.816146 6.168286 33 1 0 0.898759 12.558110 3.475569 34 1 0 0.937440 8.020063 5.322184 35 1 0 -2.212718 8.960727 4.132437 36 1 0 -2.731541 7.071933 8.950879 37 1 0 -1.022407 6.792095 10.479771 38 1 0 0.629001 5.756760 11.979935 39 1 0 3.195399 4.970010 8.619768 40 1 0 1.519380 5.989259 7.109467 41 1 0 1.954084 8.706430 2.404514 42 1 0 0.422943 10.848267 -0.982147 43 1 0 -1.610940 11.481367 0.373716 44 1 0 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6.318378 9.529201 4.990237 5.899964 18 C 2.541608 6.339322 8.787724 4.090027 5.314919 19 C 8.186564 11.574898 12.281273 8.002263 9.145358 20 C 3.981020 7.626404 9.492824 4.770566 6.023320 21 C 4.698409 8.714612 10.847428 6.093155 7.018178 22 C 6.072019 9.942503 11.648562 6.981163 7.928346 23 C 6.761970 10.214467 11.237232 6.787209 7.975331 24 C 6.292198 9.307569 9.934898 5.628990 7.112859 25 C 4.977259 7.986205 8.992250 4.490076 6.088386 26 C 5.254870 2.374472 3.622399 2.352801 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078369 1.340210 4.026917 4.681711 29 C 7.825726 3.615655 2.348484 4.938827 5.162389 30 C 6.908506 2.342898 3.605784 4.790581 4.731315 31 C 5.588267 1.354314 4.064524 3.680152 3.700749 32 H 7.951302 6.957722 6.870815 4.772582 3.120538 33 H 6.798846 3.475836 4.959165 4.242361 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180713 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449983 7.227507 10.608648 6.054372 6.824092 37 H 4.422725 8.720420 11.371690 6.593293 7.268471 38 H 6.770983 10.804662 12.696546 8.003205 8.778364 39 H 7.117950 9.751462 9.779235 5.816482 7.441269 40 H 4.918264 7.366429 7.982963 3.637333 5.587964 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131597 43 H 7.345498 2.553445 4.506269 5.759951 5.464933 44 H 4.159681 2.309264 6.124348 3.357273 2.074354 45 H 3.480428 3.831557 6.766398 2.732965 2.038050 46 H 4.210524 4.649891 5.477961 2.605012 5.157843 47 H 3.467502 4.391936 6.575053 3.931238 5.952275 48 H 4.608120 3.475544 4.880063 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400923 6.393871 0.000000 9 N 9.142217 11.203772 7.629444 0.000000 10 C 1.320518 1.357098 5.688220 9.888976 0.000000 11 C 2.202635 1.319045 5.642844 11.302060 2.083065 12 C 2.424727 3.598270 3.370557 10.047383 3.463700 13 C 3.299930 4.399372 2.972982 10.018962 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913523 3.170734 10.356368 6.764268 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975393 8.007170 2.305106 7.757363 7.291869 18 C 5.188846 7.325046 1.377267 6.860368 6.489288 19 C 8.204601 10.327971 6.484382 1.161955 9.037728 20 C 5.575145 7.814141 2.460772 5.391484 6.785920 21 C 6.483066 8.741847 3.729970 4.830108 7.650602 22 C 7.210649 9.459020 4.874379 3.508066 8.265096 23 C 7.144413 9.339005 5.086785 2.591488 8.099682 24 C 6.326225 8.471408 4.247752 3.511161 7.281245 25 C 5.490079 7.670123 2.867025 4.833461 6.583583 26 C 4.052576 4.377406 4.430650 11.359820 4.677855 27 C 4.432762 4.465467 5.192093 11.536380 4.800249 28 C 5.526293 5.056426 6.541478 12.852868 5.662829 29 C 6.218777 5.539657 7.211680 13.937248 6.347818 30 C 5.954694 5.464531 6.689222 13.801454 6.255239 31 C 4.940238 4.905882 5.362568 12.578088 5.471462 32 H 2.099149 2.149025 6.299720 9.571870 1.081551 33 H 3.231344 2.146615 6.146486 12.253292 3.143435 34 H 3.187582 4.945555 1.946081 8.173043 4.307448 35 H 5.079537 6.140738 3.321554 10.945197 6.141514 36 H 6.842115 8.897588 3.348333 7.711058 8.143233 37 H 6.846121 9.068580 4.070292 5.634068 8.042567 38 H 8.040046 10.272253 5.833900 3.486967 9.063542 39 H 6.594134 8.614636 4.888423 3.493187 7.423883 40 H 5.084173 7.150349 2.517618 5.649187 6.152655 41 H 4.212673 4.502222 4.937285 10.732078 4.582507 42 H 7.168623 6.268564 8.285432 14.940517 7.177280 43 H 6.750380 6.149113 7.447539 14.710366 7.029460 44 H 3.252660 3.966345 4.092030 10.983491 4.115275 45 H 2.499608 4.181589 2.757105 9.226333 3.733250 46 H 5.616737 6.922447 2.988363 9.630081 6.632281 47 H 6.621224 7.907317 3.466597 10.528592 7.723575 48 H 6.082929 6.931980 4.178291 11.320454 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199304 4.781299 4.814824 3.912039 4.671499 18 C 6.650005 4.379663 4.270399 3.668768 4.344783 19 C 10.340036 8.969275 8.934654 8.918501 9.256061 20 C 7.357553 5.361035 5.284903 4.931625 5.474770 21 C 8.350018 6.404384 6.529780 6.143827 6.764962 22 C 9.225816 7.485372 7.597303 7.341604 7.879000 23 C 9.222006 7.678032 7.633460 7.540950 7.927152 24 C 8.330979 6.832310 6.601567 6.595641 6.864908 25 C 7.356192 5.632206 5.345052 5.233727 5.555867 26 C 3.298952 2.513351 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620879 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660628 29 C 4.694478 5.077069 4.349244 5.121834 5.100191 30 C 4.385023 4.390930 3.847890 4.419906 4.641346 31 C 3.694938 3.108596 2.562016 3.122309 3.617986 32 H 3.127292 4.449468 5.211947 6.614542 7.613451 33 H 1.081274 2.862498 3.565366 4.867865 5.896552 34 H 4.319625 2.641008 1.922198 2.495930 3.092939 35 H 4.923267 2.742591 2.168247 1.093959 2.155181 36 H 8.120538 5.739801 5.874169 4.948421 5.670961 37 H 8.597247 6.555436 6.819581 6.309408 7.043495 38 H 10.066312 8.347854 8.559957 8.273909 8.859052 39 H 8.576113 7.290335 6.944127 7.072397 7.207131 40 H 6.800602 5.141326 4.625564 4.606929 4.781897 41 H 3.958458 3.814230 2.720999 3.861319 3.816825 42 H 5.527202 6.124726 5.433032 6.173280 6.065533 43 H 5.046038 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028176 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756233 10.303394 6.767303 27 C 4.871779 7.237142 6.558569 10.544735 7.379528 28 C 6.126220 8.528822 7.910998 11.881652 8.759517 29 C 6.573416 8.982520 8.552614 12.926357 9.551941 30 C 5.866607 8.207752 7.960499 12.739926 9.094976 31 C 4.524246 6.845503 6.606869 11.496180 7.764935 32 H 6.725872 7.877741 6.987812 8.814022 7.070924 33 H 5.727960 7.630192 7.210909 11.262553 8.065111 34 H 2.456059 4.205523 3.190601 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740812 2.728039 4.582952 2.161410 38 H 6.864644 5.070212 4.647975 2.671216 3.407150 39 H 6.181644 5.880381 4.631824 2.673886 3.406765 40 H 3.774275 4.029567 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282738 9.783469 6.917246 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510041 8.764529 8.659181 13.630705 9.868274 44 H 3.390473 5.145674 5.013289 9.889702 6.133420 45 H 2.544598 3.911645 3.527754 8.134146 4.477006 46 H 2.764363 4.799053 4.188164 8.566963 5.082367 47 H 2.690591 4.481888 4.391375 9.420234 5.574246 48 H 3.434104 5.704711 5.401273 10.236036 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038587 9.082110 9.040807 7.933346 6.720667 27 C 8.709878 9.620518 9.380326 8.159989 7.072493 28 C 10.092770 11.004220 10.740712 9.499059 8.435250 29 C 10.848338 11.859500 11.722823 10.536157 9.391068 30 C 10.325758 11.436389 11.462145 10.369953 9.136595 31 C 8.970651 10.104603 10.190681 9.150125 7.885588 32 H 7.840333 8.285842 8.018324 7.258249 6.753811 33 H 9.088054 10.046840 10.095856 9.184290 8.130669 34 H 5.124151 6.015093 5.859975 4.742205 3.554232 35 H 6.800223 8.070051 8.399888 7.542164 6.167029 36 H 2.929715 4.249395 5.271425 5.282826 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061302 8.689756 7.417626 6.431419 42 H 11.926112 12.926451 12.761293 11.554264 10.430801 43 H 11.052172 12.215055 12.324293 11.278362 10.012411 44 H 7.098531 8.256922 8.569984 7.791055 6.554324 45 H 5.418155 6.521656 6.823483 6.103214 4.910209 46 H 6.438661 7.423644 7.301233 6.143041 4.914271 47 H 6.771800 7.924899 8.077501 7.111215 5.801497 48 H 7.828307 8.929709 8.929456 7.816206 6.535072 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654285 5.645085 6.483801 7.257106 7.265004 33 H 3.118536 3.594330 4.004610 4.031078 3.601436 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295123 8.312987 9.599296 10.021856 9.202083 37 H 8.338105 9.150160 10.519364 11.160720 10.513815 38 H 10.060612 10.644247 12.029914 12.855608 12.386469 39 H 8.159311 8.201758 9.487594 10.617656 10.592973 40 H 5.900375 6.136352 7.477024 8.482201 8.319624 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962248 4.031723 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320381 3.653674 4.738867 5.444913 5.226994 47 H 4.006636 4.726724 5.642016 5.964146 5.410573 48 H 2.663788 3.188631 3.929216 4.240288 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514531 0.000000 33 H 3.113084 4.158738 0.000000 34 H 4.433457 4.937927 4.899526 0.000000 35 H 2.823114 7.116705 4.801450 3.496261 0.000000 36 H 7.842282 8.677256 8.558986 5.246694 5.201356 37 H 9.136135 8.297817 9.273438 5.652398 6.812375 38 H 11.039066 9.039935 10.892905 7.038702 8.940022 39 H 9.449557 7.314020 9.450746 5.027450 8.081440 40 H 7.127331 6.394758 7.532608 2.767164 5.623245 41 H 3.368335 5.285880 4.134768 3.165038 4.518033 42 H 3.389608 8.044746 4.798040 6.928784 6.055451 43 H 2.134963 8.058995 4.132730 6.554556 4.565495 44 H 2.791911 5.150434 2.706494 3.631943 2.574909 45 H 4.098064 4.579261 3.799994 2.544908 3.017908 46 H 4.248066 7.374731 6.209550 2.666749 3.061480 47 H 4.429977 8.567317 6.828812 3.905820 2.517677 48 H 3.069207 7.874694 5.717749 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310186 0.000000 38 H 4.711486 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757448 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816686 10.106686 7.357382 5.450557 42 H 11.084966 12.244065 13.927724 11.594705 9.501913 43 H 9.709098 11.156522 13.133651 11.554048 9.237559 44 H 6.037507 7.109275 9.066257 8.305774 6.107585 45 H 4.817789 5.517053 7.341607 6.676313 4.594757 46 H 5.810678 6.875705 8.450145 6.369283 4.032607 47 H 5.372563 6.960256 8.855925 7.529297 5.142389 48 H 6.701212 8.108447 9.920199 8.081947 5.695494 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456336 5.961573 4.511429 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492823 6.401571 6.062549 4.763049 4.394180 47 H 4.895080 6.879770 5.991000 4.921319 4.816775 48 H 3.550837 5.138579 4.553029 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434211439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000017 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000157 -0.000001177 -0.000000807 2 9 -0.000000092 -0.000000306 -0.000000197 3 9 0.000000971 0.000001393 0.000000638 4 8 0.000000274 0.000000390 0.000000208 5 7 -0.000000856 0.000000006 0.000000822 6 7 -0.000000981 0.000000650 0.000000534 7 7 -0.000000805 0.000000907 0.000001346 8 7 0.000000058 -0.000000359 -0.000000447 9 7 -0.000000311 0.000000093 0.000000180 10 6 -0.000000875 0.000000799 0.000000979 11 6 -0.000000799 0.000000394 0.000000774 12 6 -0.000000334 0.000000085 0.000000152 13 6 0.000000026 -0.000000055 0.000000036 14 6 0.000000369 -0.000000235 -0.000000469 15 6 0.000000839 -0.000000271 -0.000000592 16 6 0.000000190 -0.000000684 -0.000000434 17 6 -0.000000248 -0.000001117 -0.000000721 18 6 -0.000000103 -0.000000645 -0.000000571 19 6 -0.000000108 0.000000006 0.000000088 20 6 -0.000000192 -0.000000499 -0.000000308 21 6 -0.000000410 -0.000000829 -0.000000296 22 6 -0.000000594 -0.000000568 -0.000000327 23 6 -0.000000167 -0.000000250 0.000000009 24 6 0.000000131 0.000000069 0.000000027 25 6 0.000000164 -0.000000049 -0.000000208 26 6 0.000000306 0.000000300 0.000000064 27 6 0.000000556 0.000000735 0.000000342 28 6 0.000000852 0.000000945 0.000000291 29 6 0.000000666 0.000000743 0.000000293 30 6 0.000000370 0.000000317 0.000000083 31 6 0.000000241 0.000000087 -0.000000088 32 1 -0.000001176 0.000000993 0.000001306 33 1 -0.000000789 0.000000497 0.000000611 34 1 0.000000213 0.000000189 0.000000061 35 1 0.000000179 -0.000000563 -0.000000525 36 1 -0.000000403 -0.000001382 -0.000000926 37 1 -0.000000653 -0.000001144 -0.000000576 38 1 -0.000000719 -0.000000849 -0.000000326 39 1 0.000000350 0.000000427 0.000000144 40 1 0.000000391 0.000000135 -0.000000078 41 1 0.000000666 0.000000908 0.000000421 42 1 0.000000824 0.000000934 0.000000339 43 1 0.000000309 0.000000138 -0.000000039 44 1 -0.000000649 -0.000000289 0.000000057 45 1 -0.000000660 -0.000000318 0.000000038 46 1 0.000001038 0.000000028 -0.000000464 47 1 0.000001047 -0.000000503 -0.000000886 48 1 0.000001049 -0.000000077 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000229 RMS 0.000000046 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 4.64D-11 DEPred=-1.08D-11 R=-4.28D+00 Trust test=-4.28D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.92746144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 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1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 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-0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.174136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972133 6.683886 2 9 0 -2.022715 10.800295 2.799959 3 9 0 2.363349 9.401658 -0.057883 4 8 0 1.083664 8.433643 4.451397 5 7 0 1.115813 11.188026 5.100699 6 7 0 2.092489 10.915190 5.989041 7 7 0 2.736844 12.567161 4.584385 8 7 0 -0.483746 7.382300 6.488686 9 7 0 3.757619 4.217063 11.984186 10 6 0 3.038582 11.766972 5.638124 11 6 0 1.518637 12.169505 4.271780 12 6 0 -0.113282 10.433300 5.104928 13 6 0 -0.057447 9.194438 4.170706 14 6 0 -1.348438 8.333698 4.370288 15 6 0 -1.349798 7.107175 3.450946 16 6 0 -1.467941 7.888971 5.800949 17 6 0 -2.181506 7.280190 8.044545 18 6 0 -0.860945 7.037299 7.767576 19 6 0 2.977502 4.699703 11.271013 20 6 0 0.126033 6.446917 8.681544 21 6 0 -0.110931 6.377366 10.061338 22 6 0 0.818093 5.803883 10.912872 23 6 0 2.015375 5.291676 10.394972 24 6 0 2.267404 5.364830 9.019368 25 6 0 1.329223 5.937630 8.175657 26 6 0 0.054292 9.652224 2.721911 27 6 0 1.172038 9.309948 1.960954 28 6 0 1.278440 9.746373 0.649442 29 6 0 0.303692 10.525239 0.045846 30 6 0 -0.815981 10.874533 0.793108 31 6 0 -0.919922 10.436971 2.102815 32 1 0 3.979987 11.816101 6.168307 33 1 0 0.898807 12.558089 3.475560 34 1 0 0.937433 8.020063 5.322183 35 1 0 -2.212723 8.960745 4.132447 36 1 0 -2.731552 7.071913 8.950873 37 1 0 -1.022466 6.791978 10.479759 38 1 0 0.628952 5.756659 11.979921 39 1 0 3.195462 4.970150 8.619783 40 1 0 1.519435 5.989382 7.109483 41 1 0 1.954070 8.706413 2.404507 42 1 0 0.422933 10.848257 -0.982153 43 1 0 -1.610940 11.481374 0.373716 44 1 0 -0.936739 11.089843 4.817261 45 1 0 -0.268736 10.108208 6.135429 46 1 0 -0.459646 6.501019 3.633315 47 1 0 -2.235866 6.493285 3.632630 48 1 0 -1.352911 7.413220 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895337 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786257 0.000000 5 N 5.428745 3.910767 5.599859 2.830062 0.000000 6 N 5.889409 5.207528 6.239346 3.088714 1.348142 7 N 7.615182 5.381393 5.631213 4.453837 2.190054 8 N 2.554263 5.259070 7.418984 2.777164 4.355301 9 N 9.345456 12.692566 13.184667 9.037283 10.146716 10 C 7.175859 5.882717 6.204445 4.042413 2.078712 11 C 6.595907 4.072120 5.207733 3.765386 1.346356 12 C 4.081866 3.015543 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840992 15 C 3.714428 3.809953 5.600357 2.946550 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248517 17 C 1.714132 6.318388 9.529200 4.990240 5.899976 18 C 2.541609 6.339327 8.787723 4.090027 5.314917 19 C 8.186566 11.574893 12.281264 8.002256 9.145327 20 C 3.981020 7.626405 9.492821 4.770563 6.023307 21 C 4.698408 8.714633 10.847443 6.093173 7.018211 22 C 6.072019 9.942519 11.648573 6.981176 7.928366 23 C 6.761972 10.214464 11.237225 6.787203 7.975304 24 C 6.292202 9.307547 9.934871 5.628961 7.112787 25 C 4.977262 7.986183 8.992224 4.490044 6.088314 26 C 5.254877 2.374472 3.622399 2.352801 3.023929 27 C 6.417187 3.623743 2.345918 2.641596 3.659008 28 C 7.585368 4.078370 1.340210 4.026917 4.681720 29 C 7.825731 3.615655 2.348484 4.938827 5.162399 30 C 6.908514 2.342898 3.605784 4.790582 4.731326 31 C 5.588277 1.354314 4.064524 3.680152 3.700758 32 H 7.951310 6.957734 6.870844 4.772577 3.120538 33 H 6.798879 3.475855 4.959148 4.242345 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180702 35 H 2.836822 2.279379 6.220426 3.353466 4.120370 36 H 2.449981 7.227518 10.608647 6.054375 6.824107 37 H 4.422724 8.720461 11.371722 6.593330 7.268546 38 H 6.770981 10.804688 12.696569 8.003229 8.778409 39 H 7.117954 9.751426 9.779190 5.816434 7.441160 40 H 4.918271 7.366390 7.982916 3.637269 5.587846 41 H 6.558436 4.511712 2.591184 2.240931 3.759060 42 H 8.859642 4.504206 2.590779 5.982507 6.131608 43 H 7.345508 2.553446 4.506269 5.759951 5.464943 44 H 4.159716 2.309262 6.124343 3.357273 2.074355 45 H 3.480446 3.831551 6.766401 2.732969 2.038050 46 H 4.210512 4.649886 5.477951 2.605014 5.157840 47 H 3.467478 4.391936 6.575051 3.931240 5.952274 48 H 4.608106 3.475537 4.880065 3.343438 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400902 6.393852 0.000000 9 N 9.142173 11.203713 7.629445 0.000000 10 C 1.320518 1.357098 5.688197 9.888915 0.000000 11 C 2.202635 1.319046 5.642831 11.302017 2.083065 12 C 2.424727 3.598270 3.370553 10.047371 3.463701 13 C 3.299933 4.399370 2.972979 10.018955 4.284465 14 C 4.596133 5.887069 2.477995 10.049375 5.713205 15 C 5.726451 6.913521 3.170742 10.356382 6.764268 16 C 4.676541 6.406692 1.303203 8.889421 5.947616 17 C 5.975395 8.007180 2.305106 7.757366 7.291871 18 C 5.188833 7.325037 1.377267 6.860369 6.489274 19 C 8.204557 10.327914 6.484383 1.161955 9.037669 20 C 5.575121 7.814118 2.460772 5.391485 6.785891 21 C 6.483093 8.741876 3.729976 4.830107 7.650627 22 C 7.210662 9.459032 4.874383 3.508065 8.265105 23 C 7.144374 9.338958 5.086785 2.591488 8.099630 24 C 6.326134 8.471306 4.247748 3.511162 7.281136 25 C 5.489988 7.670027 2.867019 4.833462 6.583480 26 C 4.052588 4.377414 4.430648 11.359813 4.677867 27 C 4.432778 4.465473 5.192091 11.536373 4.800263 28 C 5.526313 5.056438 6.541476 12.852861 5.662850 29 C 6.218796 5.539676 7.211679 13.937240 6.347841 30 C 5.954710 5.464552 6.689221 13.801447 6.255260 31 C 4.940250 4.905899 5.362567 12.578082 5.471477 32 H 2.099149 2.149025 6.299694 9.571795 1.081551 33 H 3.231344 2.146615 6.146477 12.253255 3.143435 34 H 3.187572 4.945536 1.946078 8.173037 4.307432 35 H 5.079532 6.140741 3.321553 10.945196 6.141512 36 H 6.842119 8.897602 3.348333 7.711064 8.143238 37 H 6.846194 9.068660 4.070303 5.634066 8.042643 38 H 8.040088 10.272297 5.833906 3.486966 9.063584 39 H 6.594001 8.614485 4.888416 3.493190 7.423724 40 H 5.084030 7.150202 2.517607 5.649187 6.152499 41 H 4.212688 4.502219 4.937281 10.732070 4.582517 42 H 7.168643 6.268585 8.285431 14.940509 7.177305 43 H 6.750395 6.149138 7.447539 14.710359 7.029481 44 H 3.252659 3.966348 4.092033 10.983483 4.115275 45 H 2.499606 4.181590 2.757099 9.226326 3.733250 46 H 5.616738 6.922439 2.988374 9.630100 6.632278 47 H 6.621221 7.907316 3.466602 10.528607 7.723572 48 H 6.082936 6.931985 4.178298 11.320470 6.979503 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965325 2.520204 1.502949 2.479451 17 C 7.199320 4.781317 4.814831 3.912039 4.671490 18 C 6.650003 4.379670 4.270402 3.668769 4.344785 19 C 10.339995 8.969263 8.934647 8.918502 9.256074 20 C 7.357539 5.361035 5.284902 4.931626 5.474776 21 C 8.350050 6.404420 6.529800 6.143835 6.764960 22 C 9.225834 7.485397 7.597318 7.341609 7.879001 23 C 9.221972 7.678023 7.633455 7.540952 7.927164 24 C 8.330897 6.832268 6.601541 6.595637 6.864928 25 C 7.356113 5.632161 5.345024 5.233722 5.555887 26 C 3.298954 2.513351 1.523504 2.534425 2.996705 27 C 3.692846 3.577505 2.531400 3.620878 3.664962 28 C 4.364699 4.718063 3.806380 4.768735 4.660625 29 C 4.694487 5.077069 4.349244 5.121834 5.100186 30 C 4.385036 4.390930 3.847890 4.419906 4.641342 31 C 3.694950 3.108596 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211948 6.614538 7.613452 33 H 1.081274 2.862499 3.565362 4.867867 5.896550 34 H 4.319608 2.641006 1.922197 2.495932 3.092947 35 H 4.923271 2.742588 2.168246 1.093959 2.155181 36 H 8.120558 5.739821 5.874176 4.948420 5.670950 37 H 8.597326 6.555505 6.819621 6.309422 7.043487 38 H 10.066358 8.347898 8.559982 8.273917 8.859049 39 H 8.575989 7.290267 6.944084 7.072389 7.207158 40 H 6.800476 5.141246 4.625510 4.606918 4.781929 41 H 3.958448 3.814231 2.720998 3.861317 3.816824 42 H 5.527211 6.124726 5.433032 6.173280 6.065529 43 H 5.046055 5.072062 4.696866 5.094052 5.354546 44 H 2.737169 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725870 4.169094 46 H 6.037629 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862121 4.238383 2.824822 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484479 3.718940 1.401057 26 C 3.860924 6.241456 5.756235 10.303387 6.767302 27 C 4.871779 7.237144 6.558568 10.544727 7.379526 28 C 6.126220 8.528823 7.910998 11.881644 8.759515 29 C 6.573416 8.982524 8.552615 12.926350 9.551940 30 C 5.866609 8.207758 7.960502 12.739919 9.094976 31 C 4.524248 6.845510 6.606873 11.496174 7.764936 32 H 6.725862 7.877737 6.987791 8.813949 7.070888 33 H 5.727966 7.630215 7.210912 11.262518 8.065103 34 H 2.456058 4.205525 3.190601 7.111628 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603313 2.937508 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029577 2.682802 4.594298 2.149950 41 H 4.890214 7.137726 6.282736 9.783460 6.917242 42 H 7.638275 10.049651 9.629616 13.945272 10.622946 43 H 6.510044 8.764537 8.659184 13.630699 9.868274 44 H 3.390486 5.145702 5.013303 9.889696 6.133427 45 H 2.544599 3.911662 3.527761 8.134139 4.477008 46 H 2.764363 4.799047 4.188168 8.566981 5.082377 47 H 2.690587 4.481871 4.391371 9.420247 5.574249 48 H 3.434103 5.704704 5.401275 10.236050 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038606 9.082124 9.040802 7.933321 6.720641 27 C 8.709895 9.620531 9.380320 8.159963 7.072466 28 C 10.092786 11.004233 10.740706 9.499033 8.435225 29 C 10.848356 11.859514 11.722818 10.536132 9.391044 30 C 10.325777 11.436403 11.462140 10.369929 9.136572 31 C 8.970671 10.104618 10.190677 9.150102 7.885565 32 H 7.840353 8.285845 8.018261 7.258125 6.753697 33 H 9.088090 10.046862 10.095829 9.184217 8.130600 34 H 5.124168 6.015105 5.859969 4.742178 3.554200 35 H 6.800230 8.070055 8.399887 7.542157 6.167022 36 H 2.929707 4.249391 5.271431 5.282839 4.286893 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265334 9.061314 8.689749 7.417597 6.431390 42 H 11.926129 12.926464 12.761287 11.554240 10.430777 43 H 11.052191 12.215069 12.324289 11.278340 10.012390 44 H 7.098572 8.256953 8.569981 7.791020 6.554289 45 H 5.418196 6.521686 6.823479 6.103175 4.910166 46 H 6.438662 7.423649 7.301250 6.143069 4.914299 47 H 6.771785 7.924889 8.077512 7.111245 5.801527 48 H 7.828308 8.929713 8.929469 7.816226 6.535091 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654299 5.645104 6.483827 7.257134 7.265027 33 H 3.118532 3.594316 4.004599 4.031076 3.601445 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295129 8.312989 9.599298 10.021859 9.202090 37 H 8.338143 9.150195 10.519399 11.160756 10.513853 38 H 10.060637 10.644271 12.029938 12.855632 12.386494 39 H 8.159269 8.201713 9.487550 10.617614 10.592934 40 H 5.900326 6.136301 7.476977 8.482157 8.319582 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907407 4.962242 4.031718 45 H 3.458956 4.487682 5.711456 6.130628 5.424677 46 H 3.320374 3.653665 4.738856 5.444903 5.226985 47 H 4.006636 4.726722 5.642015 5.964145 5.410572 48 H 2.663788 3.188634 3.929216 4.240285 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514548 0.000000 33 H 3.113093 4.158739 0.000000 34 H 4.433457 4.937911 4.899510 0.000000 35 H 2.823116 7.116702 4.801459 3.496261 0.000000 36 H 7.842290 8.677255 8.559012 5.246697 5.201355 37 H 9.136174 8.297889 9.273518 5.652432 6.812389 38 H 11.039091 9.039973 10.892953 7.038723 8.940029 39 H 9.449518 7.313840 9.450634 5.027407 8.081429 40 H 7.127288 6.394590 7.532496 2.767098 5.623233 41 H 3.368335 5.285896 4.134748 3.165038 4.518034 42 H 3.389608 8.044777 4.798039 6.928784 6.055454 43 H 2.134963 8.059020 4.132745 6.554556 4.565498 44 H 2.791907 5.150434 2.706500 3.631943 2.574910 45 H 4.098061 4.579260 3.799997 2.544909 3.017896 46 H 4.248058 7.374729 6.209539 2.666758 3.061480 47 H 4.429977 8.567313 6.828814 3.905825 2.517679 48 H 3.069202 7.874703 5.717749 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310159 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297343 4.956761 4.300709 0.000000 40 H 4.757466 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816719 10.106708 7.357335 5.450502 42 H 11.084970 12.244101 13.927748 11.594664 9.501871 43 H 9.709106 11.156561 13.133677 11.554010 9.237520 44 H 6.037537 7.109351 9.066307 8.305714 6.107517 45 H 4.817809 5.517128 7.341656 6.676251 4.594678 46 H 5.810671 6.875698 8.450145 6.369320 4.032651 47 H 5.372543 6.960226 8.855906 7.529340 5.142442 48 H 6.701202 8.108443 9.920199 8.081973 5.695522 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961567 4.511423 0.000000 45 H 4.563516 7.189301 6.073255 1.774091 0.000000 46 H 3.492815 6.401560 6.062541 4.763050 4.394182 47 H 4.895078 6.879769 5.991000 4.921323 4.816770 48 H 3.550842 5.138576 4.553022 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436316102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000024 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2858 2398. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000132 -0.000001105 -0.000000903 2 9 -0.000000015 -0.000000362 -0.000000283 3 9 0.000001090 0.000001369 0.000000553 4 8 0.000000226 0.000000328 0.000000098 5 7 -0.000000472 0.000000554 0.000000339 6 7 -0.000000704 0.000000254 0.000000865 7 7 -0.000001155 0.000000831 0.000000822 8 7 0.000000067 -0.000000430 -0.000000198 9 7 -0.000000194 0.000000150 0.000000178 10 6 -0.000001248 0.000000673 0.000001313 11 6 -0.000000869 0.000000611 0.000000856 12 6 -0.000000594 -0.000000253 0.000000210 13 6 0.000000195 0.000000272 -0.000000017 14 6 0.000000244 -0.000000488 -0.000000406 15 6 0.000001011 -0.000000186 -0.000000574 16 6 0.000000118 -0.000000526 -0.000000556 17 6 -0.000000191 -0.000001130 -0.000000774 18 6 -0.000000049 -0.000000669 -0.000000549 19 6 -0.000000331 -0.000000119 0.000000116 20 6 -0.000000117 -0.000000529 -0.000000296 21 6 -0.000000437 -0.000000738 -0.000000501 22 6 -0.000000293 -0.000000681 -0.000000269 23 6 -0.000000247 -0.000000094 -0.000000126 24 6 0.000000068 0.000000082 0.000000033 25 6 0.000000123 -0.000000149 -0.000000079 26 6 0.000000338 0.000000282 0.000000145 27 6 0.000000613 0.000000744 0.000000269 28 6 0.000000681 0.000000944 0.000000536 29 6 0.000000668 0.000000776 0.000000237 30 6 0.000000415 0.000000306 0.000000032 31 6 0.000000167 0.000000120 0.000000081 32 1 -0.000001102 0.000000999 0.000001319 33 1 -0.000000693 0.000000408 0.000000756 34 1 0.000000150 0.000000215 0.000000064 35 1 0.000000145 -0.000000592 -0.000000547 36 1 -0.000000359 -0.000001441 -0.000000903 37 1 -0.000000679 -0.000001068 -0.000000564 38 1 -0.000000698 -0.000000813 -0.000000321 39 1 0.000000288 0.000000404 0.000000186 40 1 0.000000339 0.000000125 -0.000000080 41 1 0.000000662 0.000000917 0.000000387 42 1 0.000000807 0.000000928 0.000000354 43 1 0.000000312 0.000000131 -0.000000044 44 1 -0.000000580 -0.000000282 0.000000047 45 1 -0.000000608 -0.000000215 0.000000118 46 1 0.000000988 0.000000025 -0.000000486 47 1 0.000000999 -0.000000514 -0.000000886 48 1 0.000001051 -0.000000065 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 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 0.000000244 RMS 0.000000049 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= -1.59D-11 DEPred=-2.17D-11 R= 7.32D-01 Trust test= 7.32D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.07932821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 -0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 -0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11005 0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97791 D8 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55026 0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 -0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 -0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.093174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972149 6.683889 2 9 0 -2.022719 10.800281 2.799956 3 9 0 2.363366 9.401681 -0.057872 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115797 11.188039 5.100697 6 7 0 2.092483 10.915210 5.989030 7 7 0 2.736804 12.567200 4.584379 8 7 0 -0.483741 7.382288 6.488683 9 7 0 3.757603 4.217026 11.984183 10 6 0 3.038561 11.767007 5.638111 11 6 0 1.518600 12.169529 4.271781 12 6 0 -0.113289 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170708 14 6 0 -1.348429 8.333687 4.370285 15 6 0 -1.349774 7.107163 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280207 8.044550 18 6 0 -0.860939 7.037300 7.767577 19 6 0 2.977488 4.699671 11.271012 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110901 6.377423 10.061345 22 6 0 0.818118 5.803930 10.912879 23 6 0 2.015366 5.291654 10.394971 24 6 0 2.267367 5.364748 9.019359 25 6 0 1.329192 5.937556 8.175648 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172049 9.309959 1.960960 28 6 0 1.278452 9.746386 0.649449 29 6 0 0.303700 10.525246 0.045851 30 6 0 -0.815978 10.874530 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979970 11.816146 6.168287 33 1 0 0.898759 12.558110 3.475568 34 1 0 0.937439 8.020063 5.322185 35 1 0 -2.212718 8.960727 4.132437 36 1 0 -2.731540 7.071936 8.950881 37 1 0 -1.022408 6.792091 10.479771 38 1 0 0.628999 5.756755 11.979934 39 1 0 3.195400 4.970013 8.619767 40 1 0 1.519382 5.989263 7.109467 41 1 0 1.954084 8.706430 2.404515 42 1 0 0.422943 10.848265 -0.982148 43 1 0 -1.610940 11.481365 0.373714 44 1 0 -0.936754 11.089831 4.817267 45 1 0 -0.268735 10.108205 6.135432 46 1 0 -0.459622 6.501012 3.633324 47 1 0 -2.235842 6.493270 3.632622 48 1 0 -1.352879 7.413206 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895322 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786256 0.000000 5 N 5.428724 3.910760 5.599851 2.830068 0.000000 6 N 5.889398 5.207522 6.239324 3.088713 1.348142 7 N 7.615160 5.381378 5.631203 4.453850 2.190053 8 N 2.554264 5.259071 7.418985 2.777167 4.355315 9 N 9.345454 12.692572 13.184674 9.037291 10.146750 10 C 7.175845 5.882706 6.204424 4.042419 2.078711 11 C 6.595880 4.072106 5.207735 3.765399 1.346356 12 C 4.081843 3.015545 5.818298 2.420415 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714444 3.809956 5.600360 2.946546 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248518 17 C 1.714133 6.318378 9.529200 4.990237 5.899963 18 C 2.541608 6.339322 8.787723 4.090026 5.314919 19 C 8.186564 11.574899 12.281272 8.002263 9.145359 20 C 3.981020 7.626404 9.492823 4.770566 6.023320 21 C 4.698409 8.714614 10.847428 6.093155 7.018180 22 C 6.072019 9.942505 11.648561 6.981163 7.928348 23 C 6.761970 10.214468 11.237231 6.787209 7.975332 24 C 6.292199 9.307568 9.934896 5.628990 7.112858 25 C 4.977259 7.986204 8.992248 4.490075 6.088385 26 C 5.254869 2.374472 3.622399 2.352800 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659001 28 C 7.585364 4.078370 1.340210 4.026917 4.681711 29 C 7.825726 3.615655 2.348484 4.938826 5.162389 30 C 6.908506 2.342898 3.605784 4.790581 4.731316 31 C 5.588267 1.354314 4.064524 3.680152 3.700750 32 H 7.951301 6.957723 6.870815 4.772582 3.120538 33 H 6.798846 3.475838 4.959165 4.242361 2.136643 34 H 4.129962 4.780563 5.734731 0.975039 3.180713 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449983 7.227507 10.608647 6.054371 6.824091 37 H 4.422725 8.720422 11.371690 6.593294 7.268474 38 H 6.770982 10.804664 12.696546 8.003206 8.778367 39 H 7.117950 9.751461 9.779232 5.816480 7.441267 40 H 4.918264 7.366427 7.982960 3.637331 5.587961 41 H 6.558435 4.511712 2.591184 2.240931 3.759056 42 H 8.859637 4.504206 2.590779 5.982507 6.131597 43 H 7.345498 2.553446 4.506269 5.759951 5.464933 44 H 4.159681 2.309264 6.124347 3.357273 2.074354 45 H 3.480426 3.831557 6.766398 2.732966 2.038050 46 H 4.210524 4.649891 5.477962 2.605012 5.157844 47 H 3.467504 4.391935 6.575052 3.931238 5.952275 48 H 4.608121 3.475543 4.880062 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400922 6.393871 0.000000 9 N 9.142218 11.203773 7.629444 0.000000 10 C 1.320517 1.357098 5.688220 9.888977 0.000000 11 C 2.202635 1.319045 5.642845 11.302061 2.083065 12 C 2.424727 3.598270 3.370557 10.047385 3.463700 13 C 3.299930 4.399372 2.972982 10.018962 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913523 3.170734 10.356367 6.764268 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975392 8.007169 2.305106 7.757363 7.291867 18 C 5.188845 7.325045 1.377267 6.860368 6.489287 19 C 8.204602 10.327972 6.484382 1.161955 9.037729 20 C 5.575144 7.814141 2.460772 5.391484 6.785920 21 C 6.483068 8.741849 3.729971 4.830108 7.650604 22 C 7.210650 9.459022 4.874379 3.508066 8.265098 23 C 7.144414 9.339006 5.086785 2.591488 8.099682 24 C 6.326224 8.471407 4.247751 3.511161 7.281243 25 C 5.490077 7.670121 2.867025 4.833461 6.583581 26 C 4.052576 4.377407 4.430650 11.359820 4.677855 27 C 4.432761 4.465467 5.192093 11.536380 4.800248 28 C 5.526293 5.056427 6.541478 12.852867 5.662829 29 C 6.218777 5.539658 7.211680 13.937247 6.347819 30 C 5.954695 5.464533 6.689222 13.801454 6.255240 31 C 4.940238 4.905883 5.362568 12.578088 5.471462 32 H 2.099149 2.149025 6.299720 9.571871 1.081551 33 H 3.231344 2.146615 6.146486 12.253293 3.143435 34 H 3.187582 4.945556 1.946081 8.173043 4.307448 35 H 5.079537 6.140739 3.321554 10.945197 6.141514 36 H 6.842113 8.897587 3.348333 7.711058 8.143230 37 H 6.846124 9.068583 4.070292 5.634068 8.042570 38 H 8.040049 10.272256 5.833900 3.486968 9.063545 39 H 6.594131 8.614634 4.888422 3.493187 7.423881 40 H 5.084169 7.150345 2.517617 5.649187 6.152651 41 H 4.212672 4.502221 4.937284 10.732077 4.582506 42 H 7.168623 6.268565 8.285432 14.940516 7.177281 43 H 6.750381 6.149115 7.447539 14.710366 7.029461 44 H 3.252660 3.966345 4.092031 10.983493 4.115274 45 H 2.499608 4.181589 2.757106 9.226336 3.733250 46 H 5.616737 6.922448 2.988361 9.630079 6.632282 47 H 6.621224 7.907318 3.466597 10.528591 7.723575 48 H 6.082928 6.931980 4.178290 11.320453 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199303 4.781299 4.814824 3.912039 4.671499 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340037 8.969276 8.934654 8.918501 9.256060 20 C 7.357553 5.361036 5.284903 4.931625 5.474769 21 C 8.350019 6.404386 6.529781 6.143827 6.764961 22 C 9.225818 7.485374 7.597304 7.341604 7.878999 23 C 9.222006 7.678033 7.633460 7.540950 7.927151 24 C 8.330978 6.832310 6.601567 6.595641 6.864907 25 C 7.356190 5.632205 5.345052 5.233726 5.555866 26 C 3.298952 2.513350 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620879 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660628 29 C 4.694479 5.077069 4.349244 5.121834 5.100190 30 C 4.385024 4.390930 3.847890 4.419906 4.641346 31 C 3.694939 3.108596 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613451 33 H 1.081274 2.862498 3.565366 4.867866 5.896553 34 H 4.319625 2.641009 1.922198 2.495930 3.092938 35 H 4.923268 2.742592 2.168247 1.093959 2.155181 36 H 8.120537 5.739801 5.874168 4.948421 5.670961 37 H 8.597250 6.555439 6.819582 6.309408 7.043495 38 H 10.066315 8.347857 8.559958 8.273909 8.859051 39 H 8.576111 7.290334 6.944126 7.072396 7.207130 40 H 6.800599 5.141324 4.625562 4.606928 4.781896 41 H 3.958457 3.814230 2.720999 3.861319 3.816825 42 H 5.527203 6.124726 5.433032 6.173280 6.065533 43 H 5.046040 5.072062 4.696866 5.094051 5.354550 44 H 2.737164 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177099 2.725876 4.169097 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544735 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573416 8.982520 8.552613 12.926357 9.551940 30 C 5.866607 8.207752 7.960499 12.739926 9.094976 31 C 4.524246 6.845503 6.606869 11.496181 7.764935 32 H 6.725871 7.877739 6.987810 8.814023 7.070923 33 H 5.727960 7.630192 7.210909 11.262554 8.065112 34 H 2.456058 4.205522 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740811 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029567 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510041 8.764530 8.659181 13.630706 9.868274 44 H 3.390474 5.145675 5.013290 9.889704 6.133421 45 H 2.544599 3.911644 3.527755 8.134149 4.477007 46 H 2.764362 4.799053 4.188162 8.566961 5.082366 47 H 2.690591 4.481889 4.391375 9.420233 5.574246 48 H 3.434104 5.704712 5.401272 10.236035 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038587 9.082110 9.040807 7.933345 6.720666 27 C 8.709878 9.620518 9.380325 8.159988 7.072492 28 C 10.092770 11.004220 10.740711 9.499057 8.435249 29 C 10.848339 11.859501 11.722823 10.536155 9.391066 30 C 10.325759 11.436389 11.462145 10.369952 9.136593 31 C 8.970652 10.104604 10.190681 9.150124 7.885587 32 H 7.840334 8.285844 8.018325 7.258248 6.753809 33 H 9.088056 10.046842 10.095857 9.184289 8.130667 34 H 5.124151 6.015094 5.859975 4.742205 3.554231 35 H 6.800224 8.070051 8.399888 7.542164 6.167029 36 H 2.929714 4.249394 5.271425 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061302 8.689755 7.417624 6.431417 42 H 11.926112 12.926451 12.761292 11.554263 10.430799 43 H 11.052173 12.215056 12.324293 11.278362 10.012410 44 H 7.098534 8.256925 8.569986 7.791056 6.554324 45 H 5.418158 6.521658 6.823485 6.103215 4.910210 46 H 6.438659 7.423642 7.301231 6.143039 4.914269 47 H 6.771800 7.924898 8.077500 7.111216 5.801497 48 H 7.828306 8.929708 8.929455 7.816205 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654285 5.645085 6.483801 7.257107 7.265004 33 H 3.118537 3.594330 4.004611 4.031079 3.601437 34 H 3.194574 3.607867 4.993089 5.875139 5.633380 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295123 8.312987 9.599296 10.021855 9.202083 37 H 8.338106 9.150161 10.519365 11.160721 10.513816 38 H 10.060613 10.644248 12.029914 12.855609 12.386470 39 H 8.159309 8.201755 9.487592 10.617654 10.592972 40 H 5.900372 6.136349 7.477021 8.482198 8.319622 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907411 4.962247 4.031723 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320382 3.653675 4.738867 5.444914 5.226995 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663787 3.188631 3.929215 4.240287 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514532 0.000000 33 H 3.113085 4.158738 0.000000 34 H 4.433457 4.937927 4.899526 0.000000 35 H 2.823114 7.116705 4.801451 3.496261 0.000000 36 H 7.842282 8.677253 8.558985 5.246693 5.201356 37 H 9.136137 8.297820 9.273441 5.652399 6.812375 38 H 11.039067 9.039938 10.892908 7.038702 8.940023 39 H 9.449555 7.314017 9.450744 5.027449 8.081440 40 H 7.127329 6.394754 7.532605 2.767162 5.623244 41 H 3.368335 5.285880 4.134768 3.165038 4.518034 42 H 3.389609 8.044747 4.798042 6.928783 6.055451 43 H 2.134963 8.058997 4.132731 6.554556 4.565496 44 H 2.791911 5.150434 2.706494 3.631944 2.574909 45 H 4.098064 4.579262 3.799994 2.544909 3.017907 46 H 4.248066 7.374732 6.209551 2.666749 3.061480 47 H 4.429977 8.567317 6.828812 3.905820 2.517676 48 H 3.069206 7.874693 5.717750 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310184 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816687 10.106686 7.357380 5.450554 42 H 11.084966 12.244066 13.927724 11.594703 9.501911 43 H 9.709098 11.156524 13.133653 11.554047 9.237557 44 H 6.037507 7.109279 9.066261 8.305774 6.107583 45 H 4.817788 5.517056 7.341611 6.676314 4.594756 46 H 5.810678 6.875703 8.450143 6.369282 4.032606 47 H 5.372564 6.960256 8.855924 7.529297 5.142390 48 H 6.701213 8.108447 9.920197 8.081945 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492824 6.401571 6.062550 4.763049 4.394181 47 H 4.895080 6.879769 5.990999 4.921319 4.816775 48 H 3.550837 5.138578 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434672154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000021 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1102 310. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000114 -0.000001209 -0.000000794 2 9 -0.000000086 -0.000000300 -0.000000185 3 9 0.000000972 0.000001390 0.000000640 4 8 0.000000299 0.000000385 0.000000241 5 7 -0.000000950 -0.000000037 0.000000797 6 7 -0.000000983 0.000000676 0.000000593 7 7 -0.000000788 0.000000837 0.000001457 8 7 0.000000123 -0.000000338 -0.000000520 9 7 -0.000000312 0.000000075 0.000000198 10 6 -0.000000771 0.000000901 0.000000865 11 6 -0.000000765 0.000000426 0.000000757 12 6 -0.000000365 0.000000092 0.000000117 13 6 0.000000011 -0.000000144 0.000000021 14 6 0.000000377 -0.000000211 -0.000000443 15 6 0.000000783 -0.000000243 -0.000000598 16 6 0.000000123 -0.000000634 -0.000000471 17 6 -0.000000341 -0.000001092 -0.000000733 18 6 -0.000000128 -0.000000682 -0.000000473 19 6 -0.000000104 0.000000048 0.000000056 20 6 -0.000000154 -0.000000514 -0.000000341 21 6 -0.000000460 -0.000000816 -0.000000300 22 6 -0.000000620 -0.000000579 -0.000000277 23 6 -0.000000128 -0.000000294 0.000000024 24 6 0.000000157 0.000000071 0.000000004 25 6 0.000000162 -0.000000026 -0.000000208 26 6 0.000000267 0.000000327 0.000000035 27 6 0.000000561 0.000000736 0.000000341 28 6 0.000000845 0.000000966 0.000000261 29 6 0.000000673 0.000000734 0.000000302 30 6 0.000000374 0.000000318 0.000000092 31 6 0.000000254 0.000000077 -0.000000119 32 1 -0.000001206 0.000000977 0.000001298 33 1 -0.000000790 0.000000491 0.000000622 34 1 0.000000220 0.000000188 0.000000070 35 1 0.000000209 -0.000000560 -0.000000525 36 1 -0.000000397 -0.000001375 -0.000000945 37 1 -0.000000640 -0.000001149 -0.000000564 38 1 -0.000000713 -0.000000846 -0.000000312 39 1 0.000000355 0.000000420 0.000000152 40 1 0.000000397 0.000000127 -0.000000082 41 1 0.000000659 0.000000908 0.000000422 42 1 0.000000825 0.000000934 0.000000341 43 1 0.000000306 0.000000140 -0.000000038 44 1 -0.000000660 -0.000000293 0.000000072 45 1 -0.000000659 -0.000000329 0.000000054 46 1 0.000001072 0.000000013 -0.000000458 47 1 0.000001066 -0.000000501 -0.000000889 48 1 0.000001047 -0.000000083 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001457 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000056 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= 2.36D-11 DEPred=-2.09D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.51088420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -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 0.000307 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.870558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972128 6.683884 2 9 0 -2.022714 10.800298 2.799961 3 9 0 2.363345 9.401655 -0.057885 4 8 0 1.083662 8.433641 4.451396 5 7 0 1.115817 11.188023 5.100700 6 7 0 2.092491 10.915186 5.989043 7 7 0 2.736852 12.567153 4.584385 8 7 0 -0.483747 7.382302 6.488687 9 7 0 3.757623 4.217073 11.984188 10 6 0 3.038586 11.766964 5.638125 11 6 0 1.518644 12.169500 4.271779 12 6 0 -0.113280 10.433300 5.104928 13 6 0 -0.057448 9.194438 4.170706 14 6 0 -1.348439 8.333699 4.370288 15 6 0 -1.349802 7.107177 3.450946 16 6 0 -1.467942 7.888972 5.800949 17 6 0 -2.181508 7.280185 8.044543 18 6 0 -0.860946 7.037298 7.767576 19 6 0 2.977505 4.699710 11.271015 20 6 0 0.126033 6.446918 8.681544 21 6 0 -0.110937 6.377357 10.061336 22 6 0 0.818089 5.803875 10.912871 23 6 0 2.015377 5.291681 10.394973 24 6 0 2.267410 5.364846 9.019370 25 6 0 1.329228 5.937643 8.175659 26 6 0 0.054291 9.652224 2.721910 27 6 0 1.172036 9.309946 1.960952 28 6 0 1.278437 9.746371 0.649441 29 6 0 0.303690 10.525239 0.045846 30 6 0 -0.815981 10.874535 0.793109 31 6 0 -0.919923 10.436972 2.102816 32 1 0 3.979991 11.816091 6.168309 33 1 0 0.898816 12.558085 3.475558 34 1 0 0.937432 8.020062 5.322183 35 1 0 -2.212724 8.960748 4.132448 36 1 0 -2.731556 7.071905 8.950870 37 1 0 -1.022476 6.791958 10.479757 38 1 0 0.628943 5.756644 11.979919 39 1 0 3.195473 4.970175 8.619786 40 1 0 1.519445 5.989403 7.109486 41 1 0 1.954067 8.706410 2.404504 42 1 0 0.422931 10.848257 -0.982153 43 1 0 -1.610940 11.481377 0.373717 44 1 0 -0.936736 11.089844 4.817261 45 1 0 -0.268735 10.108209 6.135429 46 1 0 -0.459651 6.501020 3.633313 47 1 0 -2.235871 6.493289 3.632630 48 1 0 -1.352916 7.413223 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895340 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240033 4.786257 0.000000 5 N 5.428750 3.910768 5.599860 2.830062 0.000000 6 N 5.889413 5.207528 6.239349 3.088714 1.348142 7 N 7.615187 5.381395 5.631213 4.453835 2.190054 8 N 2.554263 5.259070 7.418983 2.777163 4.355298 9 N 9.345457 12.692564 13.184666 9.037282 10.146709 10 C 7.175863 5.882719 6.204447 4.042412 2.078712 11 C 6.595913 4.072122 5.207732 3.765383 1.346356 12 C 4.081872 3.015543 5.818299 2.420415 1.442326 13 C 4.030193 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840992 15 C 3.714425 3.809952 5.600356 2.946550 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248517 17 C 1.714132 6.318390 9.529201 4.990241 5.899980 18 C 2.541609 6.339328 8.787723 4.090027 5.314917 19 C 8.186566 11.574892 12.281264 8.002254 9.145320 20 C 3.981021 7.626405 9.492821 4.770563 6.023305 21 C 4.698408 8.714636 10.847446 6.093177 7.018216 22 C 6.072019 9.942521 11.648576 6.981179 7.928369 23 C 6.761973 10.214463 11.237224 6.787202 7.975299 24 C 6.292203 9.307543 9.934868 5.628957 7.112773 25 C 4.977263 7.986180 8.992220 4.490038 6.088301 26 C 5.254878 2.374472 3.622399 2.352801 3.023930 27 C 6.417188 3.623743 2.345918 2.641596 3.659009 28 C 7.585368 4.078370 1.340210 4.026917 4.681721 29 C 7.825732 3.615655 2.348484 4.938827 5.162400 30 C 6.908516 2.342898 3.605784 4.790582 4.731327 31 C 5.588279 1.354314 4.064524 3.680152 3.700759 32 H 7.951313 6.957735 6.870847 4.772576 3.120538 33 H 6.798886 3.475857 4.959145 4.242342 2.136643 34 H 4.129967 4.780563 5.734733 0.975039 3.180700 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227520 10.608648 6.054376 6.824112 37 H 4.422723 8.720467 11.371728 6.593336 7.268559 38 H 6.770981 10.804692 12.696573 8.003233 8.778416 39 H 7.117955 9.751419 9.779183 5.816426 7.441141 40 H 4.918272 7.366383 7.982909 3.637258 5.587825 41 H 6.558436 4.511712 2.591184 2.240931 3.759060 42 H 8.859643 4.504206 2.590779 5.982508 6.131609 43 H 7.345510 2.553446 4.506269 5.759952 5.464945 44 H 4.159723 2.309261 6.124342 3.357273 2.074355 45 H 3.480452 3.831550 6.766402 2.732969 2.038050 46 H 4.210508 4.649885 5.477949 2.605014 5.157840 47 H 3.467472 4.391936 6.575050 3.931240 5.952274 48 H 4.608103 3.475537 4.880065 3.343438 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400898 6.393848 0.000000 9 N 9.142163 11.203701 7.629445 0.000000 10 C 1.320518 1.357098 5.688193 9.888902 0.000000 11 C 2.202635 1.319046 5.642828 11.302008 2.083065 12 C 2.424726 3.598270 3.370551 10.047367 3.463701 13 C 3.299933 4.399370 2.972978 10.018954 4.284465 14 C 4.596133 5.887068 2.477996 10.049376 5.713205 15 C 5.726451 6.913521 3.170744 10.356385 6.764268 16 C 4.676540 6.406692 1.303203 8.889421 5.947616 17 C 5.975398 8.007184 2.305106 7.757367 7.291874 18 C 5.188832 7.325036 1.377267 6.860369 6.489272 19 C 8.204548 10.327903 6.484383 1.161955 9.037657 20 C 5.575118 7.814114 2.460772 5.391485 6.785887 21 C 6.483098 8.741881 3.729977 4.830107 7.650631 22 C 7.210664 9.459034 4.874383 3.508065 8.265106 23 C 7.144366 9.338948 5.086786 2.591488 8.099621 24 C 6.326117 8.471287 4.247747 3.511162 7.281116 25 C 5.489972 7.670010 2.867019 4.833462 6.583462 26 C 4.052590 4.377414 4.430647 11.359812 4.677868 27 C 4.432780 4.465472 5.192091 11.536372 4.800265 28 C 5.526316 5.056439 6.541476 12.852860 5.662852 29 C 6.218799 5.539677 7.211679 13.937239 6.347844 30 C 5.954712 5.464554 6.689221 13.801446 6.255262 31 C 4.940251 4.905900 5.362567 12.578080 5.471479 32 H 2.099149 2.149025 6.299689 9.571780 1.081551 33 H 3.231344 2.146615 6.146475 12.253246 3.143435 34 H 3.187570 4.945533 1.946077 8.173036 4.307428 35 H 5.079532 6.140741 3.321553 10.945196 6.141512 36 H 6.842123 8.897607 3.348333 7.711065 8.143242 37 H 6.846206 9.068674 4.070304 5.634066 8.042656 38 H 8.040094 10.272304 5.833907 3.486966 9.063591 39 H 6.593977 8.614457 4.888415 3.493190 7.423695 40 H 5.084005 7.150176 2.517605 5.649187 6.152471 41 H 4.212691 4.502218 4.937281 10.732069 4.582518 42 H 7.168646 6.268587 8.285431 14.940508 7.177308 43 H 6.750396 6.149140 7.447539 14.710358 7.029484 44 H 3.252659 3.966348 4.092032 10.983480 4.115276 45 H 2.499605 4.181590 2.757097 9.226323 3.733250 46 H 5.616738 6.922437 2.988377 9.630105 6.632277 47 H 6.621221 7.907316 3.466604 10.528611 7.723572 48 H 6.082937 6.931985 4.178300 11.320474 6.979504 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965326 2.520204 1.502949 2.479451 17 C 7.199324 4.781321 4.814832 3.912039 4.671488 18 C 6.650003 4.379671 4.270402 3.668770 4.344785 19 C 10.339987 8.969260 8.934646 8.918503 9.256077 20 C 7.357536 5.361034 5.284902 4.931626 5.474777 21 C 8.350055 6.404425 6.529804 6.143836 6.764960 22 C 9.225836 7.485400 7.597320 7.341610 7.879002 23 C 9.221965 7.678020 7.633454 7.540952 7.927167 24 C 8.330882 6.832259 6.601537 6.595637 6.864932 25 C 7.356099 5.632153 5.345020 5.233721 5.555891 26 C 3.298954 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531400 3.620877 3.664961 28 C 4.364698 4.718063 3.806380 4.768734 4.660624 29 C 4.694488 5.077069 4.349244 5.121834 5.100186 30 C 4.385038 4.390930 3.847890 4.419906 4.641341 31 C 3.694951 3.108595 2.562016 3.122309 3.617981 32 H 3.127292 4.449468 5.211948 6.614537 7.613451 33 H 1.081274 2.862499 3.565361 4.867867 5.896549 34 H 4.319605 2.641005 1.922197 2.495932 3.092948 35 H 4.923272 2.742588 2.168246 1.093959 2.155181 36 H 8.120563 5.739826 5.874177 4.948420 5.670948 37 H 8.597339 6.555516 6.819627 6.309424 7.043486 38 H 10.066365 8.347904 8.559986 8.273919 8.859049 39 H 8.575966 7.290254 6.944077 7.072388 7.207164 40 H 6.800454 5.141231 4.625501 4.606917 4.781936 41 H 3.958446 3.814231 2.720998 3.861317 3.816823 42 H 5.527212 6.124726 5.433032 6.173280 6.065528 43 H 5.046057 5.072062 4.696866 5.094052 5.354546 44 H 2.737169 1.091734 2.187178 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725869 4.169094 46 H 6.037627 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028171 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484480 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303386 6.767302 27 C 4.871779 7.237145 6.558569 10.544726 7.379526 28 C 6.126220 8.528824 7.910998 11.881643 8.759516 29 C 6.573416 8.982525 8.552615 12.926349 9.551940 30 C 5.866609 8.207759 7.960502 12.739918 9.094976 31 C 4.524249 6.845512 6.606873 11.496173 7.764936 32 H 6.725860 7.877739 6.987789 8.813936 7.070882 33 H 5.727967 7.630220 7.210913 11.262511 8.065101 34 H 2.456059 4.205526 3.190601 7.111627 3.797165 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603314 2.937509 37 H 4.826295 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647976 2.671216 3.407150 39 H 6.181639 5.880390 4.631825 2.673887 3.406765 40 H 3.774269 4.029579 2.682802 4.594298 2.149950 41 H 4.890214 7.137727 6.282736 9.783459 6.917242 42 H 7.638276 10.049651 9.629616 13.945272 10.622946 43 H 6.510044 8.764538 8.659185 13.630698 9.868274 44 H 3.390488 5.145708 5.013305 9.889693 6.133427 45 H 2.544599 3.911667 3.527763 8.134136 4.477008 46 H 2.764363 4.799046 4.188169 8.566985 5.082380 47 H 2.690586 4.481868 4.391371 9.420251 5.574251 48 H 3.434103 5.704702 5.401275 10.236053 6.523411 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038609 9.082126 9.040801 7.933317 6.720637 27 C 8.709898 9.620533 9.380319 8.159959 7.072462 28 C 10.092790 11.004235 10.740705 9.499029 8.435221 29 C 10.848359 11.859516 11.722817 10.536128 9.391040 30 C 10.325780 11.436405 11.462140 10.369926 9.136568 31 C 8.970674 10.104620 10.190676 9.150098 7.885561 32 H 7.840356 8.285846 8.018250 7.258103 6.753677 33 H 9.088096 10.046865 10.095823 9.184204 8.130588 34 H 5.124171 6.015108 5.859968 4.742174 3.554195 35 H 6.800230 8.070056 8.399887 7.542156 6.167021 36 H 2.929706 4.249391 5.271432 5.282841 4.286895 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265338 9.061317 8.689748 7.417593 6.431386 42 H 11.926132 12.926467 12.761286 11.554236 10.430773 43 H 11.052194 12.215072 12.324288 11.278337 10.012386 44 H 7.098578 8.256957 8.569979 7.791013 6.554282 45 H 5.418202 6.521689 6.823476 6.103167 4.910157 46 H 6.438662 7.423651 7.301254 6.143075 4.914304 47 H 6.771783 7.924889 8.077515 7.111251 5.801533 48 H 7.828308 8.929714 8.929472 7.816230 6.535095 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654300 5.645106 6.483830 7.257138 7.265030 33 H 3.118531 3.594313 4.004596 4.031075 3.601445 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295130 8.312990 9.599299 10.021860 9.202091 37 H 8.338150 9.150201 10.519405 11.160762 10.513859 38 H 10.060641 10.644275 12.029942 12.855636 12.386498 39 H 8.159262 8.201706 9.487543 10.617608 10.592927 40 H 5.900318 6.136293 7.476970 8.482151 8.319576 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907407 4.962242 4.031717 45 H 3.458956 4.487683 5.711456 6.130628 5.424676 46 H 3.320373 3.653664 4.738855 5.444901 5.226984 47 H 4.006636 4.726722 5.642015 5.964145 5.410572 48 H 2.663788 3.188634 3.929216 4.240284 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514550 0.000000 33 H 3.113094 4.158738 0.000000 34 H 4.433457 4.937908 4.899507 0.000000 35 H 2.823116 7.116701 4.801460 3.496261 0.000000 36 H 7.842292 8.677258 8.559019 5.246698 5.201355 37 H 9.136181 8.297902 9.273532 5.652438 6.812391 38 H 11.039095 9.039980 10.892960 7.038727 8.940031 39 H 9.449511 7.313807 9.450613 5.027400 8.081427 40 H 7.127281 6.394560 7.532476 2.767087 5.623231 41 H 3.368335 5.285897 4.134744 3.165039 4.518034 42 H 3.389608 8.044780 4.798038 6.928784 6.055454 43 H 2.134963 8.059022 4.132746 6.554557 4.565498 44 H 2.791906 5.150434 2.706501 3.631943 2.574911 45 H 4.098060 4.579260 3.799997 2.544909 3.017895 46 H 4.248057 7.374728 6.209537 2.666760 3.061480 47 H 4.429977 8.567313 6.828813 3.905826 2.517680 48 H 3.069202 7.874703 5.717748 3.760581 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310155 0.000000 38 H 4.711475 2.459583 0.000000 39 H 6.297345 4.956761 4.300709 0.000000 40 H 4.757469 4.296997 4.956641 2.475662 0.000000 41 H 8.214716 8.816725 10.106712 7.357327 5.450493 42 H 11.084970 12.244107 13.927752 11.594657 9.501864 43 H 9.709107 11.156567 13.133680 11.554004 9.237514 44 H 6.037543 7.109363 9.066314 8.305703 6.107505 45 H 4.817814 5.517140 7.341663 6.676238 4.594664 46 H 5.810668 6.875697 8.450145 6.369327 4.032660 47 H 5.372539 6.960221 8.855904 7.529349 5.142453 48 H 6.701200 8.108443 9.920199 8.081978 5.695527 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961566 4.511422 0.000000 45 H 4.563517 7.189301 6.073255 1.774091 0.000000 46 H 3.492814 6.401559 6.062540 4.763050 4.394182 47 H 4.895078 6.879768 5.991000 4.921324 4.816770 48 H 3.550842 5.138575 4.553022 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312742 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436729380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000023 -0.000016 0.000021 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1615 1401. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000119 -0.000001095 -0.000000908 2 9 -0.000000022 -0.000000365 -0.000000284 3 9 0.000001096 0.000001369 0.000000551 4 8 0.000000220 0.000000334 0.000000059 5 7 -0.000000449 0.000000641 0.000000295 6 7 -0.000000656 0.000000178 0.000000908 7 7 -0.000001239 0.000000837 0.000000779 8 7 0.000000085 -0.000000443 -0.000000169 9 7 -0.000000174 0.000000147 0.000000185 10 6 -0.000001289 0.000000659 0.000001334 11 6 -0.000000837 0.000000631 0.000000825 12 6 -0.000000628 -0.000000291 0.000000219 13 6 0.000000213 0.000000332 -0.000000009 14 6 0.000000238 -0.000000516 -0.000000395 15 6 0.000001029 -0.000000190 -0.000000580 16 6 0.000000086 -0.000000533 -0.000000556 17 6 -0.000000147 -0.000001129 -0.000000795 18 6 -0.000000072 -0.000000668 -0.000000536 19 6 -0.000000361 -0.000000123 0.000000111 20 6 -0.000000120 -0.000000517 -0.000000301 21 6 -0.000000410 -0.000000739 -0.000000503 22 6 -0.000000269 -0.000000683 -0.000000281 23 6 -0.000000282 -0.000000064 -0.000000143 24 6 0.000000055 0.000000083 0.000000037 25 6 0.000000129 -0.000000169 -0.000000057 26 6 0.000000347 0.000000272 0.000000173 27 6 0.000000619 0.000000746 0.000000258 28 6 0.000000667 0.000000943 0.000000551 29 6 0.000000667 0.000000776 0.000000240 30 6 0.000000423 0.000000304 0.000000016 31 6 0.000000168 0.000000123 0.000000093 32 1 -0.000001084 0.000001001 0.000001336 33 1 -0.000000686 0.000000396 0.000000775 34 1 0.000000142 0.000000211 0.000000075 35 1 0.000000140 -0.000000590 -0.000000551 36 1 -0.000000359 -0.000001446 -0.000000895 37 1 -0.000000684 -0.000001063 -0.000000566 38 1 -0.000000694 -0.000000809 -0.000000338 39 1 0.000000279 0.000000399 0.000000189 40 1 0.000000334 0.000000123 -0.000000087 41 1 0.000000667 0.000000916 0.000000389 42 1 0.000000806 0.000000927 0.000000357 43 1 0.000000312 0.000000128 -0.000000042 44 1 -0.000000562 -0.000000281 0.000000043 45 1 -0.000000603 -0.000000208 0.000000118 46 1 0.000000980 0.000000027 -0.000000486 47 1 0.000000992 -0.000000519 -0.000000886 48 1 0.000001050 -0.000000061 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000063 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= 0.00D+00 DEPred=-2.87D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.72019041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Quartic linear search produced a step of -0.48838. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 -0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 -0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 -0.00000 0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.394651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961292 7.972139 6.683887 2 9 0 -2.022716 10.800289 2.799958 3 9 0 2.363356 9.401668 -0.057878 4 8 0 1.083667 8.433645 4.451399 5 7 0 1.115807 11.188031 5.100698 6 7 0 2.092487 10.915197 5.989036 7 7 0 2.736828 12.567176 4.584382 8 7 0 -0.483744 7.382296 6.488685 9 7 0 3.757613 4.217049 11.984185 10 6 0 3.038574 11.766985 5.638118 11 6 0 1.518622 12.169514 4.271780 12 6 0 -0.113285 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348434 8.333694 4.370286 15 6 0 -1.349789 7.107170 3.450946 16 6 0 -1.467938 7.888969 5.800948 17 6 0 -2.181502 7.280196 8.044547 18 6 0 -0.860943 7.037300 7.767576 19 6 0 2.977496 4.699691 11.271013 20 6 0 0.126034 6.446915 8.681544 21 6 0 -0.110920 6.377389 10.061341 22 6 0 0.818103 5.803901 10.912875 23 6 0 2.015371 5.291667 10.394972 24 6 0 2.267389 5.364798 9.019365 25 6 0 1.329211 5.937601 8.175654 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172043 9.309953 1.960956 28 6 0 1.278445 9.746378 0.649445 29 6 0 0.303695 10.525242 0.045848 30 6 0 -0.815980 10.874532 0.793109 31 6 0 -0.919922 10.436969 2.102815 32 1 0 3.979981 11.816118 6.168298 33 1 0 0.898788 12.558097 3.475563 34 1 0 0.937435 8.020063 5.322184 35 1 0 -2.212721 8.960738 4.132443 36 1 0 -2.731548 7.071921 8.950876 37 1 0 -1.022443 6.792022 10.479764 38 1 0 0.628970 5.756697 11.979926 39 1 0 3.195438 4.970096 8.619777 40 1 0 1.519414 5.989336 7.109477 41 1 0 1.954076 8.706420 2.404510 42 1 0 0.422937 10.848261 -0.982151 43 1 0 -1.610940 11.481371 0.373716 44 1 0 -0.936745 11.089838 4.817264 45 1 0 -0.268735 10.108207 6.135430 46 1 0 -0.459637 6.501016 3.633319 47 1 0 -2.235857 6.493280 3.632626 48 1 0 -1.352898 7.413215 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895331 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643133 4.240033 4.786256 0.000000 5 N 5.428737 3.910764 5.599855 2.830065 0.000000 6 N 5.889405 5.207525 6.239336 3.088714 1.348142 7 N 7.615173 5.381387 5.631208 4.453842 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355306 9 N 9.345456 12.692568 13.184670 9.037286 10.146729 10 C 7.175854 5.882713 6.204435 4.042416 2.078711 11 C 6.595897 4.072114 5.207733 3.765391 1.346356 12 C 4.081857 3.015544 5.818298 2.420415 1.442326 13 C 4.030187 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714434 3.809954 5.600358 2.946548 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248517 17 C 1.714133 6.318384 9.529201 4.990239 5.899971 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574895 12.281268 8.002259 9.145339 20 C 3.981020 7.626405 9.492822 4.770564 6.023312 21 C 4.698409 8.714625 10.847437 6.093166 7.018199 22 C 6.072019 9.942513 11.648569 6.981171 7.928359 23 C 6.761971 10.214465 11.237227 6.787206 7.975315 24 C 6.292201 9.307555 9.934881 5.628973 7.112814 25 C 4.977261 7.986192 8.992233 4.490056 6.088342 26 C 5.254874 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585366 4.078370 1.340210 4.026917 4.681716 29 C 7.825729 3.615655 2.348484 4.938827 5.162395 30 C 6.908511 2.342898 3.605784 4.790581 4.731322 31 C 5.588273 1.354314 4.064524 3.680152 3.700755 32 H 7.951307 6.957729 6.870831 4.772579 3.120538 33 H 6.798866 3.475848 4.959155 4.242351 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180706 35 H 2.836821 2.279379 6.220426 3.353466 4.120370 36 H 2.449982 7.227514 10.608647 6.054374 6.824101 37 H 4.422724 8.720445 11.371710 6.593315 7.268518 38 H 6.770982 10.804679 12.696560 8.003220 8.778393 39 H 7.117952 9.751439 9.779206 5.816452 7.441202 40 H 4.918268 7.366404 7.982933 3.637293 5.587891 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345504 2.553446 4.506269 5.759951 5.464939 44 H 4.159702 2.309263 6.124344 3.357273 2.074354 45 H 3.480439 3.831554 6.766400 2.732968 2.038050 46 H 4.210516 4.649888 5.477956 2.605013 5.157842 47 H 3.467488 4.391936 6.575052 3.931239 5.952275 48 H 4.608112 3.475540 4.880064 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400910 6.393860 0.000000 9 N 9.142190 11.203736 7.629444 0.000000 10 C 1.320518 1.357098 5.688206 9.888939 0.000000 11 C 2.202635 1.319046 5.642836 11.302034 2.083065 12 C 2.424727 3.598270 3.370554 10.047376 3.463701 13 C 3.299932 4.399371 2.972980 10.018958 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726451 6.913522 3.170739 10.356376 6.764268 16 C 4.676544 6.406693 1.303203 8.889421 5.947619 17 C 5.975394 8.007176 2.305106 7.757365 7.291870 18 C 5.188838 7.325040 1.377267 6.860369 6.489279 19 C 8.204575 10.327937 6.484383 1.161955 9.037693 20 C 5.575131 7.814127 2.460772 5.391485 6.785903 21 C 6.483083 8.741866 3.729974 4.830108 7.650618 22 C 7.210658 9.459028 4.874381 3.508066 8.265102 23 C 7.144390 9.338976 5.086785 2.591488 8.099651 24 C 6.326169 8.471345 4.247749 3.511162 7.281178 25 C 5.490023 7.670064 2.867021 4.833461 6.583519 26 C 4.052583 4.377410 4.430648 11.359816 4.677862 27 C 4.432771 4.465470 5.192092 11.536375 4.800257 28 C 5.526304 5.056433 6.541477 12.852863 5.662841 29 C 6.218788 5.539668 7.211679 13.937243 6.347832 30 C 5.954703 5.464544 6.689221 13.801450 6.255251 31 C 4.940245 4.905892 5.362568 12.578084 5.471471 32 H 2.099149 2.149025 6.299704 9.571825 1.081551 33 H 3.231344 2.146615 6.146480 12.253269 3.143435 34 H 3.187576 4.945544 1.946079 8.173040 4.307438 35 H 5.079534 6.140740 3.321553 10.945197 6.141513 36 H 6.842117 8.897597 3.348333 7.711061 8.143236 37 H 6.846166 9.068630 4.070299 5.634067 8.042614 38 H 8.040073 10.272281 5.833904 3.486967 9.063569 39 H 6.594052 8.614543 4.888419 3.493188 7.423786 40 H 5.084084 7.150258 2.517611 5.649187 6.152559 41 H 4.212681 4.502219 4.937282 10.732072 4.582512 42 H 7.168635 6.268576 8.285431 14.940512 7.177295 43 H 6.750389 6.149128 7.447539 14.710361 7.029473 44 H 3.252660 3.966346 4.092032 10.983487 4.115275 45 H 2.499607 4.181590 2.757102 9.226329 3.733250 46 H 5.616737 6.922442 2.988369 9.630092 6.632279 47 H 6.621222 7.907317 3.466601 10.528601 7.723573 48 H 6.082933 6.931983 4.178295 11.320463 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479451 17 C 7.199314 4.781310 4.814828 3.912039 4.671494 18 C 6.650004 4.379668 4.270401 3.668769 4.344784 19 C 10.340012 8.969268 8.934650 8.918502 9.256068 20 C 7.357544 5.361035 5.284903 4.931626 5.474773 21 C 8.350038 6.404406 6.529793 6.143832 6.764961 22 C 9.225827 7.485388 7.597312 7.341607 7.879000 23 C 9.221985 7.678027 7.633457 7.540951 7.927159 24 C 8.330929 6.832284 6.601551 6.595639 6.864920 25 C 7.356143 5.632178 5.345035 5.233724 5.555879 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692846 3.577505 2.531399 3.620878 3.664963 28 C 4.364697 4.718062 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100188 30 C 4.385031 4.390930 3.847890 4.419906 4.641343 31 C 3.694945 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211948 6.614540 7.613451 33 H 1.081274 2.862498 3.565363 4.867867 5.896551 34 H 4.319615 2.641007 1.922198 2.495931 3.092943 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120550 5.739813 5.874173 4.948421 5.670955 37 H 8.597296 6.555479 6.819605 6.309416 7.043490 38 H 10.066341 8.347881 8.559973 8.273914 8.859050 39 H 8.576036 7.290293 6.944100 7.072392 7.207148 40 H 6.800524 5.141276 4.625531 4.606922 4.781916 41 H 3.958451 3.814231 2.720998 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065531 43 H 5.046049 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037633 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719885 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429534 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760965 2.484479 3.718940 1.401057 26 C 3.860923 6.241454 5.756234 10.303390 6.767302 27 C 4.871779 7.237143 6.558568 10.544730 7.379527 28 C 6.126220 8.528823 7.910997 11.881647 8.759516 29 C 6.573416 8.982522 8.552614 12.926352 9.551940 30 C 5.866608 8.207756 7.960501 12.739922 9.094976 31 C 4.524247 6.845507 6.606871 11.496177 7.764935 32 H 6.725866 7.877739 6.987799 8.813978 7.070902 33 H 5.727964 7.630206 7.210911 11.262532 8.065106 34 H 2.456058 4.205524 3.190601 7.111631 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937507 37 H 4.826290 2.740805 2.728040 4.582952 2.161410 38 H 6.864647 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880386 4.631824 2.673887 3.406765 40 H 3.774272 4.029573 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783463 6.917243 42 H 7.638275 10.049649 9.629615 13.945275 10.622946 43 H 6.510043 8.764534 8.659183 13.630702 9.868274 44 H 3.390481 5.145692 5.013298 9.889699 6.133424 45 H 2.544599 3.911655 3.527759 8.134143 4.477008 46 H 2.764363 4.799050 4.188166 8.566973 5.082373 47 H 2.690589 4.481878 4.391373 9.420242 5.574249 48 H 3.434104 5.704707 5.401274 10.236044 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038599 9.082119 9.040804 7.933330 6.720651 27 C 8.709888 9.620526 9.380322 8.159973 7.072476 28 C 10.092780 11.004228 10.740708 9.499043 8.435234 29 C 10.848349 11.859509 11.722820 10.536141 9.391053 30 C 10.325770 11.436397 11.462142 10.369938 9.136580 31 C 8.970663 10.104613 10.190679 9.150110 7.885574 32 H 7.840346 8.285845 8.018287 7.258173 6.753741 33 H 9.088077 10.046854 10.095840 9.184245 8.130626 34 H 5.124162 6.015101 5.859972 4.742189 3.554212 35 H 6.800227 8.070054 8.399888 7.542160 6.167025 36 H 2.929710 4.249392 5.271428 5.282834 4.286888 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265328 9.061309 8.689751 7.417608 6.431401 42 H 11.926123 12.926459 12.761289 11.554249 10.430786 43 H 11.052184 12.215064 12.324291 11.278349 10.012398 44 H 7.098557 8.256942 8.569983 7.791034 6.554303 45 H 5.418181 6.521675 6.823481 6.103190 4.910183 46 H 6.438661 7.423647 7.301243 6.143057 4.914287 47 H 6.771791 7.924893 8.077508 7.111234 5.801516 48 H 7.828307 8.929711 8.929463 7.816218 6.535083 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645096 6.483816 7.257123 7.265018 33 H 3.118534 3.594321 4.004603 4.031077 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295127 8.312988 9.599297 10.021858 9.202087 37 H 8.338129 9.150182 10.519385 11.160742 10.513838 38 H 10.060627 10.644262 12.029928 12.855623 12.386484 39 H 8.159284 8.201730 9.487566 10.617630 10.592948 40 H 5.900344 6.136320 7.476994 8.482173 8.319598 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320377 3.653669 4.738861 5.444907 5.226989 47 H 4.006636 4.726723 5.642015 5.964145 5.410572 48 H 2.663787 3.188633 3.929216 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937917 4.899516 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842287 8.677255 8.559002 5.246695 5.201355 37 H 9.136160 8.297862 9.273488 5.652419 6.812383 38 H 11.039082 9.039960 10.892935 7.038715 8.940027 39 H 9.449532 7.313909 9.450677 5.027424 8.081433 40 H 7.127304 6.394654 7.532538 2.767123 5.623237 41 H 3.368335 5.285889 4.134756 3.165038 4.518034 42 H 3.389608 8.044764 4.798040 6.928784 6.055453 43 H 2.134963 8.059010 4.132739 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544909 3.017901 46 H 4.248061 7.374730 6.209544 2.666755 3.061480 47 H 4.429977 8.567315 6.828813 3.905823 2.517678 48 H 3.069204 7.874698 5.717749 3.760574 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310169 0.000000 38 H 4.711480 2.459584 0.000000 39 H 6.297337 4.956762 4.300709 0.000000 40 H 4.757459 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816706 10.106699 7.357353 5.450522 42 H 11.084968 12.244087 13.927739 11.594679 9.501886 43 H 9.709103 11.156546 13.133667 11.554025 9.237534 44 H 6.037526 7.109323 9.066289 8.305737 6.107543 45 H 4.817801 5.517100 7.341638 6.676275 4.594708 46 H 5.810673 6.875700 8.450144 6.369305 4.032634 47 H 5.372552 6.960238 8.855913 7.529324 5.142422 48 H 6.701206 8.108445 9.920198 8.081962 5.695510 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492819 6.401564 6.062544 4.763050 4.394182 47 H 4.895079 6.879768 5.990999 4.921322 4.816772 48 H 3.550840 5.138576 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435933913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000011 0.000008 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3101 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2355 1319. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000122 -0.000001158 -0.000000831 2 9 -0.000000060 -0.000000326 -0.000000231 3 9 0.000001031 0.000001378 0.000000597 4 8 0.000000263 0.000000359 0.000000170 5 7 -0.000000737 0.000000190 0.000000615 6 7 -0.000000875 0.000000498 0.000000690 7 7 -0.000000877 0.000000811 0.000001207 8 7 0.000000103 -0.000000371 -0.000000383 9 7 -0.000000275 0.000000127 0.000000169 10 6 -0.000001008 0.000000834 0.000001035 11 6 -0.000000835 0.000000503 0.000000828 12 6 -0.000000446 -0.000000059 0.000000170 13 6 0.000000096 0.000000056 0.000000001 14 6 0.000000305 -0.000000350 -0.000000426 15 6 0.000000898 -0.000000209 -0.000000583 16 6 0.000000145 -0.000000598 -0.000000489 17 6 -0.000000294 -0.000001114 -0.000000760 18 6 -0.000000096 -0.000000665 -0.000000525 19 6 -0.000000122 -0.000000094 0.000000170 20 6 -0.000000136 -0.000000528 -0.000000290 21 6 -0.000000456 -0.000000768 -0.000000415 22 6 -0.000000531 -0.000000603 -0.000000261 23 6 -0.000000207 -0.000000183 -0.000000056 24 6 0.000000137 0.000000082 -0.000000041 25 6 0.000000115 -0.000000073 -0.000000173 26 6 0.000000299 0.000000305 0.000000096 27 6 0.000000589 0.000000739 0.000000305 28 6 0.000000767 0.000000954 0.000000395 29 6 0.000000670 0.000000755 0.000000270 30 6 0.000000391 0.000000315 0.000000061 31 6 0.000000220 0.000000097 -0.000000026 32 1 -0.000001170 0.000000984 0.000001304 33 1 -0.000000769 0.000000466 0.000000654 34 1 0.000000182 0.000000200 0.000000068 35 1 0.000000175 -0.000000576 -0.000000539 36 1 -0.000000376 -0.000001409 -0.000000929 37 1 -0.000000652 -0.000001124 -0.000000567 38 1 -0.000000702 -0.000000842 -0.000000303 39 1 0.000000346 0.000000410 0.000000170 40 1 0.000000375 0.000000132 -0.000000077 41 1 0.000000662 0.000000910 0.000000405 42 1 0.000000816 0.000000932 0.000000345 43 1 0.000000308 0.000000138 -0.000000041 44 1 -0.000000627 -0.000000287 0.000000057 45 1 -0.000000633 -0.000000272 0.000000081 46 1 0.000001031 0.000000018 -0.000000469 47 1 0.000001032 -0.000000510 -0.000000890 48 1 0.000001049 -0.000000073 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001409 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 0.000000101 RMS 0.000000022 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= -2.32D-11 DEPred=-2.39D-11 R= 9.68D-01 Trust test= 9.68D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.07478127D-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= 2.33635439D-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 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 -0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 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2.12142 A78 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 -0.00000 0.00000 0.00000 0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 -0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00000 -0.00000 3.11795 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 0.00000 0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10636 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 -0.00000 -0.00000 -1.58682 D15 2.55026 0.00000 0.00000 -0.00000 -0.00000 2.55026 D16 0.50798 -0.00000 0.00000 -0.00000 -0.00000 0.50798 D17 1.50695 -0.00000 0.00000 -0.00000 -0.00000 1.50694 D18 -0.63916 0.00000 0.00000 -0.00000 -0.00000 -0.63916 D19 -2.68144 -0.00000 0.00000 -0.00000 -0.00000 -2.68144 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12470 0.00000 0.00000 0.00000 0.00000 -3.12470 D28 0.01282 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89635 -0.00000 0.00000 -0.00000 -0.00000 0.89635 D31 3.01551 -0.00000 0.00000 -0.00000 -0.00000 3.01551 D32 -1.15456 -0.00000 0.00000 -0.00000 -0.00000 -1.15456 D33 3.02986 -0.00000 0.00000 -0.00000 -0.00000 3.02986 D34 -1.13417 -0.00000 0.00000 -0.00000 -0.00000 -1.13417 D35 0.97895 -0.00000 0.00000 -0.00000 -0.00000 0.97895 D36 -1.16443 0.00000 0.00000 -0.00000 -0.00000 -1.16443 D37 0.95473 -0.00000 0.00000 -0.00000 -0.00000 0.95473 D38 3.06785 0.00000 0.00000 -0.00000 -0.00000 3.06785 D39 -1.04156 0.00000 0.00000 -0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00000 -0.00000 1.08681 D41 -3.13241 0.00000 0.00000 -0.00000 -0.00000 -3.13242 D42 3.12619 0.00000 0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00000 -0.00000 -1.02862 D44 1.03533 0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D47 -1.06997 0.00000 0.00000 -0.00000 -0.00000 -1.06997 D48 -0.02020 0.00000 0.00000 0.00000 0.00000 -0.02019 D49 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D50 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 D51 -1.06029 -0.00000 0.00000 0.00000 0.00000 -1.06029 D52 -2.11725 0.00000 0.00000 0.00000 0.00000 -2.11725 D53 1.04342 0.00000 0.00000 0.00000 0.00000 1.04342 D54 1.00218 0.00000 0.00000 -0.00000 -0.00000 1.00218 D55 3.09864 0.00000 0.00000 -0.00000 -0.00000 3.09864 D56 -1.09100 0.00000 0.00000 -0.00000 -0.00000 -1.09101 D57 -1.13589 -0.00000 0.00000 -0.00000 -0.00000 -1.13589 D58 0.96057 -0.00000 0.00000 -0.00000 -0.00000 0.96057 D59 3.05411 -0.00000 0.00000 -0.00000 -0.00000 3.05411 D60 3.08133 0.00000 0.00000 -0.00000 -0.00000 3.08133 D61 -1.10540 0.00000 0.00000 -0.00000 -0.00000 -1.10540 D62 0.98814 0.00000 0.00000 -0.00000 -0.00000 0.98814 D63 2.35879 0.00000 0.00000 0.00001 0.00001 2.35880 D64 -0.80880 0.00000 0.00000 0.00001 0.00001 -0.80880 D65 -1.77703 0.00000 0.00000 0.00001 0.00001 -1.77702 D66 1.33856 0.00000 0.00000 0.00001 0.00001 1.33857 D67 0.29798 0.00000 0.00000 0.00001 0.00001 0.29799 D68 -2.86962 0.00000 0.00000 0.00001 0.00001 -2.86961 D69 -0.01263 -0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10205 -0.00000 0.00000 0.00000 0.00000 3.10206 D72 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D73 2.87206 0.00000 0.00000 0.00002 0.00002 2.87208 D74 -0.27220 0.00000 0.00000 0.00002 0.00002 -0.27219 D75 -0.28722 0.00000 0.00000 0.00002 0.00002 -0.28721 D76 2.85170 0.00000 0.00000 0.00002 0.00002 2.85171 D77 3.12732 0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00000 0.00000 -0.03457 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00000 0.00000 3.10967 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D82 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 0.00000 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-0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.055611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972130 6.683885 2 9 0 -2.022715 10.800296 2.799960 3 9 0 2.363349 9.401660 -0.057882 4 8 0 1.083664 8.433642 4.451397 5 7 0 1.115814 11.188025 5.100699 6 7 0 2.092490 10.915189 5.989039 7 7 0 2.736844 12.567161 4.584382 8 7 0 -0.483746 7.382300 6.488686 9 7 0 3.757620 4.217066 11.984188 10 6 0 3.038583 11.766971 5.638120 11 6 0 1.518636 12.169505 4.271779 12 6 0 -0.113281 10.433299 5.104929 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348438 8.333697 4.370288 15 6 0 -1.349798 7.107175 3.450946 16 6 0 -1.467941 7.888971 5.800949 17 6 0 -2.181507 7.280187 8.044544 18 6 0 -0.860945 7.037298 7.767576 19 6 0 2.977502 4.699704 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110932 6.377367 10.061338 22 6 0 0.818093 5.803884 10.912873 23 6 0 2.015375 5.291677 10.394973 24 6 0 2.267403 5.364830 9.019369 25 6 0 1.329223 5.937629 8.175658 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172038 9.309949 1.960954 28 6 0 1.278440 9.746374 0.649442 29 6 0 0.303692 10.525241 0.045847 30 6 0 -0.815981 10.874535 0.793109 31 6 0 -0.919922 10.436972 2.102816 32 1 0 3.979989 11.816100 6.168302 33 1 0 0.898805 12.558090 3.475560 34 1 0 0.937433 8.020062 5.322183 35 1 0 -2.212723 8.960745 4.132447 36 1 0 -2.731553 7.071909 8.950871 37 1 0 -1.022466 6.791979 10.479759 38 1 0 0.628951 5.756661 11.979921 39 1 0 3.195462 4.970150 8.619784 40 1 0 1.519435 5.989381 7.109483 41 1 0 1.954070 8.706414 2.404506 42 1 0 0.422934 10.848259 -0.982152 43 1 0 -1.610940 11.481376 0.373717 44 1 0 -0.936739 11.089842 4.817263 45 1 0 -0.268734 10.108208 6.135430 46 1 0 -0.459647 6.501019 3.633315 47 1 0 -2.235867 6.493286 3.632628 48 1 0 -1.352910 7.413221 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895337 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428747 3.910766 5.599858 2.830063 0.000000 6 N 5.889412 5.207527 6.239343 3.088714 1.348142 7 N 7.615184 5.381391 5.631209 4.453837 2.190054 8 N 2.554263 5.259070 7.418984 2.777164 4.355301 9 N 9.345457 12.692565 13.184668 9.037284 10.146716 10 C 7.175862 5.882716 6.204441 4.042413 2.078711 11 C 6.595908 4.072118 5.207732 3.765386 1.346356 12 C 4.081868 3.015544 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840992 15 C 3.714428 3.809953 5.600356 2.946549 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248517 17 C 1.714132 6.318389 9.529201 4.990241 5.899978 18 C 2.541609 6.339327 8.787723 4.090027 5.314918 19 C 8.186566 11.574893 12.281265 8.002256 9.145327 20 C 3.981020 7.626405 9.492822 4.770564 6.023308 21 C 4.698408 8.714632 10.847443 6.093173 7.018211 22 C 6.072019 9.942518 11.648574 6.981176 7.928366 23 C 6.761972 10.214464 11.237225 6.787204 7.975305 24 C 6.292202 9.307548 9.934872 5.628962 7.112787 25 C 4.977262 7.986184 8.992225 4.490044 6.088315 26 C 5.254877 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681719 29 C 7.825732 3.615655 2.348484 4.938827 5.162398 30 C 6.908514 2.342898 3.605784 4.790582 4.731324 31 C 5.588278 1.354314 4.064524 3.680152 3.700757 32 H 7.951313 6.957732 6.870839 4.772577 3.120538 33 H 6.798879 3.475853 4.959148 4.242346 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180702 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227519 10.608648 6.054376 6.824110 37 H 4.422723 8.720459 11.371722 6.593329 7.268546 38 H 6.770981 10.804687 12.696569 8.003229 8.778409 39 H 7.117954 9.751426 9.779191 5.816435 7.441161 40 H 4.918270 7.366391 7.982917 3.637270 5.587847 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859642 4.504206 2.590779 5.982507 6.131606 43 H 7.345508 2.553446 4.506269 5.759951 5.464942 44 H 4.159716 2.309262 6.124343 3.357273 2.074355 45 H 3.480449 3.831552 6.766401 2.732968 2.038050 46 H 4.210510 4.649887 5.477952 2.605014 5.157841 47 H 3.467477 4.391936 6.575050 3.931239 5.952274 48 H 4.608105 3.475538 4.880064 3.343436 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400903 6.393852 0.000000 9 N 9.142172 11.203713 7.629445 0.000000 10 C 1.320518 1.357098 5.688198 9.888915 0.000000 11 C 2.202635 1.319046 5.642830 11.302017 2.083065 12 C 2.424726 3.598270 3.370552 10.047369 3.463701 13 C 3.299932 4.399369 2.972979 10.018955 4.284464 14 C 4.596133 5.887068 2.477995 10.049376 5.713205 15 C 5.726451 6.913520 3.170743 10.356383 6.764267 16 C 4.676542 6.406693 1.303203 8.889421 5.947617 17 C 5.975399 8.007183 2.305106 7.757366 7.291874 18 C 5.188836 7.325039 1.377267 6.860369 6.489276 19 C 8.204557 10.327916 6.484383 1.161955 9.037670 20 C 5.575123 7.814119 2.460772 5.391485 6.785894 21 C 6.483095 8.741877 3.729976 4.830108 7.650629 22 C 7.210663 9.459033 4.874383 3.508066 8.265107 23 C 7.144375 9.338959 5.086786 2.591488 8.099632 24 C 6.326134 8.471307 4.247748 3.511162 7.281137 25 C 5.489989 7.670029 2.867020 4.833462 6.583482 26 C 4.052586 4.377411 4.430648 11.359813 4.677864 27 C 4.432776 4.465470 5.192091 11.536373 4.800260 28 C 5.526310 5.056435 6.541476 12.852861 5.662846 29 C 6.218793 5.539672 7.211679 13.937240 6.347837 30 C 5.954708 5.464549 6.689221 13.801447 6.255256 31 C 4.940248 4.905896 5.362567 12.578082 5.471475 32 H 2.099149 2.149024 6.299695 9.571797 1.081551 33 H 3.231344 2.146615 6.146476 12.253254 3.143435 34 H 3.187572 4.945537 1.946078 8.173038 4.307432 35 H 5.079533 6.140741 3.321553 10.945196 6.141512 36 H 6.842123 8.897606 3.348333 7.711064 8.143242 37 H 6.846195 9.068661 4.070302 5.634066 8.042644 38 H 8.040089 10.272299 5.833906 3.486967 9.063586 39 H 6.594001 8.614486 4.888416 3.493189 7.423726 40 H 5.084031 7.150203 2.517607 5.649187 6.152501 41 H 4.212686 4.502217 4.937281 10.732070 4.582514 42 H 7.168640 6.268580 8.285431 14.940509 7.177301 43 H 6.750393 6.149134 7.447539 14.710359 7.029478 44 H 3.252659 3.966348 4.092031 10.983481 4.115275 45 H 2.499606 4.181590 2.757098 9.226323 3.733250 46 H 5.616737 6.922439 2.988375 9.630101 6.632277 47 H 6.621222 7.907315 3.466604 10.528609 7.723572 48 H 6.082935 6.931983 4.178299 11.320470 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368275 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965325 2.520204 1.502949 2.479451 17 C 7.199322 4.781318 4.814831 3.912039 4.671490 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.339996 8.969262 8.934647 8.918503 9.256075 20 C 7.357539 5.361034 5.284902 4.931626 5.474776 21 C 8.350050 6.404418 6.529800 6.143834 6.764961 22 C 9.225834 7.485396 7.597317 7.341609 7.879002 23 C 9.221972 7.678022 7.633455 7.540952 7.927164 24 C 8.330898 6.832267 6.601542 6.595638 6.864929 25 C 7.356114 5.632161 5.345025 5.233722 5.555888 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692845 3.577505 2.531400 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768735 4.660625 29 C 4.694485 5.077069 4.349244 5.121834 5.100187 30 C 4.385034 4.390930 3.847890 4.419906 4.641342 31 C 3.694947 3.108596 2.562016 3.122310 3.617982 32 H 3.127292 4.449468 5.211948 6.614538 7.613451 33 H 1.081274 2.862499 3.565361 4.867867 5.896549 34 H 4.319608 2.641005 1.922197 2.495932 3.092946 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120560 5.739822 5.874176 4.948420 5.670950 37 H 8.597325 6.555503 6.819620 6.309421 7.043487 38 H 10.066358 8.347896 8.559982 8.273917 8.859050 39 H 8.575990 7.290266 6.944085 7.072389 7.207159 40 H 6.800477 5.141245 4.625511 4.606919 4.781930 41 H 3.958448 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065529 43 H 5.046053 5.072062 4.696866 5.094052 5.354546 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037629 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544728 7.379527 28 C 6.126220 8.528824 7.910998 11.881645 8.759516 29 C 6.573416 8.982524 8.552615 12.926350 9.551940 30 C 5.866609 8.207758 7.960502 12.739919 9.094976 31 C 4.524248 6.845511 6.606873 11.496174 7.764936 32 H 6.725863 7.877742 6.987794 8.813952 7.070891 33 H 5.727966 7.630215 7.210913 11.262518 8.065103 34 H 2.456058 4.205526 3.190601 7.111628 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029577 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282736 9.783461 6.917243 42 H 7.638276 10.049651 9.629616 13.945273 10.622946 43 H 6.510044 8.764537 8.659184 13.630699 9.868275 44 H 3.390485 5.145702 5.013302 9.889694 6.133425 45 H 2.544600 3.911664 3.527761 8.134137 4.477007 46 H 2.764363 4.799046 4.188168 8.566982 5.082378 47 H 2.690587 4.481871 4.391372 9.420249 5.574251 48 H 3.434103 5.704703 5.401275 10.236051 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038606 9.082124 9.040802 7.933322 6.720641 27 C 8.709895 9.620531 9.380320 8.159964 7.072467 28 C 10.092786 11.004233 10.740706 9.499034 8.435226 29 C 10.848356 11.859514 11.722818 10.536133 9.391044 30 C 10.325777 11.436403 11.462140 10.369930 9.136572 31 C 8.970670 10.104618 10.190677 9.150102 7.885565 32 H 7.840356 8.285848 8.018264 7.258127 6.753699 33 H 9.088089 10.046862 10.095829 9.184218 8.130601 34 H 5.124169 6.015106 5.859970 4.742179 3.554201 35 H 6.800229 8.070055 8.399887 7.542158 6.167022 36 H 2.929707 4.249391 5.271431 5.282838 4.286893 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061314 8.689750 7.417598 6.431391 42 H 11.926129 12.926464 12.761287 11.554241 10.430778 43 H 11.052191 12.215069 12.324289 11.278341 10.012390 44 H 7.098570 8.256951 8.569979 7.791019 6.554288 45 H 5.418194 6.521684 6.823477 6.103173 4.910165 46 H 6.438662 7.423649 7.301250 6.143069 4.914299 47 H 6.771787 7.924891 8.077514 7.111247 5.801528 48 H 7.828308 8.929713 8.929469 7.816226 6.535091 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645101 6.483822 7.257130 7.265024 33 H 3.118531 3.594316 4.004598 4.031075 3.601442 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295129 8.312989 9.599298 10.021860 9.202090 37 H 8.338143 9.150195 10.519399 11.160756 10.513852 38 H 10.060636 10.644271 12.029938 12.855632 12.386493 39 H 8.159269 8.201714 9.487551 10.617616 10.592935 40 H 5.900327 6.136302 7.476978 8.482158 8.319583 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320375 3.653666 4.738858 5.444904 5.226986 47 H 4.006636 4.726722 5.642015 5.964145 5.410572 48 H 2.663787 3.188633 3.929215 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514546 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937911 4.899510 0.000000 35 H 2.823116 7.116702 4.801458 3.496261 0.000000 36 H 7.842290 8.677260 8.559014 5.246697 5.201355 37 H 9.136174 8.297892 9.273517 5.652432 6.812388 38 H 11.039091 9.039976 10.892952 7.038723 8.940029 39 H 9.449518 7.313841 9.450635 5.027408 8.081430 40 H 7.127289 6.394592 7.532497 2.767099 5.623233 41 H 3.368335 5.285892 4.134749 3.165038 4.518034 42 H 3.389608 8.044772 4.798038 6.928784 6.055454 43 H 2.134963 8.059016 4.132742 6.554556 4.565498 44 H 2.791907 5.150434 2.706500 3.631943 2.574911 45 H 4.098061 4.579260 3.799997 2.544908 3.017898 46 H 4.248059 7.374728 6.209540 2.666758 3.061480 47 H 4.429977 8.567313 6.828812 3.905825 2.517679 48 H 3.069203 7.874700 5.717747 3.760578 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310160 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297342 4.956761 4.300709 0.000000 40 H 4.757465 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816719 10.106708 7.357336 5.450503 42 H 11.084970 12.244100 13.927748 11.594665 9.501872 43 H 9.709106 11.156560 13.133676 11.554011 9.237521 44 H 6.037538 7.109348 9.066304 8.305713 6.107517 45 H 4.817811 5.517126 7.341654 6.676249 4.594677 46 H 5.810669 6.875698 8.450145 6.369321 4.032652 47 H 5.372543 6.960227 8.855908 7.529342 5.142444 48 H 6.701202 8.108443 9.920199 8.081973 5.695522 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492816 6.401561 6.062542 4.763050 4.394182 47 H 4.895078 6.879768 5.991000 4.921323 4.816771 48 H 3.550841 5.138575 4.553023 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436580947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000007 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2485 509. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2124 322. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000098 -0.000001129 -0.000000874 2 9 -0.000000035 -0.000000352 -0.000000243 3 9 0.000001057 0.000001378 0.000000580 4 8 0.000000259 0.000000342 0.000000128 5 7 -0.000000663 0.000000448 0.000000427 6 7 -0.000000745 0.000000308 0.000000818 7 7 -0.000001134 0.000000825 0.000001037 8 7 0.000000107 -0.000000428 -0.000000280 9 7 -0.000000226 0.000000126 0.000000182 10 6 -0.000001068 0.000000788 0.000001153 11 6 -0.000000773 0.000000563 0.000000792 12 6 -0.000000555 -0.000000174 0.000000169 13 6 0.000000139 0.000000168 -0.000000008 14 6 0.000000279 -0.000000402 -0.000000408 15 6 0.000000936 -0.000000203 -0.000000585 16 6 0.000000061 -0.000000551 -0.000000563 17 6 -0.000000205 -0.000001119 -0.000000771 18 6 -0.000000079 -0.000000682 -0.000000469 19 6 -0.000000109 -0.000000166 0.000000246 20 6 -0.000000128 -0.000000518 -0.000000324 21 6 -0.000000456 -0.000000731 -0.000000520 22 6 -0.000000513 -0.000000589 -0.000000221 23 6 -0.000000269 -0.000000121 -0.000000144 24 6 0.000000094 0.000000091 -0.000000136 25 6 0.000000077 -0.000000098 -0.000000100 26 6 0.000000305 0.000000302 0.000000117 27 6 0.000000596 0.000000746 0.000000289 28 6 0.000000726 0.000000951 0.000000460 29 6 0.000000668 0.000000765 0.000000259 30 6 0.000000409 0.000000304 0.000000046 31 6 0.000000199 0.000000098 0.000000032 32 1 -0.000001130 0.000000991 0.000001327 33 1 -0.000000712 0.000000416 0.000000742 34 1 0.000000178 0.000000198 0.000000080 35 1 0.000000163 -0.000000583 -0.000000542 36 1 -0.000000365 -0.000001420 -0.000000916 37 1 -0.000000653 -0.000001082 -0.000000553 38 1 -0.000000682 -0.000000820 -0.000000280 39 1 0.000000334 0.000000372 0.000000184 40 1 0.000000359 0.000000107 -0.000000081 41 1 0.000000666 0.000000916 0.000000400 42 1 0.000000813 0.000000929 0.000000351 43 1 0.000000308 0.000000131 -0.000000040 44 1 -0.000000601 -0.000000283 0.000000046 45 1 -0.000000628 -0.000000255 0.000000112 46 1 0.000001017 0.000000019 -0.000000477 47 1 0.000001024 -0.000000508 -0.000000889 48 1 0.000001052 -0.000000069 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001420 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 0.000000227 RMS 0.000000040 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= 9.09D-12 DEPred=-3.06D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.71748551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 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2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11796 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97791 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -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 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.096704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972150 6.683889 2 9 0 -2.022719 10.800279 2.799956 3 9 0 2.363367 9.401682 -0.057872 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115797 11.188038 5.100697 6 7 0 2.092482 10.915209 5.989031 7 7 0 2.736805 12.567199 4.584382 8 7 0 -0.483742 7.382288 6.488682 9 7 0 3.757604 4.217026 11.984182 10 6 0 3.038560 11.767007 5.638114 11 6 0 1.518601 12.169529 4.271782 12 6 0 -0.113290 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170708 14 6 0 -1.348429 8.333687 4.370284 15 6 0 -1.349774 7.107162 3.450946 16 6 0 -1.467934 7.888965 5.800946 17 6 0 -2.181496 7.280208 8.044550 18 6 0 -0.860939 7.037301 7.767576 19 6 0 2.977488 4.699671 11.271011 20 6 0 0.126036 6.446912 8.681543 21 6 0 -0.110900 6.377425 10.061345 22 6 0 0.818119 5.803932 10.912879 23 6 0 2.015366 5.291654 10.394970 24 6 0 2.267367 5.364746 9.019358 25 6 0 1.329191 5.937555 8.175647 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172050 9.309960 1.960960 28 6 0 1.278452 9.746387 0.649449 29 6 0 0.303700 10.525246 0.045851 30 6 0 -0.815978 10.874529 0.793109 31 6 0 -0.919921 10.436965 2.102815 32 1 0 3.979968 11.816145 6.168291 33 1 0 0.898761 12.558110 3.475569 34 1 0 0.937439 8.020064 5.322185 35 1 0 -2.212719 8.960726 4.132437 36 1 0 -2.731539 7.071938 8.950881 37 1 0 -1.022406 6.792095 10.479771 38 1 0 0.629001 5.756758 11.979935 39 1 0 3.195399 4.970010 8.619766 40 1 0 1.519380 5.989261 7.109466 41 1 0 1.954085 8.706431 2.404515 42 1 0 0.422943 10.848265 -0.982148 43 1 0 -1.610941 11.481364 0.373714 44 1 0 -0.936755 11.089831 4.817265 45 1 0 -0.268737 10.108205 6.135432 46 1 0 -0.459621 6.501011 3.633324 47 1 0 -2.235842 6.493270 3.632621 48 1 0 -1.352878 7.413206 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895320 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240032 4.786256 0.000000 5 N 5.428723 3.910761 5.599851 2.830067 0.000000 6 N 5.889395 5.207522 6.239325 3.088713 1.348142 7 N 7.615158 5.381380 5.631205 4.453850 2.190053 8 N 2.554264 5.259070 7.418985 2.777167 4.355314 9 N 9.345455 12.692572 13.184674 9.037290 10.146750 10 C 7.175843 5.882708 6.204425 4.042419 2.078711 11 C 6.595879 4.072108 5.207735 3.765399 1.346356 12 C 4.081842 3.015544 5.818297 2.420416 1.442326 13 C 4.030181 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840994 15 C 3.714444 3.809955 5.600360 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318376 9.529201 4.990236 5.899961 18 C 2.541608 6.339321 8.787723 4.090026 5.314918 19 C 8.186564 11.574899 12.281272 8.002263 9.145359 20 C 3.981020 7.626403 9.492823 4.770565 6.023318 21 C 4.698409 8.714612 10.847427 6.093154 7.018177 22 C 6.072019 9.942504 11.648561 6.981162 7.928346 23 C 6.761970 10.214467 11.237230 6.787209 7.975331 24 C 6.292198 9.307568 9.934896 5.628990 7.112858 25 C 4.977259 7.986204 8.992248 4.490075 6.088385 26 C 5.254869 2.374472 3.622399 2.352800 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659001 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825726 3.615655 2.348484 4.938827 5.162390 30 C 6.908505 2.342898 3.605784 4.790581 4.731317 31 C 5.588266 1.354314 4.064524 3.680151 3.700751 32 H 7.951298 6.957724 6.870817 4.772581 3.120538 33 H 6.798846 3.475841 4.959164 4.242361 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180713 35 H 2.836820 2.279377 6.220425 3.353466 4.120371 36 H 2.449983 7.227506 10.608647 6.054371 6.824089 37 H 4.422725 8.720420 11.371689 6.593292 7.268470 38 H 6.770983 10.804663 12.696546 8.003204 8.778364 39 H 7.117950 9.751461 9.779233 5.816481 7.441268 40 H 4.918264 7.366427 7.982961 3.637332 5.587962 41 H 6.558435 4.511712 2.591184 2.240931 3.759056 42 H 8.859636 4.504206 2.590779 5.982507 6.131598 43 H 7.345497 2.553446 4.506269 5.759951 5.464934 44 H 4.159681 2.309263 6.124345 3.357273 2.074354 45 H 3.480424 3.831556 6.766399 2.732967 2.038050 46 H 4.210524 4.649891 5.477963 2.605012 5.157844 47 H 3.467505 4.391934 6.575053 3.931238 5.952275 48 H 4.608122 3.475543 4.880062 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400921 6.393871 0.000000 9 N 9.142217 11.203771 7.629444 0.000000 10 C 1.320517 1.357098 5.688219 9.888975 0.000000 11 C 2.202635 1.319046 5.642844 11.302060 2.083065 12 C 2.424727 3.598270 3.370558 10.047385 3.463700 13 C 3.299930 4.399372 2.972982 10.018962 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913523 3.170733 10.356366 6.764268 16 C 4.676546 6.406694 1.303203 8.889420 5.947622 17 C 5.975389 8.007167 2.305106 7.757364 7.291864 18 C 5.188842 7.325044 1.377267 6.860368 6.489285 19 C 8.204600 10.327969 6.484383 1.161955 9.037727 20 C 5.575142 7.814139 2.460772 5.391484 6.785917 21 C 6.483064 8.741845 3.729970 4.830109 7.650599 22 C 7.210647 9.459018 4.874379 3.508067 8.265093 23 C 7.144412 9.339003 5.086785 2.591488 8.099680 24 C 6.326223 8.471406 4.247751 3.511161 7.281242 25 C 5.490077 7.670120 2.867025 4.833461 6.583580 26 C 4.052577 4.377408 4.430649 11.359820 4.677857 27 C 4.432761 4.465468 5.192093 11.536379 4.800249 28 C 5.526294 5.056428 6.541478 12.852867 5.662831 29 C 6.218778 5.539660 7.211680 13.937247 6.347821 30 C 5.954696 5.464535 6.689221 13.801454 6.255242 31 C 4.940239 4.905886 5.362568 12.578088 5.471464 32 H 2.099149 2.149024 6.299718 9.571868 1.081551 33 H 3.231344 2.146615 6.146486 12.253292 3.143435 34 H 3.187581 4.945555 1.946080 8.173043 4.307447 35 H 5.079537 6.140740 3.321554 10.945198 6.141514 36 H 6.842110 8.897584 3.348333 7.711058 8.143227 37 H 6.846118 9.068578 4.070292 5.634069 8.042564 38 H 8.040044 10.272251 5.833901 3.486968 9.063540 39 H 6.594133 8.614634 4.888423 3.493187 7.423881 40 H 5.084170 7.150346 2.517617 5.649188 6.152653 41 H 4.212672 4.502221 4.937284 10.732077 4.582507 42 H 7.168624 6.268568 8.285431 14.940516 7.177283 43 H 6.750382 6.149118 7.447539 14.710365 7.029463 44 H 3.252660 3.966345 4.092033 10.983495 4.115274 45 H 2.499608 4.181589 2.757107 9.226337 3.733251 46 H 5.616736 6.922448 2.988361 9.630078 6.632282 47 H 6.621223 7.907318 3.466597 10.528592 7.723575 48 H 6.082927 6.931981 4.178290 11.320452 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199302 4.781298 4.814823 3.912039 4.671499 18 C 6.650004 4.379663 4.270399 3.668768 4.344783 19 C 10.340036 8.969277 8.934654 8.918502 9.256060 20 C 7.357552 5.361036 5.284903 4.931625 5.474769 21 C 8.350017 6.404385 6.529780 6.143827 6.764962 22 C 9.225815 7.485373 7.597303 7.341604 7.878999 23 C 9.222005 7.678033 7.633460 7.540950 7.927151 24 C 8.330978 6.832311 6.601567 6.595641 6.864906 25 C 7.356190 5.632207 5.345052 5.233726 5.555865 26 C 3.298953 2.513350 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620879 3.664965 28 C 4.364697 4.718061 3.806380 4.768735 4.660628 29 C 4.694480 5.077068 4.349244 5.121834 5.100190 30 C 4.385026 4.390929 3.847890 4.419905 4.641345 31 C 3.694940 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613451 33 H 1.081274 2.862498 3.565367 4.867867 5.896553 34 H 4.319624 2.641009 1.922198 2.495931 3.092939 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120535 5.739800 5.874168 4.948421 5.670962 37 H 8.597246 6.555437 6.819581 6.309408 7.043495 38 H 10.066311 8.347856 8.559957 8.273909 8.859052 39 H 8.576111 7.290336 6.944126 7.072396 7.207129 40 H 6.800600 5.141326 4.625563 4.606928 4.781895 41 H 3.958456 3.814230 2.720999 3.861319 3.816826 42 H 5.527204 6.124726 5.433032 6.173280 6.065533 43 H 5.046042 5.072062 4.696866 5.094051 5.354549 44 H 2.737164 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177099 2.725875 4.169096 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717028 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718941 1.401057 26 C 3.860923 6.241450 5.756232 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573415 8.982520 8.552613 12.926357 9.551940 30 C 5.866607 8.207751 7.960498 12.739926 9.094976 31 C 4.524245 6.845502 6.606869 11.496180 7.764935 32 H 6.725870 7.877736 6.987807 8.814019 7.070919 33 H 5.727961 7.630191 7.210909 11.262553 8.065111 34 H 2.456058 4.205522 3.190600 7.111634 3.797166 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740811 2.728039 4.582953 2.161410 38 H 6.864644 5.070212 4.647975 2.671216 3.407150 39 H 6.181644 5.880381 4.631824 2.673887 3.406765 40 H 3.774274 4.029567 2.682800 4.594299 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638274 10.049647 9.629614 13.945280 10.622946 43 H 6.510040 8.764529 8.659180 13.630705 9.868273 44 H 3.390475 5.145676 5.013291 9.889706 6.133422 45 H 2.544598 3.911643 3.527755 8.134151 4.477008 46 H 2.764362 4.799053 4.188162 8.566961 5.082365 47 H 2.690592 4.481890 4.391376 9.420234 5.574247 48 H 3.434104 5.704712 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038586 9.082109 9.040807 7.933345 6.720666 27 C 8.709877 9.620517 9.380325 8.159988 7.072492 28 C 10.092769 11.004219 10.740711 9.499057 8.435249 29 C 10.848338 11.859500 11.722822 10.536155 9.391066 30 C 10.325758 11.436388 11.462144 10.369951 9.136593 31 C 8.970651 10.104603 10.190681 9.150124 7.885587 32 H 7.840329 8.285838 8.018321 7.258246 6.753808 33 H 9.088054 10.046841 10.095856 9.184289 8.130668 34 H 5.124150 6.015093 5.859974 4.742205 3.554231 35 H 6.800224 8.070051 8.399888 7.542164 6.167029 36 H 2.929715 4.249394 5.271425 5.282826 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265318 9.061301 8.689755 7.417624 6.431418 42 H 11.926111 12.926451 12.761292 11.554263 10.430799 43 H 11.052172 12.215055 12.324293 11.278361 10.012410 44 H 7.098534 8.256926 8.569987 7.791057 6.554326 45 H 5.418157 6.521658 6.823487 6.103217 4.910212 46 H 6.438659 7.423642 7.301231 6.143038 4.914268 47 H 6.771801 7.924899 8.077501 7.111215 5.801497 48 H 7.828306 8.929708 8.929454 7.816204 6.535070 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654286 5.645087 6.483803 7.257110 7.265007 33 H 3.118537 3.594330 4.004610 4.031079 3.601439 34 H 3.194574 3.607867 4.993089 5.875140 5.633380 35 H 2.758099 4.036574 4.993670 5.047798 4.094464 36 H 7.295123 8.312986 9.599296 10.021855 9.202082 37 H 8.338105 9.150159 10.519363 11.160720 10.513815 38 H 10.060612 10.644247 12.029913 12.855608 12.386469 39 H 8.159309 8.201756 9.487592 10.617654 10.592972 40 H 5.900373 6.136350 7.477022 8.482199 8.319622 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487680 5.711454 6.130628 5.424678 46 H 3.320382 3.653676 4.738868 5.444914 5.226995 47 H 4.006636 4.726724 5.642016 5.964145 5.410571 48 H 2.663787 3.188631 3.929215 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937926 4.899526 0.000000 35 H 2.823113 7.116705 4.801453 3.496261 0.000000 36 H 7.842281 8.677249 8.558984 5.246693 5.201356 37 H 9.136135 8.297813 9.273438 5.652397 6.812375 38 H 11.039066 9.039931 10.892905 7.038701 8.940023 39 H 9.449556 7.314018 9.450745 5.027449 8.081440 40 H 7.127329 6.394755 7.532606 2.767163 5.623244 41 H 3.368335 5.285881 4.134767 3.165038 4.518034 42 H 3.389609 8.044750 4.798042 6.928784 6.055451 43 H 2.134963 8.058999 4.132734 6.554556 4.565495 44 H 2.791909 5.150434 2.706493 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544910 3.017907 46 H 4.248066 7.374731 6.209552 2.666749 3.061480 47 H 4.429976 8.567317 6.828813 3.905821 2.517676 48 H 3.069206 7.874693 5.717750 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310184 0.000000 38 H 4.711486 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757448 4.296996 4.956642 2.475665 0.000000 41 H 8.214716 8.816685 10.106685 7.357380 5.450555 42 H 11.084966 12.244065 13.927723 11.594703 9.501911 43 H 9.709097 11.156523 13.133651 11.554047 9.237557 44 H 6.037508 7.109279 9.066261 8.305776 6.107586 45 H 4.817787 5.517054 7.341610 6.676317 4.594759 46 H 5.810678 6.875703 8.450143 6.369281 4.032604 47 H 5.372566 6.960257 8.855925 7.529296 5.142389 48 H 6.701214 8.108447 9.920198 8.081944 5.695491 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492825 6.401572 6.062550 4.763050 4.394181 47 H 4.895081 6.879768 5.990998 4.921319 4.816775 48 H 3.550837 5.138578 4.553028 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435022494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000019 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1287 694. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000173 -0.000001198 -0.000000815 2 9 -0.000000108 -0.000000279 -0.000000210 3 9 0.000000968 0.000001392 0.000000644 4 8 0.000000263 0.000000420 0.000000235 5 7 -0.000000751 0.000000022 0.000000744 6 7 -0.000001009 0.000000671 0.000000694 7 7 -0.000000889 0.000000875 0.000001280 8 7 0.000000091 -0.000000354 -0.000000419 9 7 -0.000000288 0.000000050 0.000000229 10 6 -0.000000842 0.000000747 0.000000966 11 6 -0.000000873 0.000000501 0.000000729 12 6 -0.000000379 0.000000094 0.000000145 13 6 0.000000025 -0.000000173 0.000000027 14 6 0.000000395 -0.000000223 -0.000000443 15 6 0.000000781 -0.000000265 -0.000000615 16 6 0.000000152 -0.000000633 -0.000000448 17 6 -0.000000227 -0.000001108 -0.000000749 18 6 -0.000000112 -0.000000694 -0.000000499 19 6 -0.000000218 0.000000134 -0.000000061 20 6 -0.000000160 -0.000000499 -0.000000409 21 6 -0.000000409 -0.000000842 -0.000000294 22 6 -0.000000531 -0.000000610 -0.000000293 23 6 -0.000000144 -0.000000286 0.000000000 24 6 0.000000129 0.000000062 0.000000088 25 6 0.000000169 -0.000000037 -0.000000150 26 6 0.000000308 0.000000311 0.000000031 27 6 0.000000563 0.000000736 0.000000342 28 6 0.000000841 0.000000973 0.000000249 29 6 0.000000675 0.000000725 0.000000317 30 6 0.000000365 0.000000325 0.000000091 31 6 0.000000259 0.000000090 -0.000000158 32 1 -0.000001155 0.000000979 0.000001319 33 1 -0.000000749 0.000000479 0.000000669 34 1 0.000000199 0.000000199 0.000000051 35 1 0.000000218 -0.000000560 -0.000000516 36 1 -0.000000422 -0.000001370 -0.000000936 37 1 -0.000000655 -0.000001147 -0.000000555 38 1 -0.000000711 -0.000000843 -0.000000343 39 1 0.000000322 0.000000434 0.000000163 40 1 0.000000397 0.000000120 -0.000000062 41 1 0.000000651 0.000000908 0.000000420 42 1 0.000000823 0.000000934 0.000000343 43 1 0.000000312 0.000000138 -0.000000039 44 1 -0.000000638 -0.000000308 0.000000097 45 1 -0.000000641 -0.000000317 0.000000035 46 1 0.000001070 0.000000018 -0.000000456 47 1 0.000001063 -0.000000504 -0.000000887 48 1 0.000001043 -0.000000085 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001392 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 0.000000165 RMS 0.000000046 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= 1.18D-11 DEPred=-2.10D-11 R=-5.64D-01 Trust test=-5.64D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.80855129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 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2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.605704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961298 7.972128 6.683885 2 9 0 -2.022714 10.800298 2.799960 3 9 0 2.363347 9.401657 -0.057883 4 8 0 1.083663 8.433641 4.451396 5 7 0 1.115815 11.188024 5.100699 6 7 0 2.092491 10.915187 5.989041 7 7 0 2.736848 12.567156 4.584383 8 7 0 -0.483746 7.382302 6.488687 9 7 0 3.757621 4.217070 11.984188 10 6 0 3.038585 11.766967 5.638122 11 6 0 1.518640 12.169502 4.271779 12 6 0 -0.113281 10.433299 5.104929 13 6 0 -0.057448 9.194438 4.170706 14 6 0 -1.348439 8.333699 4.370288 15 6 0 -1.349801 7.107176 3.450946 16 6 0 -1.467941 7.888971 5.800949 17 6 0 -2.181508 7.280186 8.044543 18 6 0 -0.860946 7.037298 7.767576 19 6 0 2.977504 4.699708 11.271015 20 6 0 0.126033 6.446917 8.681544 21 6 0 -0.110935 6.377361 10.061337 22 6 0 0.818091 5.803879 10.912872 23 6 0 2.015376 5.291679 10.394973 24 6 0 2.267407 5.364839 9.019370 25 6 0 1.329226 5.937637 8.175658 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172037 9.309947 1.960953 28 6 0 1.278439 9.746372 0.649441 29 6 0 0.303692 10.525240 0.045846 30 6 0 -0.815981 10.874535 0.793109 31 6 0 -0.919922 10.436972 2.102815 32 1 0 3.979991 11.816095 6.168305 33 1 0 0.898810 12.558088 3.475560 34 1 0 0.937432 8.020062 5.322183 35 1 0 -2.212724 8.960747 4.132448 36 1 0 -2.731555 7.071906 8.950870 37 1 0 -1.022472 6.791967 10.479758 38 1 0 0.628946 5.756651 11.979920 39 1 0 3.195468 4.970164 8.619785 40 1 0 1.519440 5.989393 7.109485 41 1 0 1.954068 8.706412 2.404506 42 1 0 0.422933 10.848258 -0.982153 43 1 0 -1.610939 11.481377 0.373717 44 1 0 -0.936737 11.089843 4.817263 45 1 0 -0.268734 10.108208 6.135429 46 1 0 -0.459649 6.501020 3.633314 47 1 0 -2.235870 6.493287 3.632630 48 1 0 -1.352914 7.413222 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895340 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428749 3.910767 5.599859 2.830062 0.000000 6 N 5.889413 5.207528 6.239345 3.088714 1.348142 7 N 7.615186 5.381393 5.631210 4.453836 2.190054 8 N 2.554263 5.259071 7.418983 2.777164 4.355299 9 N 9.345457 12.692566 13.184667 9.037283 10.146712 10 C 7.175863 5.882717 6.204443 4.042412 2.078711 11 C 6.595911 4.072120 5.207732 3.765385 1.346356 12 C 4.081871 3.015544 5.818299 2.420415 1.442326 13 C 4.030193 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840992 15 C 3.714426 3.809953 5.600356 2.946550 5.045222 16 C 1.736837 4.217764 7.161907 2.937455 4.248517 17 C 1.714132 6.318391 9.529201 4.990241 5.899980 18 C 2.541609 6.339328 8.787723 4.090028 5.314917 19 C 8.186566 11.574893 12.281264 8.002255 9.145323 20 C 3.981021 7.626406 9.492821 4.770564 6.023306 21 C 4.698408 8.714635 10.847445 6.093175 7.018214 22 C 6.072019 9.942520 11.648575 6.981178 7.928368 23 C 6.761972 10.214464 11.237224 6.787203 7.975301 24 C 6.292202 9.307546 9.934869 5.628959 7.112779 25 C 4.977262 7.986182 8.992222 4.490041 6.088307 26 C 5.254878 2.374472 3.622399 2.352801 3.023929 27 C 6.417188 3.623743 2.345918 2.641596 3.659008 28 C 7.585368 4.078370 1.340210 4.026917 4.681720 29 C 7.825733 3.615655 2.348484 4.938827 5.162399 30 C 6.908516 2.342898 3.605784 4.790582 4.731326 31 C 5.588279 1.354314 4.064524 3.680152 3.700758 32 H 7.951314 6.957734 6.870842 4.772576 3.120538 33 H 6.798883 3.475855 4.959147 4.242344 2.136643 34 H 4.129967 4.780563 5.734732 0.975039 3.180701 35 H 2.836822 2.279381 6.220426 3.353466 4.120370 36 H 2.449981 7.227521 10.608648 6.054376 6.824112 37 H 4.422723 8.720464 11.371725 6.593333 7.268553 38 H 6.770981 10.804691 12.696571 8.003231 8.778413 39 H 7.117954 9.751423 9.779186 5.816430 7.441149 40 H 4.918271 7.366387 7.982912 3.637263 5.587834 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131608 43 H 7.345510 2.553446 4.506269 5.759952 5.464944 44 H 4.159720 2.309263 6.124343 3.357273 2.074355 45 H 3.480451 3.831552 6.766401 2.732968 2.038050 46 H 4.210509 4.649886 5.477950 2.605014 5.157840 47 H 3.467473 4.391937 6.575051 3.931240 5.952274 48 H 4.608104 3.475538 4.880065 3.343438 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400900 6.393850 0.000000 9 N 9.142168 11.203707 7.629445 0.000000 10 C 1.320518 1.357098 5.688195 9.888909 0.000000 11 C 2.202635 1.319046 5.642829 11.302012 2.083065 12 C 2.424726 3.598270 3.370551 10.047368 3.463701 13 C 3.299933 4.399369 2.972979 10.018955 4.284465 14 C 4.596133 5.887068 2.477996 10.049376 5.713205 15 C 5.726451 6.913520 3.170743 10.356385 6.764268 16 C 4.676541 6.406692 1.303203 8.889421 5.947617 17 C 5.975399 8.007184 2.305106 7.757367 7.291875 18 C 5.188834 7.325037 1.377267 6.860370 6.489274 19 C 8.204552 10.327909 6.484383 1.161955 9.037663 20 C 5.575120 7.814116 2.460772 5.391485 6.785890 21 C 6.483097 8.741880 3.729976 4.830108 7.650631 22 C 7.210664 9.459034 4.874383 3.508065 8.265107 23 C 7.144370 9.338953 5.086786 2.591488 8.099626 24 C 6.326124 8.471296 4.247747 3.511162 7.281125 25 C 5.489980 7.670019 2.867019 4.833462 6.583471 26 C 4.052588 4.377413 4.430648 11.359813 4.677866 27 C 4.432778 4.465471 5.192091 11.536372 4.800262 28 C 5.526313 5.056436 6.541476 12.852860 5.662848 29 C 6.218796 5.539674 7.211679 13.937240 6.347840 30 C 5.954710 5.464551 6.689221 13.801447 6.255259 31 C 4.940250 4.905898 5.362568 12.578082 5.471477 32 H 2.099149 2.149025 6.299692 9.571788 1.081551 33 H 3.231344 2.146615 6.146475 12.253250 3.143435 34 H 3.187571 4.945534 1.946077 8.173037 4.307430 35 H 5.079532 6.140741 3.321553 10.945196 6.141512 36 H 6.842124 8.897607 3.348333 7.711064 8.143243 37 H 6.846202 9.068669 4.070303 5.634066 8.042652 38 H 8.040092 10.272302 5.833907 3.486966 9.063589 39 H 6.593987 8.614470 4.888416 3.493190 7.423709 40 H 5.084017 7.150188 2.517606 5.649188 6.152484 41 H 4.212688 4.502217 4.937281 10.732069 4.582516 42 H 7.168643 6.268583 8.285431 14.940509 7.177304 43 H 6.750395 6.149137 7.447539 14.710359 7.029481 44 H 3.252659 3.966348 4.092032 10.983480 4.115276 45 H 2.499606 4.181590 2.757097 9.226323 3.733250 46 H 5.616738 6.922437 2.988376 9.630104 6.632277 47 H 6.621221 7.907315 3.466604 10.528610 7.723572 48 H 6.082937 6.931984 4.178300 11.320473 6.979503 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965325 2.520204 1.502949 2.479451 17 C 7.199323 4.781320 4.814832 3.912039 4.671489 18 C 6.650003 4.379671 4.270402 3.668769 4.344785 19 C 10.339991 8.969261 8.934647 8.918503 9.256076 20 C 7.357538 5.361034 5.284902 4.931626 5.474777 21 C 8.350054 6.404422 6.529802 6.143835 6.764960 22 C 9.225836 7.485398 7.597319 7.341610 7.879002 23 C 9.221968 7.678021 7.633454 7.540952 7.927166 24 C 8.330889 6.832262 6.601539 6.595637 6.864931 25 C 7.356106 5.632156 5.345022 5.233722 5.555890 26 C 3.298954 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531400 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768735 4.660625 29 C 4.694487 5.077070 4.349244 5.121834 5.100187 30 C 4.385036 4.390930 3.847891 4.419906 4.641342 31 C 3.694949 3.108596 2.562016 3.122310 3.617982 32 H 3.127292 4.449468 5.211948 6.614538 7.613451 33 H 1.081274 2.862499 3.565361 4.867867 5.896549 34 H 4.319607 2.641005 1.922197 2.495932 3.092947 35 H 4.923271 2.742588 2.168246 1.093959 2.155181 36 H 8.120562 5.739825 5.874177 4.948420 5.670948 37 H 8.597333 6.555511 6.819624 6.309423 7.043486 38 H 10.066362 8.347900 8.559985 8.273918 8.859049 39 H 8.575977 7.290259 6.944081 7.072389 7.207162 40 H 6.800464 5.141237 4.625506 4.606918 4.781933 41 H 3.958447 3.814231 2.720998 3.861317 3.816824 42 H 5.527211 6.124727 5.433032 6.173280 6.065529 43 H 5.046055 5.072062 4.696866 5.094052 5.354546 44 H 2.737169 1.091734 2.187178 2.822342 4.230731 45 H 3.304063 1.091687 2.177098 2.725870 4.169094 46 H 6.037628 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028171 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429535 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484480 3.718941 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544727 7.379526 28 C 6.126220 8.528824 7.910998 11.881644 8.759516 29 C 6.573417 8.982525 8.552615 12.926349 9.551940 30 C 5.866610 8.207759 7.960503 12.739919 9.094977 31 C 4.524249 6.845512 6.606873 11.496174 7.764936 32 H 6.725862 7.877741 6.987792 8.813943 7.070886 33 H 5.727967 7.630218 7.210913 11.262514 8.065102 34 H 2.456058 4.205526 3.190601 7.111628 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603313 2.937508 37 H 4.826294 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647976 2.671216 3.407150 39 H 6.181639 5.880389 4.631825 2.673887 3.406765 40 H 3.774270 4.029578 2.682802 4.594298 2.149950 41 H 4.890214 7.137726 6.282736 9.783460 6.917242 42 H 7.638276 10.049652 9.629617 13.945272 10.622946 43 H 6.510045 8.764539 8.659185 13.630699 9.868275 44 H 3.390486 5.145705 5.013304 9.889693 6.133426 45 H 2.544600 3.911666 3.527762 8.134136 4.477007 46 H 2.764363 4.799046 4.188168 8.566984 5.082379 47 H 2.690586 4.481868 4.391371 9.420250 5.574250 48 H 3.434103 5.704702 5.401275 10.236053 6.523411 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038608 9.082125 9.040802 7.933319 6.720639 27 C 8.709897 9.620532 9.380319 8.159961 7.072464 28 C 10.092788 11.004234 10.740706 9.499031 8.435223 29 C 10.848358 11.859515 11.722818 10.536130 9.391042 30 C 10.325779 11.436404 11.462140 10.369928 9.136570 31 C 8.970673 10.104620 10.190677 9.150100 7.885563 32 H 7.840357 8.285848 8.018256 7.258113 6.753687 33 H 9.088093 10.046864 10.095826 9.184210 8.130594 34 H 5.124170 6.015107 5.859969 4.742176 3.554198 35 H 6.800230 8.070056 8.399887 7.542157 6.167021 36 H 2.929706 4.249391 5.271432 5.282839 4.286894 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265336 9.061315 8.689748 7.417595 6.431388 42 H 11.926131 12.926466 12.761287 11.554238 10.430775 43 H 11.052194 12.215071 12.324289 11.278339 10.012388 44 H 7.098574 8.256954 8.569978 7.791015 6.554284 45 H 5.418198 6.521686 6.823476 6.103169 4.910160 46 H 6.438662 7.423650 7.301253 6.143073 4.914302 47 H 6.771784 7.924890 8.077514 7.111249 5.801531 48 H 7.828308 8.929714 8.929471 7.816229 6.535094 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654298 5.645103 6.483825 7.257133 7.265026 33 H 3.118531 3.594315 4.004598 4.031075 3.601444 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047802 4.094467 36 H 7.295130 8.312990 9.599299 10.021861 9.202091 37 H 8.338147 9.150198 10.519402 11.160760 10.513856 38 H 10.060639 10.644273 12.029940 12.855635 12.386496 39 H 8.159265 8.201709 9.487547 10.617611 10.592931 40 H 5.900322 6.136297 7.476973 8.482154 8.319579 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320374 3.653665 4.738856 5.444902 5.226985 47 H 4.006636 4.726722 5.642015 5.964145 5.410573 48 H 2.663788 3.188634 3.929216 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514548 0.000000 33 H 3.113092 4.158739 0.000000 34 H 4.433458 4.937909 4.899509 0.000000 35 H 2.823116 7.116702 4.801459 3.496261 0.000000 36 H 7.842292 8.677260 8.559017 5.246697 5.201355 37 H 9.136178 8.297899 9.273525 5.652435 6.812389 38 H 11.039094 9.039979 10.892957 7.038725 8.940030 39 H 9.449515 7.313822 9.450623 5.027404 8.081429 40 H 7.127285 6.394574 7.532486 2.767092 5.623232 41 H 3.368335 5.285894 4.134747 3.165038 4.518034 42 H 3.389608 8.044775 4.798039 6.928784 6.055454 43 H 2.134963 8.059019 4.132744 6.554557 4.565499 44 H 2.791908 5.150434 2.706500 3.631943 2.574911 45 H 4.098061 4.579260 3.799997 2.544908 3.017896 46 H 4.248058 7.374727 6.209539 2.666759 3.061480 47 H 4.429977 8.567313 6.828813 3.905825 2.517679 48 H 3.069203 7.874702 5.717748 3.760580 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310157 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297344 4.956761 4.300709 0.000000 40 H 4.757467 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816722 10.106710 7.357331 5.450497 42 H 11.084971 12.244104 13.927750 11.594660 9.501868 43 H 9.709108 11.156565 13.133679 11.554007 9.237517 44 H 6.037541 7.109356 9.066309 8.305707 6.107510 45 H 4.817813 5.517134 7.341658 6.676243 4.594669 46 H 5.810669 6.875697 8.450145 6.369325 4.032657 47 H 5.372540 6.960223 8.855905 7.529346 5.142449 48 H 6.701200 8.108443 9.920199 8.081976 5.695525 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563516 7.189301 6.073256 1.774091 0.000000 46 H 3.492815 6.401560 6.062541 4.763050 4.394182 47 H 4.895078 6.879769 5.991001 4.921323 4.816770 48 H 3.550842 5.138576 4.553023 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436119256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000021 -0.000015 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2412 2236. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000110 -0.000001094 -0.000000903 2 9 0.000000010 -0.000000386 -0.000000252 3 9 0.000001096 0.000001367 0.000000552 4 8 0.000000249 0.000000306 0.000000097 5 7 -0.000000611 0.000000631 0.000000376 6 7 -0.000000646 0.000000196 0.000000784 7 7 -0.000001191 0.000000885 0.000000886 8 7 0.000000061 -0.000000433 -0.000000202 9 7 -0.000000181 0.000000145 0.000000178 10 6 -0.000001215 0.000000713 0.000001315 11 6 -0.000000757 0.000000502 0.000000807 12 6 -0.000000630 -0.000000264 0.000000199 13 6 0.000000204 0.000000322 -0.000000016 14 6 0.000000237 -0.000000474 -0.000000406 15 6 0.000001024 -0.000000188 -0.000000583 16 6 0.000000098 -0.000000546 -0.000000565 17 6 -0.000000146 -0.000001142 -0.000000781 18 6 -0.000000059 -0.000000667 -0.000000506 19 6 -0.000000230 -0.000000195 0.000000234 20 6 -0.000000121 -0.000000519 -0.000000310 21 6 -0.000000436 -0.000000721 -0.000000549 22 6 -0.000000415 -0.000000621 -0.000000230 23 6 -0.000000271 -0.000000072 -0.000000159 24 6 0.000000073 0.000000096 -0.000000108 25 6 0.000000077 -0.000000136 -0.000000068 26 6 0.000000306 0.000000288 0.000000156 27 6 0.000000608 0.000000748 0.000000270 28 6 0.000000681 0.000000940 0.000000540 29 6 0.000000669 0.000000777 0.000000231 30 6 0.000000419 0.000000303 0.000000025 31 6 0.000000162 0.000000105 0.000000120 32 1 -0.000001109 0.000001007 0.000001323 33 1 -0.000000698 0.000000403 0.000000760 34 1 0.000000164 0.000000204 0.000000082 35 1 0.000000137 -0.000000580 -0.000000557 36 1 -0.000000364 -0.000001440 -0.000000902 37 1 -0.000000672 -0.000001075 -0.000000559 38 1 -0.000000689 -0.000000819 -0.000000302 39 1 0.000000312 0.000000387 0.000000191 40 1 0.000000346 0.000000120 -0.000000078 41 1 0.000000667 0.000000919 0.000000386 42 1 0.000000809 0.000000929 0.000000351 43 1 0.000000309 0.000000130 -0.000000041 44 1 -0.000000579 -0.000000276 0.000000032 45 1 -0.000000615 -0.000000227 0.000000106 46 1 0.000000983 0.000000029 -0.000000485 47 1 0.000000993 -0.000000518 -0.000000884 48 1 0.000001051 -0.000000059 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 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 0.000000216 RMS 0.000000054 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -2.27D-12 DEPred=-2.61D-11 R= 8.73D-02 Trust test= 8.73D-02 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-5.40967013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Quartic linear search produced a step of -0.46232. Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 -0.00000 0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 0.00000 -0.00000 2.84016 R25 2.06728 0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 -0.00000 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1.86224 -0.00000 0.00000 -0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 -0.00000 0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 -0.00000 0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 -0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00426 D101 -3.12425 0.00000 -0.00000 -0.00000 -0.00000 -3.12425 D102 0.01265 0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 -0.00000 0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 -0.00000 0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 0.00000 0.00000 -0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D111 0.00521 0.00000 -0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 -0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 -0.00000 0.00000 -0.00000 0.00174 D121 3.13844 0.00000 -0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.929572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961292 7.972138 6.683887 2 9 0 -2.022716 10.800289 2.799958 3 9 0 2.363356 9.401668 -0.057878 4 8 0 1.083667 8.433645 4.451399 5 7 0 1.115807 11.188031 5.100698 6 7 0 2.092487 10.915198 5.989036 7 7 0 2.736828 12.567177 4.584382 8 7 0 -0.483744 7.382295 6.488685 9 7 0 3.757613 4.217048 11.984186 10 6 0 3.038573 11.766986 5.638118 11 6 0 1.518622 12.169515 4.271780 12 6 0 -0.113285 10.433298 5.104930 13 6 0 -0.057446 9.194437 4.170707 14 6 0 -1.348434 8.333693 4.370286 15 6 0 -1.349788 7.107170 3.450946 16 6 0 -1.467938 7.888969 5.800948 17 6 0 -2.181502 7.280196 8.044547 18 6 0 -0.860942 7.037300 7.767576 19 6 0 2.977496 4.699690 11.271013 20 6 0 0.126034 6.446915 8.681544 21 6 0 -0.110919 6.377390 10.061341 22 6 0 0.818103 5.803903 10.912875 23 6 0 2.015371 5.291667 10.394972 24 6 0 2.267389 5.364796 9.019364 25 6 0 1.329210 5.937599 8.175653 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172043 9.309953 1.960956 28 6 0 1.278445 9.746379 0.649445 29 6 0 0.303695 10.525242 0.045848 30 6 0 -0.815980 10.874532 0.793109 31 6 0 -0.919922 10.436969 2.102815 32 1 0 3.979980 11.816119 6.168298 33 1 0 0.898787 12.558098 3.475563 34 1 0 0.937436 8.020063 5.322184 35 1 0 -2.212721 8.960737 4.132443 36 1 0 -2.731547 7.071921 8.950875 37 1 0 -1.022442 6.792025 10.479764 38 1 0 0.628971 5.756699 11.979927 39 1 0 3.195436 4.970093 8.619777 40 1 0 1.519413 5.989333 7.109476 41 1 0 1.954076 8.706421 2.404510 42 1 0 0.422937 10.848261 -0.982150 43 1 0 -1.610940 11.481371 0.373716 44 1 0 -0.936745 11.089838 4.817264 45 1 0 -0.268735 10.108207 6.135430 46 1 0 -0.459636 6.501016 3.633318 47 1 0 -2.235856 6.493279 3.632626 48 1 0 -1.352898 7.413215 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895331 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643133 4.240033 4.786257 0.000000 5 N 5.428737 3.910764 5.599855 2.830065 0.000000 6 N 5.889405 5.207525 6.239336 3.088714 1.348142 7 N 7.615173 5.381387 5.631208 4.453843 2.190054 8 N 2.554263 5.259070 7.418985 2.777165 4.355306 9 N 9.345456 12.692569 13.184671 9.037287 10.146731 10 C 7.175854 5.882713 6.204435 4.042416 2.078711 11 C 6.595896 4.072114 5.207734 3.765391 1.346356 12 C 4.081857 3.015544 5.818298 2.420415 1.442326 13 C 4.030187 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714434 3.809954 5.600358 2.946548 5.045222 16 C 1.736837 4.217761 7.161907 2.937455 4.248517 17 C 1.714133 6.318384 9.529201 4.990239 5.899971 18 C 2.541608 6.339325 8.787723 4.090027 5.314918 19 C 8.186565 11.574896 12.281268 8.002259 9.145340 20 C 3.981020 7.626404 9.492822 4.770564 6.023312 21 C 4.698408 8.714625 10.847437 6.093166 7.018198 22 C 6.072019 9.942513 11.648569 6.981171 7.928359 23 C 6.761971 10.214465 11.237228 6.787206 7.975316 24 C 6.292200 9.307556 9.934882 5.628973 7.112816 25 C 4.977261 7.986192 8.992234 4.490057 6.088343 26 C 5.254874 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585366 4.078370 1.340210 4.026917 4.681716 29 C 7.825729 3.615655 2.348484 4.938827 5.162395 30 C 6.908511 2.342898 3.605784 4.790581 4.731321 31 C 5.588273 1.354314 4.064524 3.680152 3.700755 32 H 7.951307 6.957729 6.870831 4.772579 3.120538 33 H 6.798865 3.475848 4.959155 4.242352 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180706 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449982 7.227513 10.608648 6.054374 6.824101 37 H 4.422724 8.720444 11.371709 6.593315 7.268516 38 H 6.770982 10.804678 12.696560 8.003219 8.778392 39 H 7.117952 9.751440 9.779208 5.816454 7.441205 40 H 4.918268 7.366405 7.982935 3.637295 5.587893 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859640 4.504206 2.590779 5.982507 6.131603 43 H 7.345503 2.553446 4.506269 5.759951 5.464939 44 H 4.159702 2.309263 6.124344 3.357273 2.074354 45 H 3.480439 3.831554 6.766400 2.732968 2.038050 46 H 4.210517 4.649888 5.477956 2.605013 5.157842 47 H 3.467488 4.391935 6.575052 3.931239 5.952275 48 H 4.608112 3.475540 4.880064 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400910 6.393860 0.000000 9 N 9.142192 11.203738 7.629445 0.000000 10 C 1.320518 1.357098 5.688207 9.888941 0.000000 11 C 2.202635 1.319046 5.642836 11.302035 2.083065 12 C 2.424727 3.598270 3.370554 10.047376 3.463701 13 C 3.299931 4.399371 2.972980 10.018958 4.284464 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726450 6.913522 3.170739 10.356376 6.764268 16 C 4.676544 6.406693 1.303203 8.889421 5.947619 17 C 5.975394 8.007176 2.305106 7.757365 7.291870 18 C 5.188838 7.325041 1.377267 6.860369 6.489280 19 C 8.204576 10.327939 6.484383 1.161955 9.037694 20 C 5.575131 7.814127 2.460772 5.391485 6.785903 21 C 6.483083 8.741865 3.729974 4.830108 7.650617 22 C 7.210657 9.459028 4.874381 3.508066 8.265102 23 C 7.144391 9.338978 5.086785 2.591488 8.099652 24 C 6.326171 8.471348 4.247749 3.511162 7.281180 25 C 5.490025 7.670066 2.867022 4.833462 6.583522 26 C 4.052583 4.377410 4.430648 11.359816 4.677862 27 C 4.432770 4.465470 5.192092 11.536376 4.800256 28 C 5.526304 5.056433 6.541477 12.852864 5.662840 29 C 6.218788 5.539668 7.211679 13.937243 6.347831 30 C 5.954703 5.464544 6.689221 13.801450 6.255251 31 C 4.940245 4.905892 5.362568 12.578085 5.471471 32 H 2.099149 2.149025 6.299705 9.571827 1.081551 33 H 3.231344 2.146615 6.146481 12.253271 3.143435 34 H 3.187576 4.945544 1.946079 8.173040 4.307438 35 H 5.079534 6.140740 3.321553 10.945197 6.141513 36 H 6.842117 8.897597 3.348333 7.711061 8.143236 37 H 6.846165 9.068628 4.070298 5.634067 8.042613 38 H 8.040072 10.272280 5.833904 3.486967 9.063568 39 H 6.594055 8.614547 4.888419 3.493189 7.423789 40 H 5.084087 7.150261 2.517611 5.649188 6.152562 41 H 4.212681 4.502220 4.937283 10.732073 4.582512 42 H 7.168634 6.268576 8.285431 14.940513 7.177295 43 H 6.750389 6.149128 7.447539 14.710362 7.029472 44 H 3.252660 3.966346 4.092032 10.983487 4.115275 45 H 2.499607 4.181590 2.757102 9.226330 3.733250 46 H 5.616737 6.922443 2.988369 9.630092 6.632279 47 H 6.621222 7.907317 3.466600 10.528601 7.723573 48 H 6.082932 6.931983 4.178295 11.320463 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502949 2.479451 17 C 7.199314 4.781310 4.814828 3.912039 4.671494 18 C 6.650004 4.379668 4.270401 3.668769 4.344784 19 C 10.340013 8.969269 8.934651 8.918502 9.256069 20 C 7.357545 5.361035 5.284903 4.931626 5.474773 21 C 8.350037 6.404405 6.529792 6.143832 6.764961 22 C 9.225827 7.485387 7.597312 7.341607 7.879001 23 C 9.221986 7.678027 7.633457 7.540951 7.927159 24 C 8.330930 6.832285 6.601552 6.595639 6.864919 25 C 7.356145 5.632180 5.345036 5.233724 5.555879 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692846 3.577505 2.531399 3.620878 3.664963 28 C 4.364697 4.718062 3.806380 4.768735 4.660626 29 C 4.694484 5.077069 4.349244 5.121834 5.100188 30 C 4.385031 4.390930 3.847890 4.419906 4.641343 31 C 3.694945 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211948 6.614540 7.613451 33 H 1.081274 2.862498 3.565364 4.867867 5.896551 34 H 4.319615 2.641007 1.922198 2.495931 3.092943 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120550 5.739813 5.874173 4.948421 5.670955 37 H 8.597294 6.555477 6.819604 6.309416 7.043490 38 H 10.066340 8.347880 8.559972 8.273914 8.859050 39 H 8.576039 7.290295 6.944102 7.072392 7.207147 40 H 6.800527 5.141278 4.625532 4.606922 4.781916 41 H 3.958452 3.814231 2.720998 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065531 43 H 5.046048 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187177 2.822341 4.230729 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037633 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719885 3.028173 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940815 3.761741 2.452864 2.422912 25 C 4.155852 3.760965 2.484479 3.718941 1.401057 26 C 3.860923 6.241454 5.756234 10.303390 6.767302 27 C 4.871779 7.237143 6.558568 10.544731 7.379527 28 C 6.126220 8.528823 7.910997 11.881648 8.759516 29 C 6.573416 8.982522 8.552614 12.926353 9.551940 30 C 5.866608 8.207755 7.960501 12.739922 9.094976 31 C 4.524247 6.845507 6.606871 11.496177 7.764935 32 H 6.725866 7.877739 6.987800 8.813980 7.070903 33 H 5.727964 7.630205 7.210911 11.262533 8.065106 34 H 2.456058 4.205524 3.190601 7.111631 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603310 2.937506 37 H 4.826289 2.740805 2.728040 4.582952 2.161410 38 H 6.864647 5.070209 4.647975 2.671216 3.407150 39 H 6.181641 5.880385 4.631824 2.673887 3.406765 40 H 3.774272 4.029573 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783464 6.917244 42 H 7.638275 10.049649 9.629615 13.945276 10.622946 43 H 6.510043 8.764534 8.659182 13.630702 9.868274 44 H 3.390481 5.145691 5.013298 9.889700 6.133424 45 H 2.544599 3.911655 3.527759 8.134143 4.477008 46 H 2.764363 4.799050 4.188166 8.566974 5.082373 47 H 2.690589 4.481878 4.391373 9.420242 5.574248 48 H 3.434104 5.704707 5.401274 10.236044 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038598 9.082118 9.040804 7.933331 6.720651 27 C 8.709888 9.620526 9.380322 8.159973 7.072477 28 C 10.092779 11.004228 10.740708 9.499043 8.435235 29 C 10.848349 11.859508 11.722820 10.536142 9.391053 30 C 10.325770 11.436397 11.462142 10.369939 9.136581 31 C 8.970663 10.104612 10.190679 9.150111 7.885574 32 H 7.840345 8.285845 8.018288 7.258176 6.753744 33 H 9.088076 10.046854 10.095841 9.184247 8.130628 34 H 5.124161 6.015101 5.859972 4.742189 3.554213 35 H 6.800227 8.070054 8.399888 7.542160 6.167025 36 H 2.929710 4.249392 5.271428 5.282833 4.286888 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265328 9.061309 8.689752 7.417609 6.431402 42 H 11.926122 12.926459 12.761289 11.554250 10.430786 43 H 11.052184 12.215064 12.324291 11.278349 10.012398 44 H 7.098556 8.256941 8.569983 7.791035 6.554303 45 H 5.418180 6.521674 6.823481 6.103191 4.910184 46 H 6.438661 7.423647 7.301243 6.143057 4.914287 47 H 6.771791 7.924894 8.077508 7.111233 5.801515 48 H 7.828307 8.929711 8.929463 7.816218 6.535083 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645096 6.483815 7.257122 7.265017 33 H 3.118534 3.594322 4.004604 4.031077 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295127 8.312988 9.599297 10.021858 9.202087 37 H 8.338128 9.150181 10.519385 11.160741 10.513837 38 H 10.060627 10.644262 12.029928 12.855623 12.386484 39 H 8.159286 8.201731 9.487568 10.617631 10.592950 40 H 5.900345 6.136322 7.476996 8.482175 8.319599 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320377 3.653669 4.738861 5.444907 5.226989 47 H 4.006636 4.726723 5.642015 5.964145 5.410572 48 H 2.663787 3.188633 3.929216 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514541 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937918 4.899516 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842287 8.677255 8.559001 5.246695 5.201355 37 H 9.136158 8.297861 9.273486 5.652418 6.812383 38 H 11.039081 9.039959 10.892934 7.038715 8.940027 39 H 9.449534 7.313914 9.450680 5.027425 8.081434 40 H 7.127305 6.394658 7.532541 2.767124 5.623237 41 H 3.368335 5.285888 4.134756 3.165038 4.518034 42 H 3.389608 8.044763 4.798040 6.928784 6.055453 43 H 2.134963 8.059010 4.132739 6.554556 4.565497 44 H 2.791908 5.150434 2.706497 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544909 3.017901 46 H 4.248061 7.374730 6.209544 2.666755 3.061480 47 H 4.429977 8.567315 6.828813 3.905823 2.517678 48 H 3.069204 7.874698 5.717749 3.760574 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310169 0.000000 38 H 4.711480 2.459584 0.000000 39 H 6.297336 4.956762 4.300709 0.000000 40 H 4.757458 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816706 10.106699 7.357354 5.450524 42 H 11.084968 12.244086 13.927738 11.594680 9.501888 43 H 9.709103 11.156545 13.133667 11.554026 9.237535 44 H 6.037525 7.109321 9.066288 8.305739 6.107545 45 H 4.817801 5.517098 7.341637 6.676277 4.594710 46 H 5.810673 6.875700 8.450144 6.369305 4.032633 47 H 5.372552 6.960238 8.855914 7.529323 5.142421 48 H 6.701206 8.108445 9.920199 8.081962 5.695510 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492819 6.401565 6.062544 4.763050 4.394182 47 H 4.895079 6.879769 5.990999 4.921321 4.816772 48 H 3.550840 5.138576 4.553025 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435605870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000009 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1283 222. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000107 -0.000001162 -0.000000825 2 9 -0.000000071 -0.000000320 -0.000000229 3 9 0.000001027 0.000001380 0.000000601 4 8 0.000000269 0.000000367 0.000000157 5 7 -0.000000753 0.000000182 0.000000585 6 7 -0.000000863 0.000000504 0.000000722 7 7 -0.000000892 0.000000790 0.000001188 8 7 0.000000113 -0.000000360 -0.000000423 9 7 -0.000000270 0.000000124 0.000000174 10 6 -0.000001004 0.000000841 0.000001031 11 6 -0.000000808 0.000000538 0.000000850 12 6 -0.000000450 -0.000000075 0.000000160 13 6 0.000000084 0.000000053 0.000000003 14 6 0.000000304 -0.000000346 -0.000000423 15 6 0.000000896 -0.000000209 -0.000000583 16 6 0.000000135 -0.000000597 -0.000000506 17 6 -0.000000320 -0.000001110 -0.000000756 18 6 -0.000000117 -0.000000664 -0.000000506 19 6 -0.000000249 -0.000000015 0.000000052 20 6 -0.000000132 -0.000000528 -0.000000295 21 6 -0.000000438 -0.000000784 -0.000000355 22 6 -0.000000430 -0.000000649 -0.000000292 23 6 -0.000000174 -0.000000203 -0.000000026 24 6 0.000000132 0.000000066 0.000000083 25 6 0.000000162 -0.000000096 -0.000000165 26 6 0.000000303 0.000000301 0.000000102 27 6 0.000000588 0.000000740 0.000000305 28 6 0.000000766 0.000000958 0.000000384 29 6 0.000000670 0.000000751 0.000000277 30 6 0.000000393 0.000000313 0.000000060 31 6 0.000000231 0.000000098 -0.000000042 32 1 -0.000001174 0.000000982 0.000001302 33 1 -0.000000770 0.000000465 0.000000659 34 1 0.000000182 0.000000196 0.000000075 35 1 0.000000178 -0.000000580 -0.000000536 36 1 -0.000000379 -0.000001407 -0.000000928 37 1 -0.000000661 -0.000001118 -0.000000569 38 1 -0.000000709 -0.000000833 -0.000000334 39 1 0.000000319 0.000000423 0.000000166 40 1 0.000000371 0.000000135 -0.000000094 41 1 0.000000665 0.000000908 0.000000408 42 1 0.000000816 0.000000931 0.000000348 43 1 0.000000310 0.000000136 -0.000000040 44 1 -0.000000624 -0.000000284 0.000000059 45 1 -0.000000632 -0.000000275 0.000000088 46 1 0.000001033 0.000000016 -0.000000468 47 1 0.000001034 -0.000000509 -0.000000891 48 1 0.000001048 -0.000000073 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001407 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 0.000000095 RMS 0.000000021 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -3.73D-11 DEPred=-1.93D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.53382771D-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= 2.33635439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 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 0.000014 0.000004 NO Predicted change in Energy=-2.673398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972131 6.683885 2 9 0 -2.022715 10.800295 2.799960 3 9 0 2.363350 9.401661 -0.057882 4 8 0 1.083664 8.433642 4.451397 5 7 0 1.115813 11.188026 5.100698 6 7 0 2.092490 10.915190 5.989038 7 7 0 2.736842 12.567163 4.584382 8 7 0 -0.483746 7.382300 6.488686 9 7 0 3.757619 4.217064 11.984188 10 6 0 3.038582 11.766973 5.638119 11 6 0 1.518634 12.169506 4.271779 12 6 0 -0.113282 10.433299 5.104929 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348437 8.333697 4.370288 15 6 0 -1.349797 7.107174 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181506 7.280188 8.044544 18 6 0 -0.860945 7.037298 7.767576 19 6 0 2.977501 4.699702 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110930 6.377370 10.061338 22 6 0 0.818094 5.803886 10.912873 23 6 0 2.015374 5.291675 10.394973 24 6 0 2.267402 5.364826 9.019368 25 6 0 1.329221 5.937625 8.175657 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172039 9.309949 1.960954 28 6 0 1.278441 9.746374 0.649443 29 6 0 0.303693 10.525241 0.045847 30 6 0 -0.815980 10.874535 0.793109 31 6 0 -0.919922 10.436972 2.102816 32 1 0 3.979989 11.816102 6.168301 33 1 0 0.898802 12.558091 3.475561 34 1 0 0.937433 8.020062 5.322183 35 1 0 -2.212723 8.960744 4.132446 36 1 0 -2.731553 7.071910 8.950872 37 1 0 -1.022463 6.791984 10.479760 38 1 0 0.628954 5.756666 11.979922 39 1 0 3.195459 4.970143 8.619783 40 1 0 1.519432 5.989375 7.109482 41 1 0 1.954071 8.706414 2.404507 42 1 0 0.422934 10.848260 -0.982152 43 1 0 -1.610939 11.481376 0.373717 44 1 0 -0.936740 11.089841 4.817264 45 1 0 -0.268734 10.108207 6.135430 46 1 0 -0.459645 6.501018 3.633316 47 1 0 -2.235866 6.493285 3.632628 48 1 0 -1.352909 7.413220 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895337 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428746 3.910766 5.599857 2.830063 0.000000 6 N 5.889412 5.207527 6.239341 3.088714 1.348142 7 N 7.615183 5.381390 5.631208 4.453838 2.190054 8 N 2.554263 5.259070 7.418984 2.777164 4.355302 9 N 9.345457 12.692566 13.184668 9.037284 10.146718 10 C 7.175861 5.882715 6.204439 4.042413 2.078711 11 C 6.595907 4.072117 5.207732 3.765387 1.346356 12 C 4.081867 3.015544 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840993 15 C 3.714428 3.809953 5.600357 2.946549 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248518 17 C 1.714132 6.318388 9.529201 4.990240 5.899978 18 C 2.541609 6.339327 8.787723 4.090027 5.314918 19 C 8.186566 11.574894 12.281266 8.002257 9.145328 20 C 3.981020 7.626405 9.492822 4.770564 6.023308 21 C 4.698408 8.714632 10.847442 6.093173 7.018209 22 C 6.072019 9.942518 11.648573 6.981176 7.928365 23 C 6.761972 10.214464 11.237225 6.787204 7.975306 24 C 6.292202 9.307549 9.934873 5.628963 7.112791 25 C 4.977262 7.986185 8.992226 4.490046 6.088318 26 C 5.254877 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348484 4.938827 5.162397 30 C 6.908514 2.342898 3.605784 4.790582 4.731324 31 C 5.588277 1.354314 4.064524 3.680152 3.700757 32 H 7.951313 6.957732 6.870836 4.772577 3.120538 33 H 6.798877 3.475852 4.959150 4.242347 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180703 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227518 10.608648 6.054376 6.824109 37 H 4.422724 8.720458 11.371720 6.593328 7.268542 38 H 6.770981 10.804686 12.696568 8.003228 8.778407 39 H 7.117954 9.751428 9.779193 5.816438 7.441166 40 H 4.918270 7.366393 7.982919 3.637273 5.587852 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859642 4.504206 2.590779 5.982507 6.131605 43 H 7.345508 2.553446 4.506269 5.759951 5.464941 44 H 4.159714 2.309263 6.124344 3.357273 2.074355 45 H 3.480448 3.831553 6.766401 2.732968 2.038050 46 H 4.210511 4.649887 5.477952 2.605013 5.157841 47 H 3.467478 4.391936 6.575051 3.931239 5.952274 48 H 4.608106 3.475538 4.880064 3.343436 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400904 6.393854 0.000000 9 N 9.142175 11.203717 7.629445 0.000000 10 C 1.320518 1.357098 5.688199 9.888919 0.000000 11 C 2.202635 1.319046 5.642831 11.302019 2.083065 12 C 2.424726 3.598270 3.370552 10.047370 3.463701 13 C 3.299932 4.399370 2.972979 10.018955 4.284464 14 C 4.596134 5.887068 2.477995 10.049376 5.713205 15 C 5.726451 6.913520 3.170742 10.356382 6.764268 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975399 8.007182 2.305106 7.757366 7.291874 18 C 5.188836 7.325039 1.377267 6.860369 6.489277 19 C 8.204560 10.327919 6.484383 1.161955 9.037674 20 C 5.575124 7.814121 2.460772 5.391485 6.785895 21 C 6.483093 8.741876 3.729976 4.830108 7.650628 22 C 7.210663 9.459033 4.874383 3.508066 8.265107 23 C 7.144377 9.338962 5.086786 2.591488 8.099635 24 C 6.326139 8.471312 4.247748 3.511162 7.281143 25 C 5.489994 7.670034 2.867020 4.833462 6.583487 26 C 4.052586 4.377411 4.430648 11.359814 4.677864 27 C 4.432774 4.465469 5.192091 11.536373 4.800259 28 C 5.526309 5.056434 6.541476 12.852861 5.662844 29 C 6.218792 5.539670 7.211679 13.937241 6.347836 30 C 5.954707 5.464547 6.689221 13.801448 6.255255 31 C 4.940248 4.905895 5.362567 12.578082 5.471474 32 H 2.099149 2.149024 6.299696 9.571801 1.081551 33 H 3.231344 2.146615 6.146477 12.253257 3.143435 34 H 3.187573 4.945538 1.946078 8.173038 4.307433 35 H 5.079533 6.140741 3.321553 10.945196 6.141512 36 H 6.842123 8.897605 3.348333 7.711064 8.143242 37 H 6.846192 9.068657 4.070302 5.634066 8.042641 38 H 8.040087 10.272297 5.833906 3.486967 9.063584 39 H 6.594008 8.614494 4.888417 3.493189 7.423734 40 H 5.084038 7.150211 2.517607 5.649188 6.152508 41 H 4.212685 4.502217 4.937282 10.732070 4.582513 42 H 7.168639 6.268579 8.285431 14.940510 7.177300 43 H 6.750392 6.149132 7.447539 14.710359 7.029477 44 H 3.252659 3.966347 4.092031 10.983482 4.115275 45 H 2.499606 4.181590 2.757099 9.226324 3.733250 46 H 5.616737 6.922439 2.988374 9.630100 6.632277 47 H 6.621222 7.907316 3.466603 10.528608 7.723572 48 H 6.082934 6.931983 4.178298 11.320470 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965325 2.520204 1.502949 2.479451 17 C 7.199321 4.781317 4.814831 3.912039 4.671490 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.339998 8.969263 8.934648 8.918503 9.256074 20 C 7.357540 5.361034 5.284902 4.931626 5.474776 21 C 8.350049 6.404417 6.529799 6.143834 6.764961 22 C 9.225833 7.485394 7.597317 7.341609 7.879002 23 C 9.221974 7.678022 7.633455 7.540952 7.927164 24 C 8.330902 6.832269 6.601543 6.595638 6.864928 25 C 7.356118 5.632163 5.345026 5.233722 5.555887 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768735 4.660625 29 C 4.694485 5.077069 4.349244 5.121834 5.100187 30 C 4.385033 4.390930 3.847890 4.419906 4.641342 31 C 3.694947 3.108596 2.562016 3.122310 3.617982 32 H 3.127292 4.449468 5.211947 6.614538 7.613451 33 H 1.081274 2.862499 3.565362 4.867867 5.896550 34 H 4.319610 2.641006 1.922197 2.495931 3.092946 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120559 5.739821 5.874176 4.948420 5.670950 37 H 8.597322 6.555500 6.819618 6.309420 7.043488 38 H 10.066356 8.347894 8.559981 8.273917 8.859050 39 H 8.575996 7.290270 6.944087 7.072390 7.207158 40 H 6.800484 5.141249 4.625514 4.606919 4.781928 41 H 3.958449 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065530 43 H 5.046052 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037630 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761742 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756235 10.303388 6.767302 27 C 4.871779 7.237144 6.558569 10.544728 7.379527 28 C 6.126220 8.528823 7.910998 11.881645 8.759516 29 C 6.573416 8.982524 8.552615 12.926350 9.551940 30 C 5.866609 8.207758 7.960502 12.739920 9.094976 31 C 4.524248 6.845510 6.606873 11.496175 7.764936 32 H 6.725864 7.877742 6.987796 8.813956 7.070893 33 H 5.727965 7.630214 7.210912 11.262520 8.065103 34 H 2.456058 4.205525 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826292 2.740803 2.728041 4.582951 2.161411 38 H 6.864648 5.070208 4.647976 2.671216 3.407150 39 H 6.181640 5.880388 4.631825 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137726 6.282736 9.783461 6.917243 42 H 7.638276 10.049651 9.629616 13.945273 10.622946 43 H 6.510044 8.764537 8.659184 13.630700 9.868275 44 H 3.390485 5.145701 5.013301 9.889694 6.133425 45 H 2.544600 3.911663 3.527761 8.134138 4.477007 46 H 2.764363 4.799047 4.188168 8.566981 5.082377 47 H 2.690588 4.481872 4.391373 9.420249 5.574250 48 H 3.434103 5.704704 5.401275 10.236050 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038605 9.082123 9.040803 7.933323 6.720643 27 C 8.709894 9.620530 9.380320 8.159965 7.072468 28 C 10.092785 11.004232 10.740706 9.499035 8.435227 29 C 10.848355 11.859513 11.722818 10.536134 9.391045 30 C 10.325776 11.436402 11.462141 10.369931 9.136573 31 C 8.970670 10.104617 10.190677 9.150103 7.885567 32 H 7.840355 8.285848 8.018267 7.258134 6.753705 33 H 9.088088 10.046861 10.095831 9.184222 8.130605 34 H 5.124168 6.015105 5.859970 4.742180 3.554202 35 H 6.800229 8.070055 8.399887 7.542158 6.167022 36 H 2.929707 4.249391 5.271430 5.282837 4.286892 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265334 9.061314 8.689750 7.417599 6.431392 42 H 11.926128 12.926464 12.761287 11.554242 10.430779 43 H 11.052190 12.215069 12.324289 11.278342 10.012391 44 H 7.098568 8.256949 8.569979 7.791021 6.554289 45 H 5.418192 6.521682 6.823477 6.103175 4.910167 46 H 6.438662 7.423649 7.301250 6.143068 4.914298 47 H 6.771787 7.924892 8.077513 7.111245 5.801527 48 H 7.828308 8.929713 8.929469 7.816225 6.535090 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654295 5.645099 6.483820 7.257128 7.265022 33 H 3.118532 3.594317 4.004600 4.031075 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295129 8.312989 9.599298 10.021860 9.202090 37 H 8.338141 9.150193 10.519397 11.160754 10.513850 38 H 10.060635 10.644270 12.029936 12.855631 12.386492 39 H 8.159271 8.201716 9.487553 10.617617 10.592936 40 H 5.900329 6.136305 7.476980 8.482160 8.319585 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653666 4.738858 5.444904 5.226987 47 H 4.006636 4.726722 5.642015 5.964145 5.410572 48 H 2.663787 3.188633 3.929215 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433457 4.937912 4.899511 0.000000 35 H 2.823116 7.116702 4.801458 3.496261 0.000000 36 H 7.842290 8.677260 8.559012 5.246697 5.201355 37 H 9.136172 8.297889 9.273513 5.652430 6.812387 38 H 11.039090 9.039975 10.892950 7.038722 8.940029 39 H 9.449520 7.313851 9.450641 5.027410 8.081430 40 H 7.127291 6.394600 7.532503 2.767102 5.623234 41 H 3.368335 5.285891 4.134751 3.165038 4.518034 42 H 3.389608 8.044770 4.798038 6.928784 6.055454 43 H 2.134963 8.059015 4.132742 6.554556 4.565498 44 H 2.791908 5.150434 2.706499 3.631943 2.574911 45 H 4.098062 4.579260 3.799997 2.544908 3.017898 46 H 4.248060 7.374728 6.209541 2.666758 3.061480 47 H 4.429977 8.567313 6.828813 3.905825 2.517679 48 H 3.069203 7.874700 5.717747 3.760578 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310161 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297341 4.956762 4.300709 0.000000 40 H 4.757464 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816717 10.106707 7.357338 5.450505 42 H 11.084970 12.244099 13.927747 11.594667 9.501874 43 H 9.709106 11.156558 13.133675 11.554013 9.237523 44 H 6.037536 7.109345 9.066302 8.305716 6.107520 45 H 4.817810 5.517123 7.341651 6.676252 4.594681 46 H 5.810670 6.875698 8.450145 6.369319 4.032649 47 H 5.372544 6.960228 8.855909 7.529340 5.142441 48 H 6.701202 8.108444 9.920199 8.081972 5.695520 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492817 6.401562 6.062542 4.763050 4.394182 47 H 4.895078 6.879768 5.991000 4.921323 4.816772 48 H 3.550841 5.138576 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436312146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000006 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000095 -0.000001128 -0.000000879 2 9 -0.000000023 -0.000000358 -0.000000243 3 9 0.000001060 0.000001377 0.000000577 4 8 0.000000260 0.000000336 0.000000146 5 7 -0.000000679 0.000000453 0.000000464 6 7 -0.000000748 0.000000316 0.000000776 7 7 -0.000001119 0.000000847 0.000001069 8 7 0.000000110 -0.000000418 -0.000000304 9 7 -0.000000186 0.000000097 0.000000222 10 6 -0.000001059 0.000000781 0.000001159 11 6 -0.000000779 0.000000513 0.000000769 12 6 -0.000000548 -0.000000154 0.000000175 13 6 0.000000141 0.000000165 -0.000000014 14 6 0.000000278 -0.000000394 -0.000000405 15 6 0.000000934 -0.000000208 -0.000000590 16 6 0.000000058 -0.000000553 -0.000000550 17 6 -0.000000216 -0.000001116 -0.000000777 18 6 -0.000000082 -0.000000684 -0.000000461 19 6 -0.000000393 0.000000017 -0.000000016 20 6 -0.000000111 -0.000000522 -0.000000331 21 6 -0.000000439 -0.000000752 -0.000000443 22 6 -0.000000340 -0.000000666 -0.000000283 23 6 -0.000000164 -0.000000186 -0.000000056 24 6 0.000000069 0.000000075 0.000000066 25 6 0.000000143 -0.000000129 -0.000000093 26 6 0.000000303 0.000000305 0.000000103 27 6 0.000000587 0.000000747 0.000000299 28 6 0.000000734 0.000000946 0.000000464 29 6 0.000000670 0.000000766 0.000000250 30 6 0.000000399 0.000000307 0.000000054 31 6 0.000000197 0.000000093 0.000000046 32 1 -0.000001134 0.000000992 0.000001325 33 1 -0.000000715 0.000000421 0.000000734 34 1 0.000000180 0.000000202 0.000000073 35 1 0.000000168 -0.000000583 -0.000000543 36 1 -0.000000369 -0.000001421 -0.000000911 37 1 -0.000000664 -0.000001078 -0.000000563 38 1 -0.000000703 -0.000000805 -0.000000332 39 1 0.000000283 0.000000401 0.000000172 40 1 0.000000348 0.000000114 -0.000000083 41 1 0.000000662 0.000000920 0.000000396 42 1 0.000000814 0.000000931 0.000000346 43 1 0.000000307 0.000000132 -0.000000042 44 1 -0.000000602 -0.000000286 0.000000047 45 1 -0.000000628 -0.000000256 0.000000101 46 1 0.000001014 0.000000021 -0.000000477 47 1 0.000001026 -0.000000508 -0.000000889 48 1 0.000001052 -0.000000071 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 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 0.000000142 RMS 0.000000036 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= 2.18D-11 DEPred=-2.67D-12 R=-8.16D+00 Trust test=-8.16D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.07428051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.730956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972149 6.683889 2 9 0 -2.022719 10.800280 2.799956 3 9 0 2.363366 9.401681 -0.057872 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115797 11.188038 5.100697 6 7 0 2.092482 10.915208 5.989032 7 7 0 2.736807 12.567197 4.584382 8 7 0 -0.483742 7.382289 6.488682 9 7 0 3.757604 4.217028 11.984183 10 6 0 3.038561 11.767005 5.638114 11 6 0 1.518603 12.169527 4.271782 12 6 0 -0.113289 10.433297 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348429 8.333688 4.370284 15 6 0 -1.349775 7.107163 3.450945 16 6 0 -1.467934 7.888966 5.800946 17 6 0 -2.181496 7.280207 8.044549 18 6 0 -0.860939 7.037301 7.767576 19 6 0 2.977489 4.699673 11.271011 20 6 0 0.126035 6.446912 8.681543 21 6 0 -0.110901 6.377423 10.061345 22 6 0 0.818118 5.803930 10.912879 23 6 0 2.015366 5.291655 10.394971 24 6 0 2.267368 5.364750 9.019358 25 6 0 1.329193 5.937558 8.175648 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172049 9.309959 1.960960 28 6 0 1.278451 9.746386 0.649449 29 6 0 0.303699 10.525245 0.045850 30 6 0 -0.815979 10.874529 0.793109 31 6 0 -0.919921 10.436965 2.102815 32 1 0 3.979969 11.816143 6.168292 33 1 0 0.898763 12.558109 3.475569 34 1 0 0.937439 8.020064 5.322185 35 1 0 -2.212719 8.960727 4.132437 36 1 0 -2.731540 7.071936 8.950880 37 1 0 -1.022409 6.792090 10.479770 38 1 0 0.628999 5.756754 11.979934 39 1 0 3.195401 4.970016 8.619767 40 1 0 1.519382 5.989266 7.109467 41 1 0 1.954084 8.706430 2.404514 42 1 0 0.422942 10.848265 -0.982148 43 1 0 -1.610941 11.481364 0.373714 44 1 0 -0.936754 11.089832 4.817265 45 1 0 -0.268737 10.108205 6.135431 46 1 0 -0.459622 6.501011 3.633324 47 1 0 -2.235843 6.493270 3.632621 48 1 0 -1.352879 7.413207 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895321 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428724 3.910761 5.599851 2.830067 0.000000 6 N 5.889396 5.207522 6.239326 3.088713 1.348142 7 N 7.615159 5.381381 5.631206 4.453849 2.190053 8 N 2.554264 5.259070 7.418985 2.777167 4.355313 9 N 9.345454 12.692571 13.184673 9.037289 10.146747 10 C 7.175844 5.882708 6.204427 4.042419 2.078711 11 C 6.595881 4.072109 5.207735 3.765398 1.346356 12 C 4.081843 3.015544 5.818297 2.420416 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840994 15 C 3.714444 3.809954 5.600360 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318377 9.529201 4.990237 5.899962 18 C 2.541608 6.339321 8.787723 4.090026 5.314917 19 C 8.186564 11.574898 12.281272 8.002262 9.145357 20 C 3.981020 7.626403 9.492823 4.770565 6.023318 21 C 4.698409 8.714613 10.847428 6.093155 7.018179 22 C 6.072019 9.942504 11.648561 6.981163 7.928347 23 C 6.761970 10.214467 11.237230 6.787208 7.975330 24 C 6.292199 9.307567 9.934895 5.628988 7.112855 25 C 4.977259 7.986203 8.992247 4.490073 6.088382 26 C 5.254869 2.374472 3.622399 2.352800 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825726 3.615655 2.348484 4.938827 5.162390 30 C 6.908505 2.342898 3.605784 4.790581 4.731317 31 C 5.588267 1.354314 4.064524 3.680151 3.700751 32 H 7.951298 6.957725 6.870819 4.772581 3.120538 33 H 6.798847 3.475841 4.959163 4.242360 2.136643 34 H 4.129962 4.780562 5.734732 0.975039 3.180712 35 H 2.836820 2.279377 6.220425 3.353466 4.120371 36 H 2.449983 7.227506 10.608648 6.054371 6.824090 37 H 4.422725 8.720422 11.371691 6.593294 7.268473 38 H 6.770983 10.804663 12.696547 8.003205 8.778366 39 H 7.117950 9.751459 9.779231 5.816479 7.441263 40 H 4.918264 7.366425 7.982959 3.637329 5.587957 41 H 6.558435 4.511712 2.591184 2.240932 3.759056 42 H 8.859637 4.504206 2.590779 5.982507 6.131599 43 H 7.345497 2.553446 4.506269 5.759951 5.464935 44 H 4.159683 2.309263 6.124345 3.357273 2.074354 45 H 3.480425 3.831555 6.766399 2.732967 2.038050 46 H 4.210524 4.649890 5.477963 2.605012 5.157843 47 H 3.467504 4.391934 6.575052 3.931238 5.952275 48 H 4.608121 3.475542 4.880062 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400920 6.393870 0.000000 9 N 9.142214 11.203767 7.629444 0.000000 10 C 1.320517 1.357098 5.688217 9.888971 0.000000 11 C 2.202635 1.319046 5.642844 11.302057 2.083065 12 C 2.424727 3.598270 3.370557 10.047384 3.463700 13 C 3.299930 4.399372 2.972981 10.018961 4.284464 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913523 3.170734 10.356367 6.764268 16 C 4.676546 6.406694 1.303203 8.889420 5.947622 17 C 5.975389 8.007168 2.305106 7.757364 7.291864 18 C 5.188842 7.325043 1.377267 6.860368 6.489284 19 C 8.204598 10.327966 6.484382 1.161955 9.037723 20 C 5.575141 7.814138 2.460772 5.391484 6.785915 21 C 6.483065 8.741846 3.729971 4.830108 7.650600 22 C 7.210647 9.459018 4.874379 3.508066 8.265093 23 C 7.144410 9.339001 5.086785 2.591488 8.099677 24 C 6.326219 8.471401 4.247751 3.511161 7.281237 25 C 5.490073 7.670116 2.867025 4.833461 6.583575 26 C 4.052577 4.377409 4.430649 11.359819 4.677857 27 C 4.432762 4.465469 5.192093 11.536379 4.800251 28 C 5.526295 5.056429 6.541478 12.852867 5.662832 29 C 6.218779 5.539662 7.211680 13.937246 6.347822 30 C 5.954696 5.464537 6.689221 13.801453 6.255243 31 C 4.940239 4.905887 5.362568 12.578087 5.471465 32 H 2.099149 2.149024 6.299717 9.571864 1.081551 33 H 3.231344 2.146615 6.146486 12.253290 3.143435 34 H 3.187580 4.945554 1.946080 8.173042 4.307446 35 H 5.079536 6.140740 3.321554 10.945197 6.141514 36 H 6.842110 8.897585 3.348333 7.711058 8.143227 37 H 6.846121 9.068581 4.070292 5.634068 8.042567 38 H 8.040046 10.272252 5.833901 3.486968 9.063541 39 H 6.594127 8.614627 4.888422 3.493187 7.423874 40 H 5.084164 7.150340 2.517616 5.649187 6.152646 41 H 4.212673 4.502222 4.937284 10.732076 4.582508 42 H 7.168625 6.268569 8.285431 14.940515 7.177285 43 H 6.750382 6.149120 7.447539 14.710365 7.029464 44 H 3.252660 3.966345 4.092033 10.983494 4.115274 45 H 2.499608 4.181589 2.757106 9.226336 3.733251 46 H 5.616736 6.922448 2.988361 9.630079 6.632282 47 H 6.621223 7.907318 3.466597 10.528592 7.723575 48 H 6.082927 6.931981 4.178290 11.320453 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199303 4.781299 4.814824 3.912039 4.671499 18 C 6.650003 4.379664 4.270399 3.668768 4.344783 19 C 10.340033 8.969276 8.934654 8.918501 9.256060 20 C 7.357551 5.361036 5.284903 4.931625 5.474770 21 C 8.350018 6.404387 6.529781 6.143828 6.764962 22 C 9.225815 7.485374 7.597303 7.341604 7.878999 23 C 9.222003 7.678033 7.633459 7.540950 7.927151 24 C 8.330974 6.832309 6.601566 6.595640 6.864907 25 C 7.356187 5.632205 5.345051 5.233726 5.555866 26 C 3.298953 2.513350 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620879 3.664965 28 C 4.364698 4.718061 3.806380 4.768735 4.660628 29 C 4.694481 5.077068 4.349244 5.121834 5.100190 30 C 4.385026 4.390929 3.847890 4.419905 4.641345 31 C 3.694941 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613451 33 H 1.081274 2.862498 3.565367 4.867867 5.896553 34 H 4.319623 2.641009 1.922198 2.495931 3.092939 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120536 5.739801 5.874168 4.948421 5.670961 37 H 8.597249 6.555440 6.819582 6.309408 7.043495 38 H 10.066313 8.347857 8.559958 8.273909 8.859051 39 H 8.576106 7.290333 6.944124 7.072396 7.207131 40 H 6.800595 5.141323 4.625561 4.606927 4.781897 41 H 3.958456 3.814230 2.720999 3.861319 3.816826 42 H 5.527204 6.124726 5.433032 6.173280 6.065533 43 H 5.046043 5.072062 4.696866 5.094051 5.354549 44 H 2.737164 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177099 2.725875 4.169096 46 H 6.037638 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303393 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528821 7.910997 11.881651 8.759517 29 C 6.573415 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207751 7.960499 12.739925 9.094976 31 C 4.524245 6.845502 6.606869 11.496180 7.764935 32 H 6.725870 7.877736 6.987806 8.814015 7.070918 33 H 5.727961 7.630192 7.210909 11.262551 8.065110 34 H 2.456058 4.205522 3.190600 7.111634 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740811 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774274 4.029567 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783467 6.917245 42 H 7.638274 10.049647 9.629614 13.945279 10.622946 43 H 6.510040 8.764529 8.659180 13.630705 9.868273 44 H 3.390476 5.145677 5.013292 9.889705 6.133423 45 H 2.544598 3.911644 3.527755 8.134150 4.477008 46 H 2.764362 4.799053 4.188162 8.566961 5.082366 47 H 2.690591 4.481889 4.391376 9.420234 5.574247 48 H 3.434104 5.704712 5.401272 10.236035 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038587 9.082110 9.040806 7.933344 6.720665 27 C 8.709878 9.620518 9.380325 8.159987 7.072491 28 C 10.092770 11.004220 10.740711 9.499056 8.435248 29 C 10.848339 11.859500 11.722822 10.536154 9.391066 30 C 10.325759 11.436389 11.462144 10.369951 9.136592 31 C 8.970652 10.104604 10.190681 9.150123 7.885586 32 H 7.840329 8.285838 8.018318 7.258241 6.753803 33 H 9.088056 10.046841 10.095855 9.184286 8.130665 34 H 5.124151 6.015093 5.859974 4.742203 3.554230 35 H 6.800224 8.070051 8.399888 7.542164 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061302 8.689755 7.417623 6.431417 42 H 11.926112 12.926451 12.761291 11.554262 10.430798 43 H 11.052173 12.215055 12.324292 11.278360 10.012409 44 H 7.098536 8.256927 8.569987 7.791056 6.554325 45 H 5.418159 6.521660 6.823486 6.103215 4.910210 46 H 6.438659 7.423642 7.301231 6.143040 4.914269 47 H 6.771800 7.924899 8.077501 7.111217 5.801498 48 H 7.828306 8.929708 8.929455 7.816205 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654287 5.645088 6.483805 7.257112 7.265008 33 H 3.118537 3.594329 4.004610 4.031079 3.601440 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047798 4.094464 36 H 7.295123 8.312987 9.599296 10.021855 9.202083 37 H 8.338107 9.150161 10.519365 11.160721 10.513816 38 H 10.060613 10.644248 12.029914 12.855609 12.386470 39 H 8.159308 8.201754 9.487591 10.617653 10.592970 40 H 5.900371 6.136348 7.477020 8.482197 8.319621 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907409 4.962245 4.031720 45 H 3.458956 4.487680 5.711454 6.130628 5.424678 46 H 3.320382 3.653675 4.738868 5.444914 5.226994 47 H 4.006636 4.726723 5.642016 5.964145 5.410571 48 H 2.663787 3.188631 3.929215 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937925 4.899525 0.000000 35 H 2.823113 7.116705 4.801453 3.496261 0.000000 36 H 7.842282 8.677249 8.558986 5.246693 5.201356 37 H 9.136137 8.297815 9.273441 5.652399 6.812376 38 H 11.039067 9.039932 10.892907 7.038702 8.940023 39 H 9.449554 7.314009 9.450740 5.027448 8.081440 40 H 7.127327 6.394748 7.532602 2.767160 5.623244 41 H 3.368335 5.285882 4.134766 3.165038 4.518034 42 H 3.389609 8.044751 4.798042 6.928784 6.055451 43 H 2.134963 8.059000 4.132734 6.554556 4.565495 44 H 2.791909 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544910 3.017906 46 H 4.248066 7.374731 6.209551 2.666749 3.061480 47 H 4.429976 8.567317 6.828813 3.905821 2.517676 48 H 3.069206 7.874693 5.717750 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310184 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816687 10.106686 7.357379 5.450553 42 H 11.084966 12.244066 13.927724 11.594702 9.501910 43 H 9.709097 11.156524 13.133652 11.554045 9.237556 44 H 6.037510 7.109282 9.066263 8.305773 6.107583 45 H 4.817788 5.517057 7.341612 6.676314 4.594756 46 H 5.810677 6.875703 8.450143 6.369282 4.032606 47 H 5.372564 6.960256 8.855925 7.529298 5.142391 48 H 6.701213 8.108447 9.920198 8.081946 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492825 6.401571 6.062549 4.763050 4.394181 47 H 4.895080 6.879768 5.990998 4.921320 4.816775 48 H 3.550837 5.138577 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435371093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000017 0.000013 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000159 -0.000001201 -0.000000816 2 9 -0.000000112 -0.000000276 -0.000000218 3 9 0.000000973 0.000001391 0.000000642 4 8 0.000000266 0.000000423 0.000000210 5 7 -0.000000734 0.000000025 0.000000688 6 7 -0.000000996 0.000000665 0.000000747 7 7 -0.000000894 0.000000844 0.000001238 8 7 0.000000100 -0.000000355 -0.000000425 9 7 -0.000000294 0.000000061 0.000000218 10 6 -0.000000863 0.000000753 0.000000966 11 6 -0.000000876 0.000000553 0.000000766 12 6 -0.000000389 0.000000059 0.000000139 13 6 0.000000021 -0.000000150 0.000000031 14 6 0.000000389 -0.000000238 -0.000000437 15 6 0.000000789 -0.000000261 -0.000000611 16 6 0.000000138 -0.000000628 -0.000000455 17 6 -0.000000233 -0.000001101 -0.000000755 18 6 -0.000000124 -0.000000697 -0.000000484 19 6 -0.000000132 0.000000068 0.000000026 20 6 -0.000000171 -0.000000492 -0.000000419 21 6 -0.000000435 -0.000000828 -0.000000290 22 6 -0.000000576 -0.000000587 -0.000000274 23 6 -0.000000149 -0.000000279 0.000000002 24 6 0.000000135 0.000000067 0.000000024 25 6 0.000000169 -0.000000036 -0.000000178 26 6 0.000000314 0.000000302 0.000000048 27 6 0.000000572 0.000000735 0.000000333 28 6 0.000000822 0.000000981 0.000000254 29 6 0.000000676 0.000000723 0.000000320 30 6 0.000000375 0.000000322 0.000000084 31 6 0.000000251 0.000000101 -0.000000162 32 1 -0.000001154 0.000000977 0.000001319 33 1 -0.000000747 0.000000475 0.000000677 34 1 0.000000194 0.000000197 0.000000058 35 1 0.000000217 -0.000000562 -0.000000516 36 1 -0.000000416 -0.000001372 -0.000000935 37 1 -0.000000654 -0.000001144 -0.000000559 38 1 -0.000000714 -0.000000842 -0.000000328 39 1 0.000000336 0.000000426 0.000000156 40 1 0.000000392 0.000000122 -0.000000067 41 1 0.000000657 0.000000904 0.000000423 42 1 0.000000822 0.000000932 0.000000349 43 1 0.000000314 0.000000137 -0.000000037 44 1 -0.000000632 -0.000000305 0.000000097 45 1 -0.000000638 -0.000000312 0.000000046 46 1 0.000001069 0.000000016 -0.000000457 47 1 0.000001060 -0.000000506 -0.000000887 48 1 0.000001043 -0.000000084 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 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 0.000000152 RMS 0.000000043 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= -4.55D-13 DEPred=-1.73D-11 R= 2.63D-02 Trust test= 2.63D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.16565157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 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2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.203593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961298 7.972129 6.683885 2 9 0 -2.022715 10.800297 2.799959 3 9 0 2.363348 9.401658 -0.057882 4 8 0 1.083663 8.433642 4.451397 5 7 0 1.115814 11.188025 5.100699 6 7 0 2.092490 10.915188 5.989040 7 7 0 2.736846 12.567159 4.584382 8 7 0 -0.483746 7.382301 6.488687 9 7 0 3.757621 4.217068 11.984188 10 6 0 3.038584 11.766969 5.638121 11 6 0 1.518637 12.169504 4.271779 12 6 0 -0.113281 10.433299 5.104929 13 6 0 -0.057448 9.194438 4.170706 14 6 0 -1.348438 8.333698 4.370288 15 6 0 -1.349800 7.107175 3.450946 16 6 0 -1.467941 7.888971 5.800949 17 6 0 -2.181507 7.280187 8.044544 18 6 0 -0.860946 7.037298 7.767576 19 6 0 2.977503 4.699706 11.271015 20 6 0 0.126033 6.446917 8.681544 21 6 0 -0.110933 6.377364 10.061337 22 6 0 0.818092 5.803881 10.912872 23 6 0 2.015375 5.291678 10.394973 24 6 0 2.267406 5.364835 9.019369 25 6 0 1.329224 5.937633 8.175658 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172038 9.309948 1.960954 28 6 0 1.278440 9.746373 0.649442 29 6 0 0.303693 10.525240 0.045847 30 6 0 -0.815980 10.874535 0.793109 31 6 0 -0.919922 10.436972 2.102815 32 1 0 3.979990 11.816097 6.168303 33 1 0 0.898807 12.558089 3.475560 34 1 0 0.937432 8.020062 5.322183 35 1 0 -2.212724 8.960746 4.132448 36 1 0 -2.731554 7.071908 8.950871 37 1 0 -1.022469 6.791972 10.479759 38 1 0 0.628949 5.756656 11.979920 39 1 0 3.195465 4.970158 8.619784 40 1 0 1.519438 5.989387 7.109484 41 1 0 1.954069 8.706412 2.404506 42 1 0 0.422934 10.848259 -0.982152 43 1 0 -1.610939 11.481377 0.373716 44 1 0 -0.936738 11.089842 4.817263 45 1 0 -0.268734 10.108208 6.135430 46 1 0 -0.459648 6.501019 3.633315 47 1 0 -2.235868 6.493287 3.632630 48 1 0 -1.352913 7.413221 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895339 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428748 3.910767 5.599858 2.830062 0.000000 6 N 5.889413 5.207528 6.239344 3.088714 1.348142 7 N 7.615185 5.381392 5.631209 4.453837 2.190054 8 N 2.554263 5.259071 7.418983 2.777164 4.355300 9 N 9.345457 12.692566 13.184666 9.037283 10.146714 10 C 7.175863 5.882717 6.204441 4.042412 2.078711 11 C 6.595910 4.072119 5.207732 3.765386 1.346356 12 C 4.081869 3.015544 5.818299 2.420415 1.442326 13 C 4.030192 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000782 5.875933 2.435505 3.840992 15 C 3.714427 3.809953 5.600357 2.946550 5.045222 16 C 1.736837 4.217764 7.161907 2.937455 4.248517 17 C 1.714132 6.318390 9.529201 4.990241 5.899979 18 C 2.541609 6.339328 8.787723 4.090027 5.314917 19 C 8.186566 11.574893 12.281264 8.002256 9.145324 20 C 3.981021 7.626406 9.492821 4.770564 6.023307 21 C 4.698408 8.714635 10.847444 6.093175 7.018212 22 C 6.072019 9.942520 11.648574 6.981177 7.928367 23 C 6.761972 10.214465 11.237224 6.787203 7.975303 24 C 6.292202 9.307547 9.934870 5.628960 7.112783 25 C 4.977262 7.986184 8.992222 4.490042 6.088311 26 C 5.254878 2.374472 3.622399 2.352801 3.023929 27 C 6.417188 3.623743 2.345918 2.641596 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681719 29 C 7.825733 3.615655 2.348484 4.938827 5.162398 30 C 6.908516 2.342898 3.605784 4.790582 4.731325 31 C 5.588279 1.354314 4.064524 3.680152 3.700758 32 H 7.951314 6.957733 6.870839 4.772576 3.120538 33 H 6.798881 3.475854 4.959149 4.242346 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180701 35 H 2.836822 2.279381 6.220426 3.353466 4.120370 36 H 2.449981 7.227520 10.608648 6.054376 6.824111 37 H 4.422724 8.720463 11.371724 6.593331 7.268550 38 H 6.770981 10.804690 12.696570 8.003230 8.778411 39 H 7.117954 9.751425 9.779188 5.816433 7.441155 40 H 4.918271 7.366389 7.982914 3.637266 5.587840 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131607 43 H 7.345510 2.553445 4.506269 5.759951 5.464943 44 H 4.159718 2.309263 6.124344 3.357273 2.074355 45 H 3.480450 3.831553 6.766401 2.732968 2.038050 46 H 4.210510 4.649887 5.477951 2.605014 5.157840 47 H 3.467475 4.391937 6.575051 3.931240 5.952274 48 H 4.608104 3.475538 4.880065 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400902 6.393851 0.000000 9 N 9.142170 11.203710 7.629445 0.000000 10 C 1.320518 1.357098 5.688197 9.888912 0.000000 11 C 2.202635 1.319046 5.642830 11.302014 2.083065 12 C 2.424726 3.598270 3.370552 10.047368 3.463701 13 C 3.299933 4.399369 2.972979 10.018955 4.284464 14 C 4.596133 5.887068 2.477995 10.049376 5.713205 15 C 5.726451 6.913520 3.170743 10.356383 6.764268 16 C 4.676542 6.406692 1.303203 8.889421 5.947617 17 C 5.975399 8.007183 2.305106 7.757366 7.291875 18 C 5.188835 7.325038 1.377267 6.860369 6.489275 19 C 8.204555 10.327912 6.484383 1.161955 9.037667 20 C 5.575122 7.814118 2.460772 5.391485 6.785892 21 C 6.483096 8.741879 3.729976 4.830107 7.650630 22 C 7.210664 9.459034 4.874383 3.508065 8.265107 23 C 7.144373 9.338956 5.086786 2.591488 8.099629 24 C 6.326129 8.471301 4.247748 3.511162 7.281131 25 C 5.489984 7.670024 2.867019 4.833462 6.583476 26 C 4.052588 4.377412 4.430648 11.359813 4.677865 27 C 4.432777 4.465470 5.192091 11.536372 4.800261 28 C 5.526311 5.056435 6.541476 12.852860 5.662847 29 C 6.218795 5.539672 7.211679 13.937240 6.347838 30 C 5.954709 5.464550 6.689221 13.801447 6.255257 31 C 4.940249 4.905897 5.362568 12.578082 5.471476 32 H 2.099149 2.149025 6.299693 9.571792 1.081551 33 H 3.231344 2.146615 6.146476 12.253252 3.143435 34 H 3.187572 4.945536 1.946078 8.173037 4.307431 35 H 5.079533 6.140741 3.321553 10.945196 6.141512 36 H 6.842123 8.897606 3.348333 7.711064 8.143243 37 H 6.846199 9.068665 4.070303 5.634066 8.042649 38 H 8.040091 10.272301 5.833906 3.486966 9.063588 39 H 6.593994 8.614478 4.888416 3.493190 7.423717 40 H 5.084024 7.150195 2.517606 5.649188 6.152492 41 H 4.212687 4.502217 4.937281 10.732069 4.582514 42 H 7.168642 6.268581 8.285431 14.940509 7.177302 43 H 6.750394 6.149135 7.447539 14.710359 7.029479 44 H 3.252659 3.966348 4.092032 10.983480 4.115276 45 H 2.499606 4.181590 2.757098 9.226323 3.733250 46 H 5.616738 6.922438 2.988375 9.630103 6.632277 47 H 6.621222 7.907316 3.466603 10.528609 7.723572 48 H 6.082936 6.931984 4.178299 11.320472 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965325 2.520204 1.502949 2.479451 17 C 7.199323 4.781319 4.814832 3.912039 4.671489 18 C 6.650004 4.379671 4.270402 3.668769 4.344785 19 C 10.339993 8.969261 8.934647 8.918503 9.256075 20 C 7.357539 5.361034 5.284902 4.931626 5.474776 21 C 8.350052 6.404420 6.529801 6.143835 6.764960 22 C 9.225835 7.485397 7.597318 7.341610 7.879002 23 C 9.221970 7.678021 7.633454 7.540952 7.927165 24 C 8.330893 6.832265 6.601540 6.595637 6.864930 25 C 7.356110 5.632158 5.345023 5.233722 5.555889 26 C 3.298954 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768735 4.660625 29 C 4.694486 5.077070 4.349244 5.121834 5.100187 30 C 4.385035 4.390930 3.847891 4.419907 4.641342 31 C 3.694948 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614538 7.613451 33 H 1.081274 2.862499 3.565362 4.867867 5.896550 34 H 4.319608 2.641005 1.922197 2.495932 3.092947 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120561 5.739823 5.874177 4.948420 5.670949 37 H 8.597330 6.555507 6.819622 6.309422 7.043487 38 H 10.066360 8.347898 8.559983 8.273918 8.859049 39 H 8.575983 7.290262 6.944082 7.072389 7.207161 40 H 6.800471 5.141241 4.625508 4.606918 4.781932 41 H 3.958448 3.814231 2.720998 3.861317 3.816824 42 H 5.527210 6.124727 5.433032 6.173281 6.065530 43 H 5.046054 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037629 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484480 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544727 7.379526 28 C 6.126220 8.528824 7.910998 11.881644 8.759515 29 C 6.573417 8.982525 8.552615 12.926349 9.551940 30 C 5.866610 8.207759 7.960503 12.739919 9.094977 31 C 4.524249 6.845512 6.606873 11.496174 7.764936 32 H 6.725862 7.877742 6.987793 8.813947 7.070888 33 H 5.727966 7.630216 7.210913 11.262516 8.065102 34 H 2.456058 4.205526 3.190601 7.111628 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603313 2.937508 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880389 4.631825 2.673887 3.406765 40 H 3.774270 4.029577 2.682802 4.594298 2.149950 41 H 4.890214 7.137726 6.282736 9.783459 6.917242 42 H 7.638276 10.049652 9.629617 13.945272 10.622946 43 H 6.510045 8.764539 8.659185 13.630699 9.868275 44 H 3.390486 5.145704 5.013303 9.889693 6.133425 45 H 2.544600 3.911665 3.527762 8.134137 4.477007 46 H 2.764363 4.799046 4.188168 8.566983 5.082378 47 H 2.690587 4.481870 4.391371 9.420249 5.574250 48 H 3.434103 5.704703 5.401275 10.236052 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038607 9.082125 9.040802 7.933320 6.720640 27 C 8.709896 9.620531 9.380319 8.159962 7.072465 28 C 10.092787 11.004234 10.740705 9.499032 8.435224 29 C 10.848357 11.859514 11.722818 10.536131 9.391043 30 C 10.325779 11.436404 11.462140 10.369929 9.136571 31 C 8.970672 10.104619 10.190677 9.150101 7.885565 32 H 7.840357 8.285848 8.018260 7.258120 6.753693 33 H 9.088091 10.046863 10.095827 9.184214 8.130597 34 H 5.124170 6.015106 5.859969 4.742178 3.554199 35 H 6.800230 8.070055 8.399887 7.542157 6.167022 36 H 2.929707 4.249391 5.271431 5.282839 4.286893 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061314 8.689748 7.417596 6.431389 42 H 11.926130 12.926465 12.761287 11.554239 10.430776 43 H 11.052193 12.215070 12.324289 11.278340 10.012389 44 H 7.098572 8.256952 8.569979 7.791017 6.554286 45 H 5.418196 6.521685 6.823476 6.103171 4.910162 46 H 6.438662 7.423650 7.301252 6.143071 4.914301 47 H 6.771785 7.924890 8.077514 7.111248 5.801529 48 H 7.828308 8.929714 8.929470 7.816228 6.535092 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654297 5.645101 6.483823 7.257131 7.265025 33 H 3.118532 3.594316 4.004599 4.031076 3.601444 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047802 4.094468 36 H 7.295130 8.312989 9.599299 10.021860 9.202091 37 H 8.338145 9.150197 10.519400 11.160758 10.513855 38 H 10.060638 10.644272 12.029939 12.855633 12.386495 39 H 8.159267 8.201711 9.487548 10.617613 10.592932 40 H 5.900324 6.136299 7.476975 8.482156 8.319581 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320374 3.653665 4.738857 5.444903 5.226986 47 H 4.006636 4.726722 5.642015 5.964146 5.410573 48 H 2.663788 3.188634 3.929216 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514547 0.000000 33 H 3.113092 4.158739 0.000000 34 H 4.433458 4.937910 4.899510 0.000000 35 H 2.823117 7.116702 4.801459 3.496261 0.000000 36 H 7.842291 8.677260 8.559015 5.246697 5.201355 37 H 9.136176 8.297896 9.273522 5.652433 6.812389 38 H 11.039093 9.039978 10.892955 7.038724 8.940030 39 H 9.449516 7.313831 9.450629 5.027406 8.081429 40 H 7.127287 6.394582 7.532491 2.767095 5.623232 41 H 3.368335 5.285892 4.134749 3.165038 4.518034 42 H 3.389608 8.044773 4.798039 6.928784 6.055455 43 H 2.134963 8.059017 4.132744 6.554557 4.565499 44 H 2.791908 5.150434 2.706500 3.631943 2.574911 45 H 4.098062 4.579260 3.799997 2.544908 3.017897 46 H 4.248059 7.374727 6.209540 2.666759 3.061480 47 H 4.429978 8.567313 6.828813 3.905825 2.517679 48 H 3.069203 7.874701 5.717748 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310159 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297343 4.956761 4.300709 0.000000 40 H 4.757466 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816720 10.106709 7.357333 5.450499 42 H 11.084971 12.244103 13.927749 11.594662 9.501869 43 H 9.709108 11.156563 13.133678 11.554009 9.237519 44 H 6.037539 7.109352 9.066307 8.305710 6.107513 45 H 4.817812 5.517131 7.341656 6.676246 4.594673 46 H 5.810669 6.875698 8.450145 6.369323 4.032654 47 H 5.372541 6.960225 8.855906 7.529344 5.142446 48 H 6.701201 8.108443 9.920199 8.081975 5.695524 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492815 6.401560 6.062541 4.763050 4.394182 47 H 4.895078 6.879769 5.991001 4.921323 4.816771 48 H 3.550842 5.138576 4.553023 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436083015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000019 -0.000014 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1333 708. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000107 -0.000001094 -0.000000900 2 9 0.000000018 -0.000000391 -0.000000243 3 9 0.000001091 0.000001367 0.000000554 4 8 0.000000255 0.000000301 0.000000120 5 7 -0.000000650 0.000000632 0.000000440 6 7 -0.000000646 0.000000194 0.000000729 7 7 -0.000001180 0.000000916 0.000000951 8 7 0.000000072 -0.000000430 -0.000000224 9 7 -0.000000179 0.000000137 0.000000185 10 6 -0.000001192 0.000000721 0.000001300 11 6 -0.000000737 0.000000438 0.000000759 12 6 -0.000000622 -0.000000233 0.000000200 13 6 0.000000206 0.000000301 -0.000000019 14 6 0.000000244 -0.000000460 -0.000000409 15 6 0.000001015 -0.000000189 -0.000000587 16 6 0.000000089 -0.000000545 -0.000000558 17 6 -0.000000163 -0.000001142 -0.000000783 18 6 -0.000000063 -0.000000665 -0.000000499 19 6 -0.000000352 -0.000000104 0.000000112 20 6 -0.000000113 -0.000000522 -0.000000309 21 6 -0.000000416 -0.000000740 -0.000000505 22 6 -0.000000322 -0.000000664 -0.000000277 23 6 -0.000000238 -0.000000097 -0.000000134 24 6 0.000000055 0.000000089 0.000000016 25 6 0.000000115 -0.000000151 -0.000000057 26 6 0.000000295 0.000000297 0.000000141 27 6 0.000000606 0.000000747 0.000000273 28 6 0.000000695 0.000000935 0.000000534 29 6 0.000000670 0.000000778 0.000000228 30 6 0.000000414 0.000000305 0.000000031 31 6 0.000000160 0.000000101 0.000000124 32 1 -0.000001116 0.000001008 0.000001322 33 1 -0.000000705 0.000000408 0.000000748 34 1 0.000000168 0.000000204 0.000000081 35 1 0.000000138 -0.000000576 -0.000000559 36 1 -0.000000367 -0.000001440 -0.000000900 37 1 -0.000000677 -0.000001075 -0.000000562 38 1 -0.000000698 -0.000000813 -0.000000325 39 1 0.000000290 0.000000401 0.000000185 40 1 0.000000344 0.000000123 -0.000000083 41 1 0.000000661 0.000000922 0.000000383 42 1 0.000000810 0.000000931 0.000000346 43 1 0.000000308 0.000000131 -0.000000042 44 1 -0.000000590 -0.000000277 0.000000030 45 1 -0.000000618 -0.000000235 0.000000100 46 1 0.000000986 0.000000030 -0.000000483 47 1 0.000000997 -0.000000517 -0.000000884 48 1 0.000001051 -0.000000059 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 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 0.000000186 RMS 0.000000050 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -2.73D-12 DEPred=-2.20D-11 R= 1.24D-01 Trust test= 1.24D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.69222937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11005 0.00000 0.00000 0.00001 0.00001 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97791 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55026 0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 -0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 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0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.264653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972149 6.683889 2 9 0 -2.022718 10.800280 2.799957 3 9 0 2.363365 9.401681 -0.057873 4 8 0 1.083672 8.433648 4.451401 5 7 0 1.115798 11.188039 5.100697 6 7 0 2.092483 10.915209 5.989030 7 7 0 2.736805 12.567200 4.584381 8 7 0 -0.483741 7.382289 6.488683 9 7 0 3.757603 4.217026 11.984183 10 6 0 3.038561 11.767007 5.638112 11 6 0 1.518602 12.169528 4.271781 12 6 0 -0.113289 10.433297 5.104930 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348429 8.333688 4.370285 15 6 0 -1.349774 7.107163 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280207 8.044550 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977487 4.699671 11.271012 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110902 6.377422 10.061345 22 6 0 0.818118 5.803929 10.912879 23 6 0 2.015366 5.291654 10.394971 24 6 0 2.267368 5.364749 9.019359 25 6 0 1.329193 5.937558 8.175648 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172049 9.309959 1.960960 28 6 0 1.278451 9.746386 0.649449 29 6 0 0.303699 10.525245 0.045850 30 6 0 -0.815979 10.874529 0.793109 31 6 0 -0.919921 10.436965 2.102816 32 1 0 3.979970 11.816146 6.168290 33 1 0 0.898761 12.558110 3.475568 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960727 4.132437 36 1 0 -2.731540 7.071936 8.950880 37 1 0 -1.022409 6.792090 10.479771 38 1 0 0.628998 5.756753 11.979934 39 1 0 3.195401 4.970015 8.619767 40 1 0 1.519383 5.989265 7.109467 41 1 0 1.954085 8.706430 2.404514 42 1 0 0.422941 10.848265 -0.982148 43 1 0 -1.610942 11.481364 0.373715 44 1 0 -0.936754 11.089831 4.817265 45 1 0 -0.268736 10.108206 6.135432 46 1 0 -0.459622 6.501011 3.633324 47 1 0 -2.235842 6.493271 3.632622 48 1 0 -1.352878 7.413206 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895320 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428724 3.910760 5.599852 2.830068 0.000000 6 N 5.889397 5.207521 6.239325 3.088713 1.348142 7 N 7.615160 5.381379 5.631207 4.453851 2.190053 8 N 2.554264 5.259070 7.418986 2.777167 4.355314 9 N 9.345454 12.692571 13.184675 9.037290 10.146750 10 C 7.175844 5.882707 6.204427 4.042420 2.078711 11 C 6.595881 4.072107 5.207736 3.765399 1.346356 12 C 4.081843 3.015543 5.818298 2.420416 1.442326 13 C 4.030182 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840994 15 C 3.714444 3.809955 5.600359 2.946546 5.045222 16 C 1.736837 4.217757 7.161908 2.937455 4.248517 17 C 1.714133 6.318376 9.529201 4.990237 5.899963 18 C 2.541608 6.339321 8.787724 4.090026 5.314919 19 C 8.186563 11.574898 12.281273 8.002263 9.145359 20 C 3.981020 7.626403 9.492824 4.770565 6.023319 21 C 4.698409 8.714613 10.847429 6.093155 7.018180 22 C 6.072019 9.942504 11.648563 6.981163 7.928349 23 C 6.761970 10.214466 11.237232 6.787209 7.975332 24 C 6.292198 9.307567 9.934897 5.628989 7.112857 25 C 4.977259 7.986203 8.992248 4.490074 6.088384 26 C 5.254869 2.374471 3.622399 2.352801 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825725 3.615655 2.348484 4.938827 5.162390 30 C 6.908504 2.342898 3.605784 4.790581 4.731316 31 C 5.588266 1.354314 4.064524 3.680152 3.700750 32 H 7.951300 6.957723 6.870819 4.772582 3.120538 33 H 6.798846 3.475839 4.959165 4.242361 2.136643 34 H 4.129962 4.780562 5.734732 0.975039 3.180713 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449983 7.227505 10.608648 6.054371 6.824091 37 H 4.422725 8.720421 11.371691 6.593294 7.268475 38 H 6.770982 10.804663 12.696548 8.003206 8.778368 39 H 7.117950 9.751459 9.779233 5.816479 7.441265 40 H 4.918264 7.366425 7.982960 3.637330 5.587959 41 H 6.558436 4.511712 2.591184 2.240932 3.759057 42 H 8.859636 4.504206 2.590779 5.982507 6.131598 43 H 7.345496 2.553446 4.506269 5.759951 5.464934 44 H 4.159682 2.309262 6.124346 3.357273 2.074354 45 H 3.480426 3.831555 6.766399 2.732967 2.038050 46 H 4.210524 4.649891 5.477963 2.605012 5.157844 47 H 3.467504 4.391934 6.575052 3.931238 5.952275 48 H 4.608121 3.475543 4.880061 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400921 6.393871 0.000000 9 N 9.142218 11.203772 7.629444 0.000000 10 C 1.320517 1.357098 5.688219 9.888976 0.000000 11 C 2.202635 1.319045 5.642844 11.302060 2.083065 12 C 2.424727 3.598270 3.370558 10.047385 3.463700 13 C 3.299929 4.399373 2.972982 10.018962 4.284464 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913524 3.170734 10.356366 6.764269 16 C 4.676547 6.406695 1.303203 8.889420 5.947623 17 C 5.975391 8.007169 2.305106 7.757363 7.291866 18 C 5.188844 7.325045 1.377267 6.860368 6.489286 19 C 8.204601 10.327971 6.484382 1.161955 9.037728 20 C 5.575144 7.814140 2.460772 5.391484 6.785919 21 C 6.483068 8.741849 3.729971 4.830108 7.650603 22 C 7.210650 9.459021 4.874379 3.508066 8.265097 23 C 7.144413 9.339005 5.086785 2.591488 8.099681 24 C 6.326222 8.471405 4.247751 3.511161 7.281242 25 C 5.490075 7.670120 2.867025 4.833461 6.583579 26 C 4.052576 4.377408 4.430649 11.359820 4.677857 27 C 4.432762 4.465470 5.192093 11.536380 4.800251 28 C 5.526294 5.056430 6.541478 12.852868 5.662832 29 C 6.218778 5.539661 7.211680 13.937247 6.347821 30 C 5.954695 5.464535 6.689221 13.801454 6.255242 31 C 4.940238 4.905885 5.362568 12.578088 5.471463 32 H 2.099149 2.149025 6.299719 9.571870 1.081551 33 H 3.231344 2.146615 6.146486 12.253293 3.143435 34 H 3.187581 4.945556 1.946081 8.173043 4.307448 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842113 8.897586 3.348333 7.711058 8.143230 37 H 6.846124 9.068584 4.070292 5.634068 8.042570 38 H 8.040049 10.272256 5.833901 3.486968 9.063545 39 H 6.594129 8.614632 4.888422 3.493187 7.423878 40 H 5.084166 7.150343 2.517616 5.649187 6.152649 41 H 4.212673 4.502223 4.937285 10.732078 4.582508 42 H 7.168624 6.268568 8.285431 14.940517 7.177284 43 H 6.750381 6.149118 7.447538 14.710365 7.029463 44 H 3.252660 3.966344 4.092032 10.983494 4.115274 45 H 2.499608 4.181589 2.757106 9.226337 3.733251 46 H 5.616736 6.922449 2.988361 9.630078 6.632282 47 H 6.621223 7.907318 3.466597 10.528592 7.723575 48 H 6.082927 6.931981 4.178290 11.320452 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199304 4.781299 4.814824 3.912039 4.671499 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340036 8.969277 8.934654 8.918501 9.256060 20 C 7.357553 5.361036 5.284903 4.931625 5.474769 21 C 8.350020 6.404387 6.529781 6.143828 6.764961 22 C 9.225818 7.485375 7.597304 7.341604 7.878999 23 C 9.222006 7.678034 7.633460 7.540950 7.927151 24 C 8.330977 6.832310 6.601566 6.595640 6.864907 25 C 7.356189 5.632205 5.345051 5.233726 5.555866 26 C 3.298952 2.513350 1.523503 2.534425 2.996707 27 C 3.692849 3.577504 2.531400 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694480 5.077068 4.349244 5.121834 5.100190 30 C 4.385025 4.390929 3.847890 4.419905 4.641345 31 C 3.694940 3.108595 2.562015 3.122308 3.617984 32 H 3.127292 4.449468 5.211947 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319624 2.641009 1.922198 2.495931 3.092939 35 H 4.923268 2.742592 2.168247 1.093959 2.155181 36 H 8.120537 5.739801 5.874169 4.948421 5.670961 37 H 8.597251 6.555440 6.819583 6.309408 7.043494 38 H 10.066316 8.347858 8.559959 8.273909 8.859051 39 H 8.576108 7.290333 6.944125 7.072396 7.207131 40 H 6.800597 5.141323 4.625561 4.606927 4.781896 41 H 3.958457 3.814230 2.720999 3.861319 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065532 43 H 5.046041 5.072061 4.696866 5.094050 5.354549 44 H 2.737164 1.091734 2.187177 2.822339 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544735 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573415 8.982519 8.552613 12.926357 9.551940 30 C 5.866606 8.207751 7.960498 12.739925 9.094976 31 C 4.524245 6.845502 6.606869 11.496180 7.764935 32 H 6.725871 7.877738 6.987809 8.814021 7.070922 33 H 5.727961 7.630192 7.210909 11.262553 8.065112 34 H 2.456058 4.205522 3.190600 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774274 4.029567 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282738 9.783469 6.917246 42 H 7.638274 10.049647 9.629614 13.945280 10.622947 43 H 6.510040 8.764528 8.659180 13.630705 9.868273 44 H 3.390475 5.145676 5.013291 9.889706 6.133422 45 H 2.544598 3.911644 3.527755 8.134150 4.477008 46 H 2.764362 4.799052 4.188162 8.566961 5.082366 47 H 2.690591 4.481889 4.391375 9.420234 5.574247 48 H 3.434104 5.704712 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082110 9.040807 7.933345 6.720665 27 C 8.709878 9.620519 9.380326 8.159988 7.072492 28 C 10.092770 11.004221 10.740712 9.499058 8.435249 29 C 10.848339 11.859501 11.722823 10.536155 9.391066 30 C 10.325759 11.436389 11.462145 10.369951 9.136593 31 C 8.970652 10.104604 10.190681 9.150123 7.885586 32 H 7.840334 8.285843 8.018323 7.258246 6.753807 33 H 9.088057 10.046843 10.095857 9.184288 8.130666 34 H 5.124152 6.015094 5.859975 4.742204 3.554230 35 H 6.800224 8.070052 8.399888 7.542164 6.167029 36 H 2.929714 4.249394 5.271424 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061303 8.689756 7.417625 6.431418 42 H 11.926113 12.926452 12.761292 11.554263 10.430799 43 H 11.052173 12.215055 12.324293 11.278361 10.012409 44 H 7.098535 8.256927 8.569987 7.791056 6.554325 45 H 5.418160 6.521660 6.823486 6.103215 4.910210 46 H 6.438659 7.423642 7.301231 6.143039 4.914269 47 H 6.771800 7.924898 8.077501 7.111216 5.801498 48 H 7.828306 8.929708 8.929454 7.816205 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654287 5.645088 6.483804 7.257110 7.265007 33 H 3.118537 3.594330 4.004611 4.031079 3.601438 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094463 36 H 7.295123 8.312987 9.599296 10.021855 9.202082 37 H 8.338107 9.150161 10.519366 11.160721 10.513816 38 H 10.060613 10.644249 12.029915 12.855609 12.386470 39 H 8.159308 8.201755 9.487592 10.617654 10.592971 40 H 5.900371 6.136349 7.477021 8.482198 8.319621 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711454 6.130628 5.424678 46 H 3.320382 3.653675 4.738868 5.444914 5.226994 47 H 4.006636 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188630 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514533 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937927 4.899526 0.000000 35 H 2.823113 7.116705 4.801452 3.496261 0.000000 36 H 7.842281 8.677252 8.558986 5.246693 5.201356 37 H 9.136137 8.297819 9.273442 5.652399 6.812376 38 H 11.039067 9.039938 10.892909 7.038703 8.940023 39 H 9.449554 7.314015 9.450742 5.027448 8.081440 40 H 7.127327 6.394751 7.532603 2.767160 5.623244 41 H 3.368335 5.285883 4.134767 3.165039 4.518034 42 H 3.389609 8.044750 4.798042 6.928784 6.055450 43 H 2.134963 8.058999 4.132733 6.554556 4.565494 44 H 2.791909 5.150434 2.706493 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544910 3.017907 46 H 4.248066 7.374732 6.209551 2.666749 3.061480 47 H 4.429975 8.567318 6.828812 3.905821 2.517676 48 H 3.069206 7.874693 5.717749 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816688 10.106687 7.357380 5.450554 42 H 11.084965 12.244067 13.927725 11.594703 9.501910 43 H 9.709097 11.156524 13.133652 11.554046 9.237556 44 H 6.037509 7.109282 9.066263 8.305774 6.107583 45 H 4.817789 5.517058 7.341613 6.676314 4.594756 46 H 5.810677 6.875702 8.450142 6.369282 4.032606 47 H 5.372564 6.960256 8.855924 7.529298 5.142391 48 H 6.701213 8.108447 9.920197 8.081945 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492825 6.401571 6.062549 4.763049 4.394181 47 H 4.895080 6.879767 5.990997 4.921319 4.816775 48 H 3.550836 5.138577 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434970060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000018 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3126. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2813 2691. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000129 -0.000001225 -0.000000795 2 9 -0.000000139 -0.000000259 -0.000000225 3 9 0.000000968 0.000001393 0.000000645 4 8 0.000000277 0.000000432 0.000000193 5 7 -0.000000792 -0.000000143 0.000000636 6 7 -0.000001048 0.000000771 0.000000782 7 7 -0.000000763 0.000000710 0.000001296 8 7 0.000000127 -0.000000335 -0.000000521 9 7 -0.000000314 0.000000075 0.000000206 10 6 -0.000000809 0.000000864 0.000000864 11 6 -0.000000890 0.000000654 0.000000911 12 6 -0.000000331 0.000000055 0.000000113 13 6 -0.000000022 -0.000000171 0.000000025 14 6 0.000000372 -0.000000231 -0.000000432 15 6 0.000000769 -0.000000251 -0.000000594 16 6 0.000000135 -0.000000631 -0.000000474 17 6 -0.000000337 -0.000001080 -0.000000734 18 6 -0.000000135 -0.000000698 -0.000000469 19 6 -0.000000107 0.000000056 0.000000034 20 6 -0.000000153 -0.000000513 -0.000000366 21 6 -0.000000470 -0.000000818 -0.000000299 22 6 -0.000000605 -0.000000586 -0.000000265 23 6 -0.000000117 -0.000000304 0.000000033 24 6 0.000000164 0.000000061 0.000000019 25 6 0.000000160 -0.000000015 -0.000000211 26 6 0.000000324 0.000000299 0.000000046 27 6 0.000000552 0.000000736 0.000000352 28 6 0.000000835 0.000000978 0.000000246 29 6 0.000000673 0.000000724 0.000000320 30 6 0.000000366 0.000000321 0.000000096 31 6 0.000000288 0.000000091 -0.000000179 32 1 -0.000001195 0.000000964 0.000001298 33 1 -0.000000783 0.000000494 0.000000636 34 1 0.000000201 0.000000194 0.000000061 35 1 0.000000227 -0.000000576 -0.000000507 36 1 -0.000000402 -0.000001367 -0.000000947 37 1 -0.000000640 -0.000001148 -0.000000562 38 1 -0.000000712 -0.000000844 -0.000000312 39 1 0.000000350 0.000000422 0.000000154 40 1 0.000000395 0.000000124 -0.000000078 41 1 0.000000665 0.000000900 0.000000430 42 1 0.000000823 0.000000933 0.000000348 43 1 0.000000311 0.000000140 -0.000000039 44 1 -0.000000634 -0.000000297 0.000000097 45 1 -0.000000643 -0.000000317 0.000000065 46 1 0.000001075 0.000000010 -0.000000458 47 1 0.000001071 -0.000000503 -0.000000892 48 1 0.000001043 -0.000000088 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000228 RMS 0.000000057 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 7.73D-12 DEPred=-2.26D-11 R=-3.41D-01 Trust test=-3.41D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-6.39656233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -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 0.000308 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.981125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961300 7.972126 6.683884 2 9 0 -2.022714 10.800300 2.799960 3 9 0 2.363346 9.401655 -0.057883 4 8 0 1.083661 8.433641 4.451396 5 7 0 1.115817 11.188023 5.100700 6 7 0 2.092491 10.915185 5.989042 7 7 0 2.736852 12.567152 4.584383 8 7 0 -0.483747 7.382302 6.488687 9 7 0 3.757624 4.217075 11.984188 10 6 0 3.038587 11.766962 5.638122 11 6 0 1.518642 12.169500 4.271780 12 6 0 -0.113280 10.433299 5.104929 13 6 0 -0.057449 9.194437 4.170706 14 6 0 -1.348440 8.333699 4.370288 15 6 0 -1.349804 7.107177 3.450946 16 6 0 -1.467943 7.888971 5.800949 17 6 0 -2.181509 7.280184 8.044543 18 6 0 -0.860947 7.037297 7.767576 19 6 0 2.977506 4.699712 11.271015 20 6 0 0.126032 6.446917 8.681544 21 6 0 -0.110937 6.377356 10.061336 22 6 0 0.818089 5.803875 10.912871 23 6 0 2.015377 5.291682 10.394973 24 6 0 2.267411 5.364847 9.019371 25 6 0 1.329229 5.937644 8.175659 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172036 9.309946 1.960953 28 6 0 1.278438 9.746371 0.649442 29 6 0 0.303692 10.525240 0.045846 30 6 0 -0.815980 10.874536 0.793109 31 6 0 -0.919922 10.436973 2.102815 32 1 0 3.979994 11.816088 6.168305 33 1 0 0.898814 12.558087 3.475560 34 1 0 0.937431 8.020062 5.322183 35 1 0 -2.212725 8.960748 4.132449 36 1 0 -2.731556 7.071904 8.950870 37 1 0 -1.022477 6.791956 10.479757 38 1 0 0.628943 5.756643 11.979918 39 1 0 3.195474 4.970178 8.619786 40 1 0 1.519445 5.989404 7.109486 41 1 0 1.954067 8.706410 2.404506 42 1 0 0.422934 10.848258 -0.982153 43 1 0 -1.610938 11.481379 0.373717 44 1 0 -0.936736 11.089844 4.817263 45 1 0 -0.268734 10.108208 6.135429 46 1 0 -0.459652 6.501020 3.633313 47 1 0 -2.235872 6.493289 3.632630 48 1 0 -1.352918 7.413223 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895343 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240034 4.786256 0.000000 5 N 5.428752 3.910768 5.599859 2.830062 0.000000 6 N 5.889415 5.207529 6.239346 3.088714 1.348142 7 N 7.615189 5.381394 5.631209 4.453834 2.190054 8 N 2.554263 5.259071 7.418983 2.777163 4.355298 9 N 9.345457 12.692565 13.184664 9.037282 10.146707 10 C 7.175865 5.882718 6.204443 4.042411 2.078711 11 C 6.595914 4.072121 5.207732 3.765384 1.346356 12 C 4.081873 3.015545 5.818299 2.420415 1.442326 13 C 4.030194 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000782 5.875933 2.435505 3.840992 15 C 3.714424 3.809953 5.600356 2.946550 5.045223 16 C 1.736837 4.217765 7.161906 2.937455 4.248518 17 C 1.714132 6.318393 9.529200 4.990241 5.899981 18 C 2.541609 6.339329 8.787722 4.090028 5.314917 19 C 8.186566 11.574893 12.281262 8.002254 9.145318 20 C 3.981021 7.626407 9.492820 4.770563 6.023304 21 C 4.698408 8.714638 10.847445 6.093177 7.018216 22 C 6.072019 9.942522 11.648575 6.981179 7.928368 23 C 6.761973 10.214464 11.237222 6.787202 7.975298 24 C 6.292203 9.307545 9.934866 5.628956 7.112772 25 C 4.977263 7.986181 8.992218 4.490038 6.088300 26 C 5.254879 2.374472 3.622399 2.352801 3.023930 27 C 6.417188 3.623743 2.345918 2.641595 3.659008 28 C 7.585369 4.078370 1.340210 4.026916 4.681720 29 C 7.825734 3.615655 2.348484 4.938826 5.162400 30 C 6.908518 2.342898 3.605784 4.790581 4.731327 31 C 5.588281 1.354314 4.064524 3.680152 3.700759 32 H 7.951316 6.957735 6.870841 4.772575 3.120538 33 H 6.798886 3.475856 4.959147 4.242344 2.136643 34 H 4.129967 4.780564 5.734731 0.975039 3.180700 35 H 2.836822 2.279382 6.220427 3.353466 4.120370 36 H 2.449981 7.227523 10.608647 6.054377 6.824113 37 H 4.422723 8.720469 11.371727 6.593336 7.268559 38 H 6.770981 10.804693 12.696572 8.003233 8.778416 39 H 7.117955 9.751420 9.779181 5.816426 7.441138 40 H 4.918272 7.366384 7.982907 3.637257 5.587823 41 H 6.558436 4.511712 2.591184 2.240930 3.759059 42 H 8.859644 4.504206 2.590779 5.982507 6.131608 43 H 7.345512 2.553445 4.506269 5.759951 5.464944 44 H 4.159723 2.309264 6.124343 3.357273 2.074355 45 H 3.480454 3.831553 6.766401 2.732969 2.038050 46 H 4.210508 4.649886 5.477949 2.605014 5.157840 47 H 3.467471 4.391938 6.575051 3.931240 5.952275 48 H 4.608102 3.475537 4.880066 3.343438 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400899 6.393848 0.000000 9 N 9.142162 11.203699 7.629445 0.000000 10 C 1.320518 1.357098 5.688193 9.888901 0.000000 11 C 2.202635 1.319046 5.642828 11.302006 2.083065 12 C 2.424726 3.598270 3.370551 10.047365 3.463701 13 C 3.299933 4.399369 2.972978 10.018953 4.284464 14 C 4.596133 5.887068 2.477996 10.049376 5.713204 15 C 5.726452 6.913520 3.170744 10.356386 6.764267 16 C 4.676541 6.406692 1.303203 8.889421 5.947616 17 C 5.975399 8.007185 2.305106 7.757367 7.291875 18 C 5.188833 7.325036 1.377267 6.860369 6.489273 19 C 8.204547 10.327902 6.484383 1.161955 9.037656 20 C 5.575118 7.814114 2.460772 5.391485 6.785887 21 C 6.483099 8.741882 3.729977 4.830107 7.650633 22 C 7.210664 9.459034 4.874384 3.508065 8.265107 23 C 7.144366 9.338948 5.086786 2.591488 8.099620 24 C 6.326115 8.471285 4.247747 3.511162 7.281114 25 C 5.489971 7.670009 2.867019 4.833462 6.583460 26 C 4.052589 4.377412 4.430647 11.359812 4.677866 27 C 4.432779 4.465469 5.192090 11.536371 4.800262 28 C 5.526314 5.056435 6.541476 12.852858 5.662848 29 C 6.218797 5.539674 7.211679 13.937238 6.347840 30 C 5.954711 5.464551 6.689221 13.801446 6.255259 31 C 4.940251 4.905898 5.362568 12.578080 5.471477 32 H 2.099149 2.149025 6.299689 9.571779 1.081551 33 H 3.231344 2.146615 6.146474 12.253245 3.143435 34 H 3.187570 4.945532 1.946077 8.173036 4.307428 35 H 5.079532 6.140741 3.321553 10.945196 6.141512 36 H 6.842124 8.897609 3.348333 7.711065 8.143244 37 H 6.846208 9.068675 4.070304 5.634065 8.042658 38 H 8.040095 10.272305 5.833907 3.486966 9.063592 39 H 6.593974 8.614454 4.888415 3.493190 7.423692 40 H 5.084003 7.150173 2.517605 5.649188 6.152469 41 H 4.212689 4.502215 4.937280 10.732067 4.582515 42 H 7.168644 6.268583 8.285431 14.940507 7.177305 43 H 6.750396 6.149137 7.447540 14.710357 7.029482 44 H 3.252659 3.966348 4.092031 10.983478 4.115276 45 H 2.499605 4.181590 2.757096 9.226320 3.733250 46 H 5.616738 6.922436 2.988377 9.630106 6.632276 47 H 6.621222 7.907315 3.466605 10.528612 7.723571 48 H 6.082938 6.931984 4.178300 11.320475 6.979503 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789910 2.544334 1.564404 0.000000 15 C 5.876127 3.915066 2.558299 1.532824 0.000000 16 C 5.438840 2.965326 2.520204 1.502949 2.479451 17 C 7.199325 4.781322 4.814832 3.912039 4.671488 18 C 6.650003 4.379671 4.270402 3.668770 4.344785 19 C 10.339986 8.969258 8.934646 8.918503 9.256078 20 C 7.357536 5.361034 5.284902 4.931626 5.474778 21 C 8.350056 6.404424 6.529804 6.143836 6.764961 22 C 9.225836 7.485399 7.597320 7.341611 7.879003 23 C 9.221964 7.678019 7.633453 7.540952 7.927167 24 C 8.330881 6.832258 6.601536 6.595637 6.864933 25 C 7.356098 5.632151 5.345019 5.233721 5.555892 26 C 3.298954 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620877 3.664962 28 C 4.364698 4.718063 3.806380 4.768735 4.660625 29 C 4.694487 5.077070 4.349244 5.121834 5.100187 30 C 4.385037 4.390931 3.847891 4.419907 4.641342 31 C 3.694950 3.108596 2.562016 3.122310 3.617982 32 H 3.127292 4.449468 5.211947 6.614537 7.613450 33 H 1.081274 2.862499 3.565361 4.867868 5.896550 34 H 4.319605 2.641005 1.922197 2.495932 3.092948 35 H 4.923272 2.742588 2.168246 1.093959 2.155181 36 H 8.120564 5.739826 5.874178 4.948420 5.670948 37 H 8.597340 6.555516 6.819627 6.309424 7.043486 38 H 10.066365 8.347903 8.559986 8.273919 8.859049 39 H 8.575965 7.290252 6.944076 7.072388 7.207165 40 H 6.800453 5.141229 4.625501 4.606917 4.781937 41 H 3.958447 3.814231 2.720998 3.861317 3.816823 42 H 5.527211 6.124727 5.433032 6.173281 6.065529 43 H 5.046056 5.072063 4.696867 5.094053 5.354547 44 H 2.737169 1.091734 2.187178 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725870 4.169094 46 H 6.037628 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862121 4.238384 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028171 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484480 3.718940 1.401057 26 C 3.860924 6.241458 5.756235 10.303385 6.767302 27 C 4.871779 7.237145 6.558568 10.544725 7.379525 28 C 6.126220 8.528824 7.910998 11.881642 8.759515 29 C 6.573417 8.982525 8.552616 12.926348 9.551939 30 C 5.866610 8.207761 7.960503 12.739917 9.094977 31 C 4.524250 6.845513 6.606874 11.496173 7.764936 32 H 6.725861 7.877742 6.987790 8.813934 7.070883 33 H 5.727967 7.630220 7.210913 11.262510 8.065100 34 H 2.456059 4.205526 3.190601 7.111627 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603314 2.937509 37 H 4.826295 2.740800 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647976 2.671216 3.407150 39 H 6.181639 5.880390 4.631825 2.673887 3.406765 40 H 3.774269 4.029579 2.682802 4.594298 2.149950 41 H 4.890213 7.137726 6.282735 9.783457 6.917241 42 H 7.638276 10.049652 9.629617 13.945270 10.622946 43 H 6.510046 8.764540 8.659186 13.630698 9.868275 44 H 3.390487 5.145707 5.013304 9.889691 6.133425 45 H 2.544600 3.911667 3.527762 8.134134 4.477006 46 H 2.764363 4.799045 4.188169 8.566986 5.082380 47 H 2.690586 4.481867 4.391371 9.420252 5.574251 48 H 3.434103 5.704701 5.401275 10.236054 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038609 9.082126 9.040801 7.933316 6.720636 27 C 8.709897 9.620532 9.380318 8.159958 7.072461 28 C 10.092789 11.004235 10.740704 9.499028 8.435220 29 C 10.848359 11.859516 11.722816 10.536127 9.391039 30 C 10.325781 11.436405 11.462139 10.369925 9.136568 31 C 8.970675 10.104621 10.190676 9.150098 7.885561 32 H 7.840358 8.285847 8.018249 7.258101 6.753676 33 H 9.088095 10.046864 10.095822 9.184203 8.130587 34 H 5.124172 6.015108 5.859968 4.742174 3.554195 35 H 6.800230 8.070056 8.399887 7.542156 6.167021 36 H 2.929706 4.249391 5.271432 5.282841 4.286895 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265337 9.061315 8.689747 7.417591 6.431384 42 H 11.926132 12.926466 12.761285 11.554235 10.430773 43 H 11.052195 12.215072 12.324289 11.278337 10.012386 44 H 7.098577 8.256955 8.569977 7.791011 6.554280 45 H 5.418201 6.521688 6.823474 6.103164 4.910155 46 H 6.438663 7.423651 7.301255 6.143076 4.914305 47 H 6.771784 7.924890 8.077516 7.111253 5.801534 48 H 7.828309 8.929715 8.929472 7.816231 6.535096 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654298 5.645102 6.483825 7.257133 7.265027 33 H 3.118532 3.594315 4.004598 4.031076 3.601445 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758101 4.036575 4.993672 5.047802 4.094469 36 H 7.295131 8.312990 9.599299 10.021861 9.202092 37 H 8.338150 9.150201 10.519405 11.160763 10.513860 38 H 10.060641 10.644275 12.029941 12.855636 12.386498 39 H 8.159261 8.201704 9.487542 10.617607 10.592927 40 H 5.900318 6.136292 7.476968 8.482150 8.319576 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320373 3.653664 4.738855 5.444901 5.226984 47 H 4.006636 4.726722 5.642015 5.964146 5.410573 48 H 2.663788 3.188635 3.929217 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514548 0.000000 33 H 3.113093 4.158738 0.000000 34 H 4.433458 4.937907 4.899508 0.000000 35 H 2.823117 7.116701 4.801460 3.496261 0.000000 36 H 7.842293 8.677261 8.559019 5.246698 5.201355 37 H 9.136182 8.297906 9.273532 5.652438 6.812391 38 H 11.039096 9.039982 10.892960 7.038727 8.940030 39 H 9.449511 7.313803 9.450612 5.027399 8.081427 40 H 7.127281 6.394557 7.532475 2.767086 5.623231 41 H 3.368335 5.285893 4.134747 3.165037 4.518034 42 H 3.389608 8.044775 4.798039 6.928784 6.055455 43 H 2.134963 8.059020 4.132746 6.554557 4.565500 44 H 2.791908 5.150434 2.706501 3.631943 2.574911 45 H 4.098062 4.579260 3.799997 2.544908 3.017896 46 H 4.248058 7.374726 6.209538 2.666760 3.061480 47 H 4.429978 8.567312 6.828814 3.905826 2.517679 48 H 3.069203 7.874702 5.717749 3.760581 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310155 0.000000 38 H 4.711475 2.459583 0.000000 39 H 6.297345 4.956761 4.300709 0.000000 40 H 4.757469 4.296997 4.956641 2.475662 0.000000 41 H 8.214716 8.816724 10.106711 7.357325 5.450491 42 H 11.084971 12.244107 13.927752 11.594656 9.501863 43 H 9.709109 11.156568 13.133681 11.554004 9.237514 44 H 6.037543 7.109362 9.066312 8.305700 6.107503 45 H 4.817815 5.517140 7.341661 6.676235 4.594661 46 H 5.810668 6.875697 8.450146 6.369329 4.032661 47 H 5.372538 6.960221 8.855904 7.529351 5.142454 48 H 6.701199 8.108443 9.920200 8.081979 5.695528 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492814 6.401559 6.062540 4.763050 4.394182 47 H 4.895078 6.879769 5.991002 4.921324 4.816770 48 H 3.550843 5.138576 4.553022 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312742 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436598987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000019 -0.000016 0.000021 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2502. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3525 3348. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1283 222. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000103 -0.000001074 -0.000000910 2 9 0.000000046 -0.000000414 -0.000000236 3 9 0.000001103 0.000001365 0.000000545 4 8 0.000000249 0.000000283 0.000000134 5 7 -0.000000649 0.000000825 0.000000493 6 7 -0.000000555 0.000000027 0.000000699 7 7 -0.000001323 0.000001014 0.000000981 8 7 0.000000087 -0.000000450 -0.000000169 9 7 -0.000000166 0.000000138 0.000000183 10 6 -0.000001242 0.000000691 0.000001336 11 6 -0.000000655 0.000000329 0.000000586 12 6 -0.000000677 -0.000000245 0.000000231 13 6 0.000000258 0.000000339 -0.000000024 14 6 0.000000246 -0.000000487 -0.000000405 15 6 0.000001036 -0.000000180 -0.000000596 16 6 0.000000063 -0.000000523 -0.000000554 17 6 -0.000000134 -0.000001150 -0.000000801 18 6 -0.000000068 -0.000000658 -0.000000503 19 6 -0.000000373 -0.000000111 0.000000119 20 6 -0.000000118 -0.000000516 -0.000000307 21 6 -0.000000400 -0.000000740 -0.000000503 22 6 -0.000000284 -0.000000677 -0.000000285 23 6 -0.000000275 -0.000000068 -0.000000157 24 6 0.000000046 0.000000091 0.000000029 25 6 0.000000126 -0.000000173 -0.000000045 26 6 0.000000276 0.000000311 0.000000144 27 6 0.000000631 0.000000746 0.000000245 28 6 0.000000679 0.000000933 0.000000563 29 6 0.000000669 0.000000785 0.000000221 30 6 0.000000425 0.000000302 0.000000019 31 6 0.000000126 0.000000110 0.000000154 32 1 -0.000001095 0.000001013 0.000001342 33 1 -0.000000688 0.000000388 0.000000769 34 1 0.000000158 0.000000206 0.000000086 35 1 0.000000128 -0.000000566 -0.000000572 36 1 -0.000000363 -0.000001451 -0.000000895 37 1 -0.000000685 -0.000001064 -0.000000564 38 1 -0.000000695 -0.000000809 -0.000000338 39 1 0.000000279 0.000000398 0.000000188 40 1 0.000000338 0.000000122 -0.000000089 41 1 0.000000656 0.000000927 0.000000376 42 1 0.000000808 0.000000930 0.000000346 43 1 0.000000309 0.000000128 -0.000000041 44 1 -0.000000598 -0.000000277 0.000000018 45 1 -0.000000618 -0.000000227 0.000000108 46 1 0.000000982 0.000000031 -0.000000484 47 1 0.000000991 -0.000000515 -0.000000882 48 1 0.000001053 -0.000000056 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001451 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 0.000000261 RMS 0.000000068 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 3.09D-11 DEPred=-2.98D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-8.92308221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635434D-03 Quartic linear search produced a step of -0.76223. Iteration 1 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 0.00000 -0.00000 2.60266 R15 2.19578 0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 -0.00000 0.00000 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D119 -3.14084 0.00000 -0.00000 0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 -0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 -0.00000 0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.290169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972142 6.683887 2 9 0 -2.022717 10.800287 2.799958 3 9 0 2.363360 9.401674 -0.057876 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115802 11.188036 5.100697 6 7 0 2.092487 10.915204 5.989030 7 7 0 2.736815 12.567191 4.584378 8 7 0 -0.483743 7.382292 6.488684 9 7 0 3.757607 4.217038 11.984186 10 6 0 3.038568 11.766998 5.638110 11 6 0 1.518609 12.169524 4.271781 12 6 0 -0.113286 10.433298 5.104931 13 6 0 -0.057444 9.194438 4.170708 14 6 0 -1.348431 8.333690 4.370286 15 6 0 -1.349779 7.107166 3.450947 16 6 0 -1.467936 7.888967 5.800948 17 6 0 -2.181500 7.280199 8.044547 18 6 0 -0.860941 7.037299 7.767576 19 6 0 2.977491 4.699681 11.271014 20 6 0 0.126034 6.446912 8.681544 21 6 0 -0.110910 6.377407 10.061343 22 6 0 0.818111 5.803918 10.912878 23 6 0 2.015368 5.291660 10.394972 24 6 0 2.267377 5.364770 9.019362 25 6 0 1.329200 5.937575 8.175651 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278448 9.746382 0.649447 29 6 0 0.303697 10.525245 0.045850 30 6 0 -0.815979 10.874532 0.793110 31 6 0 -0.919921 10.436969 2.102816 32 1 0 3.979978 11.816133 6.168286 33 1 0 0.898769 12.558107 3.475568 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212719 8.960732 4.132440 36 1 0 -2.731545 7.071924 8.950876 37 1 0 -1.022424 6.792061 10.479768 38 1 0 0.628986 5.756730 11.979931 39 1 0 3.195416 4.970050 8.619772 40 1 0 1.519396 5.989294 7.109472 41 1 0 1.954080 8.706425 2.404512 42 1 0 0.422939 10.848264 -0.982149 43 1 0 -1.610940 11.481370 0.373716 44 1 0 -0.936750 11.089834 4.817268 45 1 0 -0.268732 10.108205 6.135432 46 1 0 -0.459628 6.501012 3.633325 47 1 0 -2.235848 6.493275 3.632623 48 1 0 -1.352883 7.413209 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643132 4.240033 4.786256 0.000000 5 N 5.428733 3.910760 5.599853 2.830067 0.000000 6 N 5.889405 5.207522 6.239328 3.088713 1.348142 7 N 7.615169 5.381379 5.631206 4.453847 2.190054 8 N 2.554263 5.259071 7.418985 2.777167 4.355311 9 N 9.345455 12.692571 13.184674 9.037289 10.146742 10 C 7.175853 5.882707 6.204427 4.042417 2.078711 11 C 6.595890 4.072107 5.207737 3.765397 1.346356 12 C 4.081851 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714438 3.809957 5.600357 2.946546 5.045222 16 C 1.736837 4.217760 7.161907 2.937455 4.248518 17 C 1.714133 6.318382 9.529201 4.990239 5.899970 18 C 2.541608 6.339324 8.787723 4.090027 5.314921 19 C 8.186564 11.574898 12.281271 8.002262 9.145351 20 C 3.981020 7.626405 9.492823 4.770566 6.023318 21 C 4.698409 8.714619 10.847432 6.093161 7.018189 22 C 6.072019 9.942508 11.648565 6.981167 7.928354 23 C 6.761971 10.214467 11.237230 6.787208 7.975326 24 C 6.292200 9.307563 9.934891 5.628983 7.112840 25 C 4.977260 7.986200 8.992243 4.490067 6.088368 26 C 5.254872 2.374472 3.622399 2.352801 3.023924 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825727 3.615655 2.348484 4.938827 5.162391 30 C 6.908508 2.342898 3.605784 4.790582 4.731317 31 C 5.588270 1.354314 4.064524 3.680152 3.700751 32 H 7.951308 6.957724 6.870819 4.772579 3.120538 33 H 6.798856 3.475839 4.959165 4.242359 2.136643 34 H 4.129964 4.780563 5.734731 0.975039 3.180711 35 H 2.836821 2.279380 6.220424 3.353466 4.120372 36 H 2.449982 7.227511 10.608648 6.054374 6.824100 37 H 4.422725 8.720432 11.371699 6.593304 7.268495 38 H 6.770982 10.804670 12.696553 8.003212 8.778379 39 H 7.117951 9.751452 9.779222 5.816469 7.441239 40 H 4.918266 7.366418 7.982949 3.637316 5.587932 41 H 6.558435 4.511712 2.591184 2.240931 3.759058 42 H 8.859638 4.504206 2.590779 5.982507 6.131599 43 H 7.345501 2.553446 4.506269 5.759951 5.464935 44 H 4.159691 2.309264 6.124348 3.357273 2.074354 45 H 3.480435 3.831557 6.766399 2.732966 2.038050 46 H 4.210517 4.649893 5.477961 2.605013 5.157843 47 H 3.467496 4.391936 6.575050 3.931239 5.952275 48 H 4.608117 3.475545 4.880059 3.343427 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400918 6.393868 0.000000 9 N 9.142207 11.203760 7.629444 0.000000 10 C 1.320518 1.357098 5.688215 9.888963 0.000000 11 C 2.202635 1.319046 5.642842 11.302051 2.083065 12 C 2.424727 3.598270 3.370556 10.047380 3.463701 13 C 3.299930 4.399372 2.972981 10.018960 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713207 15 C 5.726449 6.913522 3.170735 10.356370 6.764267 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975398 8.007177 2.305106 7.757364 7.291874 18 C 5.188846 7.325046 1.377267 6.860368 6.489288 19 C 8.204591 10.327959 6.484383 1.161955 9.037716 20 C 5.575142 7.814138 2.460772 5.391484 6.785916 21 C 6.483078 8.741859 3.729972 4.830108 7.650614 22 C 7.210656 9.459027 4.874380 3.508066 8.265103 23 C 7.144405 9.338996 5.086785 2.591488 8.099672 24 C 6.326202 8.471383 4.247751 3.511161 7.281218 25 C 5.490056 7.670099 2.867024 4.833461 6.583557 26 C 4.052578 4.377408 4.430649 11.359819 4.677857 27 C 4.432764 4.465468 5.192093 11.536379 4.800250 28 C 5.526296 5.056429 6.541477 12.852867 5.662832 29 C 6.218780 5.539661 7.211680 13.937246 6.347822 30 C 5.954697 5.464535 6.689222 13.801453 6.255242 31 C 4.940240 4.905885 5.362568 12.578087 5.471464 32 H 2.099149 2.149024 6.299715 9.571854 1.081551 33 H 3.231344 2.146615 6.146485 12.253284 3.143435 34 H 3.187580 4.945552 1.946080 8.173042 4.307444 35 H 5.079537 6.140740 3.321554 10.945197 6.141514 36 H 6.842121 8.897596 3.348333 7.711060 8.143239 37 H 6.846146 9.068606 4.070295 5.634067 8.042593 38 H 8.040062 10.272270 5.833902 3.486967 9.063559 39 H 6.594098 8.614597 4.888421 3.493188 7.423841 40 H 5.084134 7.150310 2.517615 5.649187 6.152614 41 H 4.212675 4.502222 4.937283 10.732076 4.582508 42 H 7.168626 6.268568 8.285432 14.940515 7.177284 43 H 6.750382 6.149118 7.447539 14.710364 7.029463 44 H 3.252660 3.966346 4.092030 10.983489 4.115275 45 H 2.499608 4.181590 2.757103 9.226331 3.733251 46 H 5.616736 6.922447 2.988363 9.630082 6.632280 47 H 6.621223 7.907317 3.466600 10.528598 7.723574 48 H 6.082927 6.931979 4.178291 11.320455 6.979494 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965322 2.520203 1.502948 2.479451 17 C 7.199311 4.781306 4.814827 3.912039 4.671495 18 C 6.650006 4.379666 4.270400 3.668768 4.344782 19 C 10.340027 8.969272 8.934653 8.918502 9.256063 20 C 7.357552 5.361036 5.284903 4.931625 5.474770 21 C 8.350029 6.404395 6.529786 6.143829 6.764960 22 C 9.225824 7.485379 7.597308 7.341605 7.878999 23 C 9.221999 7.678030 7.633459 7.540951 7.927154 24 C 8.330959 6.832298 6.601560 6.595640 6.864912 25 C 7.356172 5.632194 5.345045 5.233725 5.555871 26 C 3.298953 2.513351 1.523503 2.534425 2.996707 27 C 3.692849 3.577505 2.531399 3.620878 3.664963 28 C 4.364699 4.718063 3.806380 4.768734 4.660627 29 C 4.694481 5.077070 4.349244 5.121834 5.100189 30 C 4.385026 4.390930 3.847890 4.419906 4.641346 31 C 3.694940 3.108596 2.562016 3.122310 3.617986 32 H 3.127292 4.449468 5.211946 6.614541 7.613450 33 H 1.081274 2.862498 3.565366 4.867867 5.896553 34 H 4.319622 2.641008 1.922198 2.495931 3.092939 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120546 5.739809 5.874172 4.948421 5.670956 37 H 8.597271 6.555456 6.819592 6.309411 7.043492 38 H 10.066327 8.347867 8.559964 8.273911 8.859050 39 H 8.576080 7.290315 6.944115 7.072395 7.207137 40 H 6.800569 5.141304 4.625549 4.606926 4.781904 41 H 3.958457 3.814231 2.720998 3.861317 3.816823 42 H 5.527205 6.124727 5.433032 6.173280 6.065532 43 H 5.046042 5.072063 4.696866 5.094052 5.354551 44 H 2.737166 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725875 4.169096 46 H 6.037638 4.212890 2.775801 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501874 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241453 5.756233 10.303393 6.767303 27 C 4.871779 7.237143 6.558569 10.544733 7.379528 28 C 6.126220 8.528822 7.910998 11.881651 8.759517 29 C 6.573416 8.982521 8.552614 12.926356 9.551941 30 C 5.866608 8.207754 7.960500 12.739924 9.094977 31 C 4.524247 6.845506 6.606871 11.496179 7.764936 32 H 6.725871 7.877745 6.987810 8.814006 7.070918 33 H 5.727962 7.630200 7.210912 11.262546 8.065111 34 H 2.456059 4.205524 3.190601 7.111633 3.797167 35 H 2.118325 4.257905 4.329101 9.800718 5.699422 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826286 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510042 8.764532 8.659182 13.630704 9.868275 44 H 3.390476 5.145683 5.013293 9.889700 6.133421 45 H 2.544599 3.911652 3.527757 8.134144 4.477007 46 H 2.764361 4.799047 4.188160 8.566964 5.082366 47 H 2.690591 4.481883 4.391375 9.420239 5.574248 48 H 3.434104 5.704709 5.401272 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038593 9.082114 9.040806 7.933340 6.720660 27 C 8.709883 9.620522 9.380325 8.159982 7.072486 28 C 10.092775 11.004224 10.740711 9.499052 8.435244 29 C 10.848344 11.859505 11.722822 10.536150 9.391061 30 C 10.325764 11.436393 11.462144 10.369947 9.136589 31 C 8.970657 10.104608 10.190681 9.150119 7.885582 32 H 7.840344 8.285849 8.018312 7.258218 6.753783 33 H 9.088066 10.046849 10.095851 9.184272 8.130652 34 H 5.124157 6.015097 5.859974 4.742198 3.554224 35 H 6.800225 8.070053 8.399888 7.542163 6.167027 36 H 2.929713 4.249394 5.271427 5.282830 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061306 8.689755 7.417618 6.431411 42 H 11.926117 12.926455 12.761291 11.554258 10.430794 43 H 11.052178 12.215060 12.324293 11.278357 10.012406 44 H 7.098542 8.256931 8.569983 7.791045 6.554314 45 H 5.418167 6.521664 6.823482 6.103203 4.910197 46 H 6.438657 7.423641 7.301234 6.143045 4.914274 47 H 6.771797 7.924897 8.077505 7.111225 5.801506 48 H 7.828305 8.929708 8.929457 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654286 5.645087 6.483804 7.257111 7.265007 33 H 3.118537 3.594330 4.004611 4.031080 3.601439 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036573 4.993669 5.047799 4.094465 36 H 7.295125 8.312988 9.599297 10.021857 9.202085 37 H 8.338116 9.150170 10.519374 11.160730 10.513826 38 H 10.060619 10.644254 12.029921 12.855615 12.386476 39 H 8.159299 8.201745 9.487582 10.617645 10.592962 40 H 5.900361 6.136338 7.477011 8.482189 8.319613 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962248 4.031723 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320382 3.653674 4.738867 5.444914 5.226996 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663786 3.188628 3.929212 4.240286 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937923 4.899524 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842285 8.677262 8.558995 5.246695 5.201356 37 H 9.136147 8.297843 9.273462 5.652408 6.812379 38 H 11.039074 9.039952 10.892920 7.038708 8.940025 39 H 9.449546 7.313972 9.450717 5.027438 8.081437 40 H 7.127319 6.394713 7.532579 2.767146 5.623242 41 H 3.368335 5.285882 4.134767 3.165038 4.518033 42 H 3.389608 8.044750 4.798043 6.928784 6.055451 43 H 2.134963 8.058999 4.132733 6.554556 4.565496 44 H 2.791911 5.150434 2.706495 3.631943 2.574910 45 H 4.098064 4.579262 3.799995 2.544908 3.017907 46 H 4.248067 7.374730 6.209551 2.666750 3.061480 47 H 4.429976 8.567316 6.828813 3.905822 2.517676 48 H 3.069207 7.874691 5.717750 3.760567 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.310179 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816696 10.106692 7.357369 5.450541 42 H 11.084967 12.244076 13.927731 11.594694 9.501901 43 H 9.709101 11.156534 13.133659 11.554038 9.237548 44 H 6.037516 7.109296 9.066271 8.305757 6.107565 45 H 4.817798 5.517075 7.341621 6.676295 4.594735 46 H 5.810671 6.875698 8.450140 6.369290 4.032615 47 H 5.372557 6.960249 8.855921 7.529310 5.142405 48 H 6.701209 8.108445 9.920197 8.081950 5.695498 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563513 7.189302 6.073259 1.774091 0.000000 46 H 3.492823 6.401572 6.062551 4.763050 4.394180 47 H 4.895078 6.879767 5.990999 4.921320 4.816775 48 H 3.550833 5.138577 4.553029 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433829919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= 0.000009 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000016 0.000012 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3122 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1283 222. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000145 -0.000001198 -0.000000861 2 9 -0.000000056 -0.000000339 -0.000000208 3 9 0.000001012 0.000001385 0.000000610 4 8 0.000000278 0.000000350 0.000000181 5 7 -0.000000754 0.000000303 0.000000682 6 7 -0.000000838 0.000000442 0.000000683 7 7 -0.000001025 0.000000865 0.000001231 8 7 0.000000093 -0.000000396 -0.000000377 9 7 -0.000000261 0.000000107 0.000000185 10 6 -0.000000980 0.000000790 0.000001070 11 6 -0.000000769 0.000000436 0.000000665 12 6 -0.000000460 -0.000000040 0.000000154 13 6 0.000000104 0.000000046 0.000000007 14 6 0.000000345 -0.000000331 -0.000000429 15 6 0.000000863 -0.000000241 -0.000000602 16 6 0.000000099 -0.000000601 -0.000000480 17 6 -0.000000198 -0.000001068 -0.000000741 18 6 -0.000000110 -0.000000695 -0.000000504 19 6 -0.000000158 -0.000000053 0.000000131 20 6 -0.000000139 -0.000000502 -0.000000325 21 6 -0.000000452 -0.000000842 -0.000000411 22 6 -0.000000527 -0.000000584 -0.000000281 23 6 -0.000000206 -0.000000190 -0.000000067 24 6 0.000000103 0.000000083 -0.000000029 25 6 0.000000154 -0.000000017 -0.000000131 26 6 0.000000286 0.000000306 0.000000090 27 6 0.000000581 0.000000735 0.000000309 28 6 0.000000794 0.000000949 0.000000370 29 6 0.000000666 0.000000754 0.000000276 30 6 0.000000392 0.000000312 0.000000064 31 6 0.000000225 0.000000093 -0.000000023 32 1 -0.000001149 0.000000988 0.000001326 33 1 -0.000000746 0.000000454 0.000000685 34 1 0.000000195 0.000000216 0.000000067 35 1 0.000000194 -0.000000537 -0.000000524 36 1 -0.000000383 -0.000001393 -0.000000917 37 1 -0.000000666 -0.000001123 -0.000000565 38 1 -0.000000703 -0.000000839 -0.000000312 39 1 0.000000338 0.000000408 0.000000166 40 1 0.000000375 0.000000117 -0.000000080 41 1 0.000000661 0.000000915 0.000000408 42 1 0.000000819 0.000000933 0.000000344 43 1 0.000000308 0.000000136 -0.000000039 44 1 -0.000000616 -0.000000278 0.000000052 45 1 -0.000000654 -0.000000301 0.000000066 46 1 0.000001031 0.000000033 -0.000000485 47 1 0.000001038 -0.000000512 -0.000000874 48 1 0.000001041 -0.000000074 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000097 RMS 0.000000021 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= -6.91D-11 DEPred=-3.29D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.39119594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 -0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00000 -0.00000 3.11795 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 -0.00000 -0.00000 -1.58682 D15 2.55026 0.00000 0.00000 -0.00000 -0.00000 2.55026 D16 0.50799 -0.00000 0.00000 -0.00000 -0.00000 0.50798 D17 1.50695 -0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00001 -0.00001 -0.63916 D19 -2.68143 -0.00000 0.00000 -0.00001 -0.00001 -2.68144 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12470 0.00000 0.00000 0.00000 0.00000 -3.12470 D28 0.01283 -0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89636 -0.00000 0.00000 -0.00001 -0.00001 0.89635 D31 3.01551 -0.00000 0.00000 -0.00001 -0.00001 3.01551 D32 -1.15455 -0.00000 0.00000 -0.00001 -0.00001 -1.15456 D33 3.02986 -0.00000 0.00000 -0.00001 -0.00001 3.02986 D34 -1.13416 -0.00000 0.00000 -0.00001 -0.00001 -1.13417 D35 0.97896 -0.00000 0.00000 -0.00001 -0.00001 0.97895 D36 -1.16442 -0.00000 0.00000 -0.00001 -0.00001 -1.16443 D37 0.95474 -0.00000 0.00000 -0.00001 -0.00001 0.95473 D38 3.06786 -0.00000 0.00000 -0.00001 -0.00001 3.06785 D39 -1.04155 -0.00000 0.00000 -0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00000 -0.00000 1.08681 D41 -3.13241 -0.00000 0.00000 -0.00000 -0.00000 -3.13242 D42 3.12619 -0.00000 0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00000 -0.00000 -1.02862 D44 1.03534 -0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 0.00000 0.00000 -0.00000 -0.00000 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D47 -1.06997 0.00000 0.00000 -0.00000 -0.00000 -1.06997 D48 -0.02019 0.00000 0.00000 0.00000 0.00000 -0.02019 D49 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D50 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 D51 -1.06029 -0.00000 0.00000 0.00000 0.00000 -1.06029 D52 -2.11725 0.00000 0.00000 -0.00000 -0.00000 -2.11725 D53 1.04342 0.00000 0.00000 -0.00000 -0.00000 1.04342 D54 1.00219 -0.00000 0.00000 -0.00000 -0.00000 1.00218 D55 3.09864 -0.00000 0.00000 -0.00000 -0.00000 3.09864 D56 -1.09100 -0.00000 0.00000 -0.00000 -0.00000 -1.09100 D57 -1.13588 -0.00000 0.00000 -0.00001 -0.00001 -1.13589 D58 0.96057 -0.00000 0.00000 -0.00001 -0.00001 0.96057 D59 3.05412 -0.00000 0.00000 -0.00001 -0.00001 3.05411 D60 3.08133 -0.00000 0.00000 -0.00000 -0.00000 3.08133 D61 -1.10540 -0.00000 0.00000 -0.00001 -0.00001 -1.10540 D62 0.98814 -0.00000 0.00000 -0.00000 -0.00000 0.98814 D63 2.35878 0.00000 0.00000 0.00001 0.00001 2.35880 D64 -0.80881 0.00000 0.00000 0.00001 0.00001 -0.80880 D65 -1.77704 0.00000 0.00000 0.00002 0.00002 -1.77702 D66 1.33855 0.00000 0.00000 0.00001 0.00001 1.33857 D67 0.29797 0.00000 0.00000 0.00001 0.00001 0.29798 D68 -2.86962 0.00000 0.00000 0.00001 0.00001 -2.86961 D69 -0.01263 -0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10205 0.00000 0.00000 0.00000 0.00000 3.10206 D72 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D73 2.87205 0.00000 0.00000 0.00003 0.00003 2.87208 D74 -0.27222 0.00000 0.00000 0.00003 0.00003 -0.27219 D75 -0.28724 0.00000 0.00000 0.00003 0.00003 -0.28721 D76 2.85168 0.00000 0.00000 0.00003 0.00003 2.85171 D77 3.12732 0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00000 0.00000 -0.03457 D79 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00000 0.00000 3.10967 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D82 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D84 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D90 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.951688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972132 6.683886 2 9 0 -2.022715 10.800294 2.799960 3 9 0 2.363349 9.401660 -0.057882 4 8 0 1.083664 8.433643 4.451397 5 7 0 1.115813 11.188026 5.100699 6 7 0 2.092489 10.915190 5.989040 7 7 0 2.736842 12.567164 4.584384 8 7 0 -0.483746 7.382300 6.488686 9 7 0 3.757618 4.217062 11.984187 10 6 0 3.038581 11.766973 5.638122 11 6 0 1.518635 12.169506 4.271780 12 6 0 -0.113282 10.433299 5.104929 13 6 0 -0.057447 9.194438 4.170706 14 6 0 -1.348437 8.333697 4.370288 15 6 0 -1.349796 7.107174 3.450946 16 6 0 -1.467940 7.888971 5.800949 17 6 0 -2.181506 7.280190 8.044545 18 6 0 -0.860945 7.037299 7.767576 19 6 0 2.977501 4.699701 11.271014 20 6 0 0.126033 6.446917 8.681544 21 6 0 -0.110930 6.377370 10.061338 22 6 0 0.818094 5.803886 10.912873 23 6 0 2.015374 5.291675 10.394973 24 6 0 2.267401 5.364826 9.019368 25 6 0 1.329221 5.937626 8.175657 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172039 9.309949 1.960954 28 6 0 1.278440 9.746374 0.649442 29 6 0 0.303692 10.525240 0.045847 30 6 0 -0.815981 10.874533 0.793109 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979987 11.816103 6.168305 33 1 0 0.898804 12.558091 3.475560 34 1 0 0.937433 8.020063 5.322184 35 1 0 -2.212723 8.960744 4.132446 36 1 0 -2.731552 7.071912 8.950872 37 1 0 -1.022463 6.791985 10.479760 38 1 0 0.628954 5.756665 11.979922 39 1 0 3.195458 4.970142 8.619782 40 1 0 1.519432 5.989375 7.109482 41 1 0 1.954071 8.706415 2.404507 42 1 0 0.422933 10.848258 -0.982152 43 1 0 -1.610941 11.481374 0.373717 44 1 0 -0.936739 11.089842 4.817262 45 1 0 -0.268735 10.108208 6.135429 46 1 0 -0.459645 6.501018 3.633317 47 1 0 -2.235865 6.493285 3.632628 48 1 0 -1.352907 7.413219 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895336 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786257 0.000000 5 N 5.428745 3.910766 5.599858 2.830063 0.000000 6 N 5.889410 5.207527 6.239343 3.088713 1.348142 7 N 7.615182 5.381392 5.631212 4.453838 2.190054 8 N 2.554263 5.259070 7.418984 2.777164 4.355301 9 N 9.345456 12.692566 13.184668 9.037284 10.146718 10 C 7.175860 5.882716 6.204443 4.042413 2.078711 11 C 6.595906 4.072119 5.207733 3.765387 1.346356 12 C 4.081866 3.015543 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840992 15 C 3.714429 3.809953 5.600356 2.946549 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248517 17 C 1.714132 6.318387 9.529201 4.990240 5.899977 18 C 2.541609 6.339326 8.787723 4.090027 5.314917 19 C 8.186566 11.574893 12.281266 8.002256 9.145328 20 C 3.981020 7.626404 9.492822 4.770564 6.023308 21 C 4.698408 8.714631 10.847443 6.093172 7.018209 22 C 6.072019 9.942517 11.648573 6.981176 7.928365 23 C 6.761972 10.214464 11.237226 6.787204 7.975306 24 C 6.292202 9.307548 9.934873 5.628963 7.112791 25 C 4.977262 7.986184 8.992226 4.490045 6.088318 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585367 4.078370 1.340210 4.026917 4.681719 29 C 7.825731 3.615655 2.348484 4.938827 5.162398 30 C 6.908513 2.342898 3.605784 4.790582 4.731325 31 C 5.588277 1.354314 4.064524 3.680152 3.700757 32 H 7.951311 6.957733 6.870841 4.772577 3.120538 33 H 6.798878 3.475854 4.959150 4.242346 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180702 35 H 2.836822 2.279379 6.220426 3.353466 4.120370 36 H 2.449981 7.227517 10.608648 6.054375 6.824108 37 H 4.422723 8.720457 11.371721 6.593327 7.268542 38 H 6.770981 10.804686 12.696568 8.003227 8.778407 39 H 7.117954 9.751427 9.779193 5.816437 7.441166 40 H 4.918270 7.366392 7.982919 3.637272 5.587852 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131607 43 H 7.345507 2.553446 4.506269 5.759951 5.464943 44 H 4.159715 2.309261 6.124342 3.357273 2.074355 45 H 3.480446 3.831551 6.766401 2.732969 2.038050 46 H 4.210511 4.649887 5.477953 2.605014 5.157841 47 H 3.467479 4.391935 6.575050 3.931240 5.952274 48 H 4.608107 3.475538 4.880063 3.343435 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400903 6.393853 0.000000 9 N 9.142175 11.203716 7.629445 0.000000 10 C 1.320518 1.357098 5.688198 9.888918 0.000000 11 C 2.202635 1.319046 5.642831 11.302019 2.083065 12 C 2.424726 3.598270 3.370553 10.047371 3.463701 13 C 3.299932 4.399370 2.972979 10.018955 4.284465 14 C 4.596133 5.887069 2.477995 10.049375 5.713205 15 C 5.726450 6.913521 3.170741 10.356381 6.764268 16 C 4.676542 6.406693 1.303203 8.889421 5.947617 17 C 5.975396 8.007181 2.305106 7.757366 7.291872 18 C 5.188835 7.325038 1.377267 6.860369 6.489275 19 C 8.204560 10.327918 6.484383 1.161955 9.037673 20 C 5.575123 7.814119 2.460772 5.391485 6.785894 21 C 6.483092 8.741875 3.729976 4.830108 7.650626 22 C 7.210662 9.459032 4.874382 3.508066 8.265105 23 C 7.144376 9.338961 5.086785 2.591488 8.099634 24 C 6.326138 8.471312 4.247748 3.511162 7.281142 25 C 5.489993 7.670033 2.867020 4.833462 6.583486 26 C 4.052587 4.377413 4.430648 11.359814 4.677866 27 C 4.432776 4.465472 5.192091 11.536373 4.800262 28 C 5.526311 5.056437 6.541476 12.852861 5.662848 29 C 6.218794 5.539675 7.211679 13.937241 6.347839 30 C 5.954708 5.464551 6.689221 13.801448 6.255258 31 C 4.940249 4.905897 5.362567 12.578082 5.471476 32 H 2.099149 2.149025 6.299695 9.571800 1.081551 33 H 3.231344 2.146615 6.146477 12.253257 3.143435 34 H 3.187571 4.945537 1.946078 8.173038 4.307432 35 H 5.079533 6.140741 3.321553 10.945196 6.141513 36 H 6.842121 8.897603 3.348333 7.711063 8.143239 37 H 6.846190 9.068656 4.070302 5.634066 8.042639 38 H 8.040086 10.272295 5.833906 3.486967 9.063582 39 H 6.594008 8.614493 4.888416 3.493189 7.423733 40 H 5.084038 7.150210 2.517607 5.649187 6.152508 41 H 4.212686 4.502219 4.937282 10.732071 4.582516 42 H 7.168641 6.268584 8.285431 14.940510 7.177304 43 H 6.750393 6.149136 7.447538 14.710359 7.029480 44 H 3.252659 3.966347 4.092033 10.983484 4.115275 45 H 2.499606 4.181590 2.757099 9.226326 3.733250 46 H 5.616737 6.922440 2.988373 9.630098 6.632278 47 H 6.621221 7.907316 3.466603 10.528607 7.723573 48 H 6.082934 6.931984 4.178298 11.320468 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965325 2.520204 1.502949 2.479451 17 C 7.199320 4.781317 4.814831 3.912039 4.671490 18 C 6.650003 4.379670 4.270401 3.668769 4.344785 19 C 10.339998 8.969264 8.934648 8.918502 9.256073 20 C 7.357540 5.361035 5.284902 4.931626 5.474775 21 C 8.350049 6.404418 6.529799 6.143834 6.764960 22 C 9.225833 7.485395 7.597317 7.341609 7.879001 23 C 9.221974 7.678023 7.633455 7.540952 7.927163 24 C 8.330901 6.832270 6.601543 6.595637 6.864926 25 C 7.356118 5.632164 5.345026 5.233722 5.555886 26 C 3.298954 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531400 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660625 29 C 4.694487 5.077069 4.349244 5.121834 5.100186 30 C 4.385035 4.390930 3.847890 4.419906 4.641342 31 C 3.694949 3.108595 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211948 6.614538 7.613451 33 H 1.081274 2.862499 3.565362 4.867867 5.896550 34 H 4.319609 2.641006 1.922197 2.495932 3.092946 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120558 5.739821 5.874176 4.948420 5.670950 37 H 8.597321 6.555501 6.819618 6.309420 7.043487 38 H 10.066356 8.347895 8.559981 8.273917 8.859049 39 H 8.575996 7.290270 6.944087 7.072389 7.207157 40 H 6.800483 5.141250 4.625513 4.606919 4.781927 41 H 3.958448 3.814231 2.720998 3.861317 3.816824 42 H 5.527211 6.124726 5.433032 6.173280 6.065529 43 H 5.046054 5.072062 4.696866 5.094051 5.354546 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241456 5.756234 10.303388 6.767302 27 C 4.871779 7.237144 6.558569 10.544728 7.379526 28 C 6.126220 8.528823 7.910998 11.881645 8.759516 29 C 6.573416 8.982523 8.552615 12.926350 9.551940 30 C 5.866609 8.207757 7.960501 12.739919 9.094976 31 C 4.524248 6.845510 6.606872 11.496174 7.764935 32 H 6.725863 7.877739 6.987793 8.813954 7.070890 33 H 5.727966 7.630214 7.210913 11.262520 8.065103 34 H 2.456059 4.205525 3.190601 7.111628 3.797165 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826292 2.740802 2.728041 4.582951 2.161411 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149950 41 H 4.890214 7.137727 6.282736 9.783461 6.917243 42 H 7.638275 10.049650 9.629616 13.945273 10.622946 43 H 6.510043 8.764536 8.659183 13.630699 9.868274 44 H 3.390486 5.145702 5.013303 9.889696 6.133426 45 H 2.544599 3.911662 3.527761 8.134140 4.477008 46 H 2.764363 4.799046 4.188166 8.566979 5.082376 47 H 2.690588 4.481872 4.391373 9.420248 5.574250 48 H 3.434103 5.704704 5.401274 10.236049 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038605 9.082123 9.040803 7.933322 6.720642 27 C 8.709894 9.620530 9.380320 8.159965 7.072468 28 C 10.092786 11.004232 10.740706 9.499035 8.435227 29 C 10.848355 11.859513 11.722818 10.536134 9.391045 30 C 10.325776 11.436402 11.462141 10.369931 9.136573 31 C 8.970669 10.104617 10.190677 9.150103 7.885566 32 H 7.840352 8.285846 8.018265 7.258132 6.753704 33 H 9.088088 10.046861 10.095830 9.184221 8.130604 34 H 5.124167 6.015105 5.859970 4.742180 3.554202 35 H 6.800229 8.070055 8.399887 7.542158 6.167022 36 H 2.929707 4.249391 5.271430 5.282837 4.286892 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265334 9.061314 8.689750 7.417599 6.431392 42 H 11.926128 12.926464 12.761287 11.554242 10.430778 43 H 11.052190 12.215068 12.324289 11.278341 10.012391 44 H 7.098570 8.256951 8.569981 7.791022 6.554291 45 H 5.418194 6.521684 6.823479 6.103177 4.910169 46 H 6.438660 7.423647 7.301248 6.143066 4.914296 47 H 6.771787 7.924891 8.077512 7.111245 5.801526 48 H 7.828307 8.929712 8.929467 7.816224 6.535089 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654297 5.645102 6.483824 7.257132 7.265025 33 H 3.118533 3.594317 4.004600 4.031076 3.601444 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047800 4.094466 36 H 7.295129 8.312989 9.599298 10.021859 9.202089 37 H 8.338141 9.150193 10.519397 11.160754 10.513850 38 H 10.060635 10.644270 12.029936 12.855631 12.386492 39 H 8.159271 8.201716 9.487553 10.617617 10.592936 40 H 5.900329 6.136304 7.476980 8.482160 8.319585 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907407 4.962242 4.031717 45 H 3.458956 4.487682 5.711456 6.130628 5.424677 46 H 3.320376 3.653667 4.738859 5.444905 5.226987 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929215 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514547 0.000000 33 H 3.113093 4.158739 0.000000 34 H 4.433457 4.937912 4.899511 0.000000 35 H 2.823115 7.116702 4.801459 3.496261 0.000000 36 H 7.842289 8.677257 8.559012 5.246697 5.201356 37 H 9.136172 8.297886 9.273514 5.652430 6.812388 38 H 11.039090 9.039972 10.892950 7.038722 8.940029 39 H 9.449520 7.313850 9.450640 5.027410 8.081430 40 H 7.127290 6.394599 7.532502 2.767102 5.623233 41 H 3.368335 5.285894 4.134750 3.165039 4.518034 42 H 3.389608 8.044774 4.798040 6.928784 6.055453 43 H 2.134963 8.059018 4.132744 6.554556 4.565497 44 H 2.791906 5.150434 2.706499 3.631943 2.574911 45 H 4.098061 4.579261 3.799997 2.544909 3.017897 46 H 4.248060 7.374729 6.209541 2.666758 3.061480 47 H 4.429976 8.567314 6.828813 3.905826 2.517678 48 H 3.069203 7.874700 5.717748 3.760577 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310161 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297341 4.956762 4.300709 0.000000 40 H 4.757465 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816718 10.106707 7.357338 5.450505 42 H 11.084969 12.244099 13.927747 11.594666 9.501873 43 H 9.709105 11.156558 13.133675 11.554012 9.237522 44 H 6.037537 7.109347 9.066304 8.305717 6.107521 45 H 4.817809 5.517124 7.341653 6.676254 4.594683 46 H 5.810669 6.875697 8.450143 6.369317 4.032648 47 H 5.372544 6.960228 8.855908 7.529339 5.142441 48 H 6.701202 8.108443 9.920198 8.081970 5.695519 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961566 4.511423 0.000000 45 H 4.563516 7.189301 6.073255 1.774091 0.000000 46 H 3.492818 6.401562 6.062542 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921323 4.816771 48 H 3.550840 5.138575 4.553023 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436428182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2870 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2451 1409. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000062 -0.000001131 -0.000000887 2 9 -0.000000024 -0.000000347 -0.000000286 3 9 0.000001085 0.000001372 0.000000562 4 8 0.000000260 0.000000356 0.000000068 5 7 -0.000000664 0.000000456 0.000000236 6 7 -0.000000712 0.000000271 0.000001007 7 7 -0.000001145 0.000000704 0.000000929 8 7 0.000000129 -0.000000437 -0.000000267 9 7 -0.000000206 0.000000133 0.000000188 10 6 -0.000001115 0.000000873 0.000001093 11 6 -0.000000717 0.000000721 0.000000941 12 6 -0.000000616 -0.000000268 0.000000154 13 6 0.000000136 0.000000186 -0.000000025 14 6 0.000000253 -0.000000470 -0.000000384 15 6 0.000000941 -0.000000173 -0.000000586 16 6 0.000000024 -0.000000491 -0.000000616 17 6 -0.000000222 -0.000001109 -0.000000794 18 6 -0.000000084 -0.000000709 -0.000000394 19 6 -0.000000086 -0.000000219 0.000000300 20 6 -0.000000103 -0.000000525 -0.000000345 21 6 -0.000000487 -0.000000706 -0.000000569 22 6 -0.000000508 -0.000000590 -0.000000177 23 6 -0.000000279 -0.000000098 -0.000000183 24 6 0.000000100 0.000000091 -0.000000181 25 6 0.000000052 -0.000000093 -0.000000081 26 6 0.000000329 0.000000292 0.000000123 27 6 0.000000606 0.000000749 0.000000276 28 6 0.000000686 0.000000957 0.000000500 29 6 0.000000673 0.000000765 0.000000254 30 6 0.000000409 0.000000306 0.000000044 31 6 0.000000171 0.000000118 0.000000044 32 1 -0.000001149 0.000000976 0.000001315 33 1 -0.000000709 0.000000400 0.000000777 34 1 0.000000154 0.000000190 0.000000104 35 1 0.000000182 -0.000000583 -0.000000541 36 1 -0.000000360 -0.000001422 -0.000000918 37 1 -0.000000648 -0.000001074 -0.000000546 38 1 -0.000000674 -0.000000811 -0.000000259 39 1 0.000000333 0.000000360 0.000000191 40 1 0.000000351 0.000000100 -0.000000082 41 1 0.000000669 0.000000911 0.000000397 42 1 0.000000810 0.000000929 0.000000354 43 1 0.000000313 0.000000129 -0.000000043 44 1 -0.000000581 -0.000000280 0.000000067 45 1 -0.000000607 -0.000000235 0.000000150 46 1 0.000001023 0.000000012 -0.000000476 47 1 0.000001025 -0.000000513 -0.000000890 48 1 0.000001046 -0.000000069 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001422 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 0.000000312 RMS 0.000000058 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= 4.50D-11 DEPred=-9.95D-12 R=-4.52D+00 Trust test=-4.52D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.17943518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07679 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11796 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 0.00001 0.00001 -3.11004 D5 1.22780 -0.00000 0.00000 0.00001 0.00001 1.22780 D6 -0.88148 0.00000 0.00000 0.00001 0.00001 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00001 0.00001 -2.97791 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 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0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.873025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961281 7.972156 6.683891 2 9 0 -2.022721 10.800274 2.799954 3 9 0 2.363374 9.401691 -0.057867 4 8 0 1.083674 8.433650 4.451402 5 7 0 1.115790 11.188043 5.100697 6 7 0 2.092479 10.915216 5.989026 7 7 0 2.736789 12.567214 4.584379 8 7 0 -0.483740 7.382283 6.488681 9 7 0 3.757598 4.217012 11.984182 10 6 0 3.038552 11.767020 5.638108 11 6 0 1.518585 12.169539 4.271784 12 6 0 -0.113293 10.433296 5.104932 13 6 0 -0.057443 9.194436 4.170708 14 6 0 -1.348426 8.333683 4.370283 15 6 0 -1.349765 7.107157 3.450945 16 6 0 -1.467932 7.888963 5.800945 17 6 0 -2.181492 7.280214 8.044552 18 6 0 -0.860937 7.037301 7.767576 19 6 0 2.977483 4.699659 11.271011 20 6 0 0.126036 6.446910 8.681543 21 6 0 -0.110888 6.377448 10.061348 22 6 0 0.818130 5.803953 10.912882 23 6 0 2.015363 5.291645 10.394970 24 6 0 2.267352 5.364713 9.019354 25 6 0 1.329179 5.937525 8.175643 26 6 0 0.054300 9.652227 2.721914 27 6 0 1.172054 9.309964 1.960963 28 6 0 1.278457 9.746392 0.649453 29 6 0 0.303704 10.525249 0.045853 30 6 0 -0.815976 10.874529 0.793109 31 6 0 -0.919920 10.436963 2.102815 32 1 0 3.979962 11.816162 6.168281 33 1 0 0.898740 12.558119 3.475574 34 1 0 0.937442 8.020063 5.322185 35 1 0 -2.212717 8.960719 4.132433 36 1 0 -2.731535 7.071947 8.950884 37 1 0 -1.022383 6.792142 10.479776 38 1 0 0.629021 5.756798 11.979940 39 1 0 3.195374 4.969954 8.619759 40 1 0 1.519358 5.989212 7.109459 41 1 0 1.954090 8.706437 2.404519 42 1 0 0.422947 10.848270 -0.982145 43 1 0 -1.610940 11.481361 0.373714 44 1 0 -0.936761 11.089826 4.817268 45 1 0 -0.268737 10.108202 6.135433 46 1 0 -0.459612 6.501008 3.633327 47 1 0 -2.235832 6.493263 3.632618 48 1 0 -1.352865 7.413200 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895316 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643128 4.240033 4.786256 0.000000 5 N 5.428714 3.910758 5.599848 2.830070 0.000000 6 N 5.889392 5.207520 6.239316 3.088713 1.348142 7 N 7.615150 5.381373 5.631201 4.453855 2.190053 8 N 2.554264 5.259071 7.418986 2.777168 4.355319 9 N 9.345454 12.692575 13.184676 9.037293 10.146762 10 C 7.175838 5.882703 6.204415 4.042422 2.078711 11 C 6.595869 4.072102 5.207737 3.765405 1.346356 12 C 4.081832 3.015545 5.818297 2.420415 1.442326 13 C 4.030178 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875935 2.435505 3.840994 15 C 3.714450 3.809957 5.600362 2.946544 5.045222 16 C 1.736837 4.217757 7.161909 2.937455 4.248517 17 C 1.714133 6.318373 9.529200 4.990235 5.899956 18 C 2.541608 6.339320 8.787723 4.090026 5.314918 19 C 8.186563 11.574902 12.281275 8.002266 9.145371 20 C 3.981019 7.626404 9.492824 4.770566 6.023323 21 C 4.698409 8.714605 10.847420 6.093147 7.018164 22 C 6.072019 9.942498 11.648555 6.981157 7.928338 23 C 6.761969 10.214469 11.237232 6.787211 7.975341 24 C 6.292197 9.307577 9.934905 5.629001 7.112886 25 C 4.977257 7.986213 8.992257 4.490087 6.088413 26 C 5.254866 2.374472 3.622399 2.352800 3.023921 27 C 6.417183 3.623743 2.345918 2.641595 3.658999 28 C 7.585363 4.078369 1.340210 4.026916 4.681708 29 C 7.825724 3.615655 2.348484 4.938826 5.162386 30 C 6.908502 2.342898 3.605784 4.790581 4.731313 31 C 5.588263 1.354314 4.064524 3.680151 3.700747 32 H 7.951295 6.957719 6.870804 4.772583 3.120538 33 H 6.798832 3.475833 4.959173 4.242368 2.136643 34 H 4.129961 4.780563 5.734731 0.975039 3.180717 35 H 2.836819 2.279378 6.220424 3.353466 4.120372 36 H 2.449983 7.227502 10.608647 6.054369 6.824082 37 H 4.422726 8.720405 11.371676 6.593278 7.268440 38 H 6.770983 10.804653 12.696536 8.003195 8.778346 39 H 7.117948 9.751475 9.779249 5.816499 7.441310 40 H 4.918262 7.366443 7.982978 3.637357 5.588009 41 H 6.558435 4.511712 2.591184 2.240931 3.759055 42 H 8.859635 4.504206 2.590779 5.982507 6.131594 43 H 7.345494 2.553445 4.506269 5.759951 5.464930 44 H 4.159666 2.309265 6.124348 3.357273 2.074354 45 H 3.480416 3.831559 6.766397 2.732965 2.038050 46 H 4.210529 4.649894 5.477968 2.605011 5.157845 47 H 3.467515 4.391935 6.575054 3.931238 5.952275 48 H 4.608128 3.475546 4.880062 3.343424 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400930 6.393879 0.000000 9 N 9.142234 11.203794 7.629444 0.000000 10 C 1.320517 1.357098 5.688228 9.888999 0.000000 11 C 2.202635 1.319045 5.642850 11.302077 2.083065 12 C 2.424727 3.598270 3.370559 10.047390 3.463701 13 C 3.299929 4.399373 2.972983 10.018965 4.284464 14 C 4.596137 5.887071 2.477994 10.049374 5.713209 15 C 5.726449 6.913524 3.170730 10.356361 6.764268 16 C 4.676550 6.406696 1.303203 8.889420 5.947625 17 C 5.975388 8.007162 2.305106 7.757363 7.291863 18 C 5.188847 7.325047 1.377267 6.860368 6.489290 19 C 8.204617 10.327991 6.484383 1.161955 9.037750 20 C 5.575151 7.814148 2.460772 5.391484 6.785928 21 C 6.483053 8.741833 3.729968 4.830109 7.650589 22 C 7.210641 9.459012 4.874377 3.508067 8.265089 23 C 7.144427 9.339021 5.086785 2.591488 8.099699 24 C 6.326259 8.471446 4.247753 3.511161 7.281285 25 C 5.490112 7.670158 2.867027 4.833461 6.583620 26 C 4.052572 4.377405 4.430650 11.359822 4.677852 27 C 4.432755 4.465466 5.192094 11.536382 4.800243 28 C 5.526285 5.056423 6.541478 12.852870 5.662822 29 C 6.218770 5.539652 7.211680 13.937250 6.347811 30 C 5.954689 5.464527 6.689222 13.801457 6.255233 31 C 4.940234 4.905879 5.362569 12.578091 5.471457 32 H 2.099149 2.149024 6.299729 9.571897 1.081551 33 H 3.231344 2.146615 6.146491 12.253307 3.143435 34 H 3.187586 4.945563 1.946082 8.173046 4.307454 35 H 5.079539 6.140738 3.321555 10.945198 6.141515 36 H 6.842107 8.897578 3.348333 7.711056 8.143224 37 H 6.846089 9.068546 4.070288 5.634070 8.042534 38 H 8.040027 10.272233 5.833898 3.486968 9.063522 39 H 6.594185 8.614694 4.888425 3.493187 7.423944 40 H 5.084226 7.150404 2.517621 5.649188 6.152714 41 H 4.212666 4.502222 4.937285 10.732079 4.582502 42 H 7.168616 6.268559 8.285432 14.940519 7.177272 43 H 6.750376 6.149108 7.447540 14.710368 7.029454 44 H 3.252661 3.966344 4.092031 10.983497 4.115274 45 H 2.499609 4.181589 2.757109 9.226340 3.733251 46 H 5.616736 6.922452 2.988356 9.630071 6.632283 47 H 6.621224 7.907319 3.466594 10.528586 7.723576 48 H 6.082924 6.931979 4.178286 11.320446 6.979492 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368281 1.552632 0.000000 14 C 4.789911 2.544334 1.564406 0.000000 15 C 5.876131 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965318 2.520201 1.502948 2.479452 17 C 7.199295 4.781290 4.814821 3.912039 4.671503 18 C 6.650004 4.379660 4.270398 3.668767 4.344783 19 C 10.340051 8.969281 8.934657 8.918501 9.256055 20 C 7.357558 5.361035 5.284903 4.931624 5.474767 21 C 8.350003 6.404371 6.529772 6.143824 6.764962 22 C 9.225807 7.485362 7.597297 7.341601 7.878998 23 C 9.222018 7.678036 7.633462 7.540950 7.927146 24 C 8.331010 6.832327 6.601577 6.595642 6.864898 25 C 7.356221 5.632224 5.345063 5.233728 5.555857 26 C 3.298953 2.513350 1.523503 2.534426 2.996708 27 C 3.692851 3.577503 2.531399 3.620879 3.664966 28 C 4.364698 4.718061 3.806379 4.768736 4.660630 29 C 4.694478 5.077069 4.349244 5.121835 5.100193 30 C 4.385021 4.390930 3.847890 4.419906 4.641348 31 C 3.694936 3.108596 2.562015 3.122309 3.617987 32 H 3.127292 4.449468 5.211946 6.614543 7.613451 33 H 1.081274 2.862498 3.565370 4.867866 5.896556 34 H 4.319632 2.641010 1.922198 2.495930 3.092935 35 H 4.923267 2.742593 2.168247 1.093959 2.155181 36 H 8.120526 5.739791 5.874165 4.948422 5.670966 37 H 8.597214 6.555409 6.819565 6.309402 7.043499 38 H 10.066292 8.347838 8.559947 8.273906 8.859053 39 H 8.576160 7.290362 6.944143 7.072399 7.207119 40 H 6.800650 5.141358 4.625584 4.606931 4.781882 41 H 3.958461 3.814229 2.720999 3.861319 3.816826 42 H 5.527201 6.124726 5.433032 6.173281 6.065535 43 H 5.046035 5.072063 4.696866 5.094051 5.354552 44 H 2.737163 1.091734 2.187177 2.822337 4.230728 45 H 3.304061 1.091687 2.177099 2.725877 4.169097 46 H 6.037643 4.212890 2.775802 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824817 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609412 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719881 3.028177 2.501873 3.717028 1.401720 22 C 5.975387 4.405043 3.772713 2.451638 2.423069 23 C 6.323327 5.205042 4.268912 1.429535 2.800004 24 C 5.539164 4.940810 3.761740 2.452864 2.422912 25 C 4.155855 3.760959 2.484478 3.718941 1.401057 26 C 3.860922 6.241448 5.756231 10.303396 6.767302 27 C 4.871780 7.237141 6.558567 10.544737 7.379528 28 C 6.126220 8.528820 7.910996 11.881654 8.759517 29 C 6.573415 8.982518 8.552613 12.926359 9.551940 30 C 5.866606 8.207749 7.960498 12.739928 9.094976 31 C 4.524245 6.845499 6.606868 11.496183 7.764935 32 H 6.725874 7.877737 6.987815 8.814047 7.070933 33 H 5.727959 7.630181 7.210907 11.262566 8.065114 34 H 2.456058 4.205521 3.190600 7.111637 3.797167 35 H 2.118325 4.257904 4.329101 9.800720 5.699422 36 H 3.490891 1.080445 2.213719 6.603304 2.937504 37 H 4.826281 2.740815 2.728038 4.582953 2.161409 38 H 6.864642 5.070214 4.647975 2.671216 3.407150 39 H 6.181645 5.880378 4.631824 2.673887 3.406765 40 H 3.774277 4.029563 2.682799 4.594299 2.149949 41 H 4.890216 7.137726 6.282737 9.783470 6.917245 42 H 7.638275 10.049646 9.629614 13.945282 10.622947 43 H 6.510040 8.764526 8.659179 13.630708 9.868273 44 H 3.390470 5.145664 5.013285 9.889708 6.133419 45 H 2.544598 3.911635 3.527751 8.134153 4.477006 46 H 2.764362 4.799055 4.188160 8.566953 5.082361 47 H 2.690593 4.481897 4.391377 9.420229 5.574246 48 H 3.434104 5.704716 5.401271 10.236029 6.523399 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787008 2.424588 1.400414 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038579 9.082104 9.040809 7.933355 6.720676 27 C 8.709870 9.620511 9.380327 8.159998 7.072502 28 C 10.092762 11.004214 10.740713 9.499067 8.435258 29 C 10.848331 11.859494 11.722824 10.536164 9.391076 30 C 10.325751 11.436383 11.462146 10.369960 9.136602 31 C 8.970643 10.104598 10.190683 9.150133 7.885596 32 H 7.840321 8.285836 8.018345 7.258295 6.753853 33 H 9.088039 10.046831 10.095867 9.184318 8.130695 34 H 5.124143 6.015088 5.859977 4.742215 3.554243 35 H 6.800221 8.070050 8.399889 7.542166 6.167031 36 H 2.929718 4.249396 5.271422 5.282822 4.286876 37 H 1.085300 2.133445 3.389186 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148515 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265311 9.061296 8.689757 7.417634 6.431428 42 H 11.926104 12.926445 12.761293 11.554272 10.430808 43 H 11.052165 12.215049 12.324295 11.278370 10.012419 44 H 7.098517 8.256913 8.569988 7.791071 6.554340 45 H 5.418141 6.521646 6.823488 6.103232 4.910228 46 H 6.438658 7.423640 7.301224 6.143027 4.914257 47 H 6.771807 7.924903 8.077496 7.111203 5.801485 48 H 7.828306 8.929706 8.929449 7.816196 6.535063 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654280 5.645078 6.483791 7.257097 7.264997 33 H 3.118541 3.594337 4.004617 4.031082 3.601437 34 H 3.194574 3.607866 4.993088 5.875139 5.633380 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295120 8.312985 9.599295 10.021854 9.202080 37 H 8.338090 9.150145 10.519349 11.160705 10.513800 38 H 10.060602 10.644237 12.029903 12.855598 12.386459 39 H 8.159326 8.201773 9.487608 10.617670 10.592987 40 H 5.900392 6.136370 7.477040 8.482216 8.319639 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084131 2.164983 43 H 3.410690 3.870321 3.381533 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962248 4.031724 45 H 3.458956 4.487679 5.711453 6.130629 5.424680 46 H 3.320385 3.653679 4.738873 5.444919 5.226999 47 H 4.006636 4.726724 5.642017 5.964146 5.410572 48 H 2.663787 3.188630 3.929215 4.240289 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.514526 0.000000 33 H 3.113085 4.158738 0.000000 34 H 4.433457 4.937932 4.899533 0.000000 35 H 2.823113 7.116706 4.801449 3.496261 0.000000 36 H 7.842278 8.677249 8.558972 5.246691 5.201356 37 H 9.136120 8.297784 9.273405 5.652384 6.812370 38 H 11.039056 9.039915 10.892886 7.038693 8.940020 39 H 9.449571 7.314088 9.450789 5.027466 8.081444 40 H 7.127346 6.394821 7.532651 2.767189 5.623249 41 H 3.368335 5.285873 4.134777 3.165037 4.518034 42 H 3.389609 8.044736 4.798044 6.928783 6.055451 43 H 2.134963 8.058989 4.132728 6.554556 4.565495 44 H 2.791911 5.150434 2.706491 3.631944 2.574909 45 H 4.098065 4.579263 3.799993 2.544910 3.017911 46 H 4.248070 7.374732 6.209558 2.666745 3.061481 47 H 4.429977 8.567318 6.828813 3.905819 2.517675 48 H 3.069208 7.874689 5.717752 3.760563 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.310195 0.000000 38 H 4.711489 2.459586 0.000000 39 H 6.297321 4.956762 4.300710 0.000000 40 H 4.757441 4.296996 4.956642 2.475665 0.000000 41 H 8.214715 8.816671 10.106675 7.357398 5.450576 42 H 11.084965 12.244051 13.927713 11.594719 9.501927 43 H 9.709095 11.156508 13.133642 11.554062 9.237572 44 H 6.037495 7.109248 9.066241 8.305799 6.107612 45 H 4.817778 5.517024 7.341590 6.676341 4.594790 46 H 5.810681 6.875705 8.450143 6.369266 4.032586 47 H 5.372574 6.960270 8.855933 7.529279 5.142368 48 H 6.701218 8.108449 9.920198 8.081934 5.695480 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961573 4.511430 0.000000 45 H 4.563511 7.189301 6.073260 1.774091 0.000000 46 H 3.492828 6.401577 6.062554 4.763049 4.394180 47 H 4.895081 6.879770 5.990999 4.921318 4.816776 48 H 3.550835 5.138580 4.553031 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312748 0.0724248 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433789660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000030 0.000018 -0.000025 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2412 2236. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000207 -0.000001200 -0.000000782 2 9 -0.000000097 -0.000000288 -0.000000166 3 9 0.000000950 0.000001392 0.000000657 4 8 0.000000276 0.000000413 0.000000313 5 7 -0.000000820 0.000000014 0.000000993 6 7 -0.000001048 0.000000710 0.000000471 7 7 -0.000000822 0.000001023 0.000001455 8 7 0.000000091 -0.000000339 -0.000000439 9 7 -0.000000322 0.000000042 0.000000217 10 6 -0.000000773 0.000000692 0.000000988 11 6 -0.000000906 0.000000255 0.000000552 12 6 -0.000000315 0.000000219 0.000000151 13 6 0.000000034 -0.000000247 0.000000028 14 6 0.000000422 -0.000000168 -0.000000478 15 6 0.000000752 -0.000000272 -0.000000629 16 6 0.000000196 -0.000000685 -0.000000381 17 6 -0.000000220 -0.000001115 -0.000000742 18 6 -0.000000119 -0.000000675 -0.000000549 19 6 -0.000000182 0.000000169 -0.000000070 20 6 -0.000000183 -0.000000489 -0.000000410 21 6 -0.000000387 -0.000000869 -0.000000252 22 6 -0.000000587 -0.000000594 -0.000000312 23 6 -0.000000138 -0.000000314 0.000000027 24 6 0.000000150 0.000000059 0.000000107 25 6 0.000000166 -0.000000007 -0.000000180 26 6 0.000000265 0.000000328 0.000000005 27 6 0.000000553 0.000000735 0.000000357 28 6 0.000000876 0.000000972 0.000000204 29 6 0.000000677 0.000000720 0.000000319 30 6 0.000000358 0.000000328 0.000000096 31 6 0.000000270 0.000000069 -0.000000163 32 1 -0.000001148 0.000000990 0.000001330 33 1 -0.000000773 0.000000508 0.000000617 34 1 0.000000217 0.000000201 0.000000039 35 1 0.000000213 -0.000000535 -0.000000523 36 1 -0.000000437 -0.000001356 -0.000000947 37 1 -0.000000649 -0.000001173 -0.000000557 38 1 -0.000000714 -0.000000855 -0.000000357 39 1 0.000000333 0.000000444 0.000000157 40 1 0.000000412 0.000000123 -0.000000053 41 1 0.000000642 0.000000913 0.000000417 42 1 0.000000826 0.000000937 0.000000334 43 1 0.000000307 0.000000142 -0.000000039 44 1 -0.000000671 -0.000000307 0.000000088 45 1 -0.000000656 -0.000000344 -0.000000012 46 1 0.000001079 0.000000024 -0.000000449 47 1 0.000001069 -0.000000506 -0.000000884 48 1 0.000001040 -0.000000084 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001455 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 0.000000341 RMS 0.000000070 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= -3.32D-11 DEPred=-3.87D-11 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.14233306D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43696 0.56304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.356630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961289 7.972142 6.683888 2 9 0 -2.022717 10.800286 2.799957 3 9 0 2.363360 9.401674 -0.057876 4 8 0 1.083668 8.433646 4.451399 5 7 0 1.115803 11.188034 5.100698 6 7 0 2.092485 10.915202 5.989034 7 7 0 2.736819 12.567186 4.584382 8 7 0 -0.483743 7.382292 6.488684 9 7 0 3.757609 4.217041 11.984185 10 6 0 3.038568 11.766993 5.638116 11 6 0 1.518613 12.169520 4.271782 12 6 0 -0.113287 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333691 4.370285 15 6 0 -1.349783 7.107167 3.450946 16 6 0 -1.467937 7.888967 5.800947 17 6 0 -2.181500 7.280200 8.044548 18 6 0 -0.860941 7.037300 7.767576 19 6 0 2.977493 4.699683 11.271013 20 6 0 0.126035 6.446914 8.681544 21 6 0 -0.110911 6.377404 10.061342 22 6 0 0.818110 5.803916 10.912877 23 6 0 2.015369 5.291662 10.394972 24 6 0 2.267380 5.364776 9.019362 25 6 0 1.329202 5.937581 8.175651 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172045 9.309956 1.960958 28 6 0 1.278448 9.746382 0.649447 29 6 0 0.303697 10.525244 0.045849 30 6 0 -0.815979 10.874532 0.793109 31 6 0 -0.919921 10.436968 2.102815 32 1 0 3.979976 11.816128 6.168295 33 1 0 0.898776 12.558103 3.475567 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960733 4.132440 36 1 0 -2.731545 7.071927 8.950877 37 1 0 -1.022427 6.792054 10.479767 38 1 0 0.628984 5.756725 11.979930 39 1 0 3.195421 4.970059 8.619772 40 1 0 1.519399 5.989303 7.109472 41 1 0 1.954079 8.706425 2.404512 42 1 0 0.422940 10.848264 -0.982149 43 1 0 -1.610940 11.481369 0.373715 44 1 0 -0.936749 11.089835 4.817265 45 1 0 -0.268736 10.108205 6.135431 46 1 0 -0.459630 6.501014 3.633321 47 1 0 -2.235851 6.493275 3.632624 48 1 0 -1.352890 7.413211 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895327 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786256 0.000000 5 N 5.428731 3.910763 5.599854 2.830066 0.000000 6 N 5.889402 5.207524 6.239332 3.088713 1.348142 7 N 7.615168 5.381384 5.631207 4.453845 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355309 9 N 9.345455 12.692570 13.184672 9.037288 10.146737 10 C 7.175850 5.882711 6.204431 4.042417 2.078711 11 C 6.595890 4.072112 5.207735 3.765395 1.346356 12 C 4.081851 3.015544 5.818298 2.420415 1.442326 13 C 4.030185 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714438 3.809955 5.600359 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318381 9.529201 4.990238 5.899967 18 C 2.541608 6.339324 8.787723 4.090027 5.314917 19 C 8.186565 11.574897 12.281270 8.002261 9.145347 20 C 3.981020 7.626404 9.492823 4.770565 6.023314 21 C 4.698409 8.714620 10.847433 6.093161 7.018189 22 C 6.072019 9.942509 11.648565 6.981167 7.928352 23 C 6.761971 10.214466 11.237229 6.787207 7.975321 24 C 6.292200 9.307561 9.934888 5.628980 7.112832 25 C 4.977260 7.986197 8.992240 4.490064 6.088360 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681715 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908509 2.342898 3.605784 4.790581 4.731320 31 C 5.588271 1.354314 4.064524 3.680152 3.700753 32 H 7.951304 6.957727 6.870825 4.772580 3.120538 33 H 6.798858 3.475845 4.959160 4.242356 2.136643 34 H 4.129964 4.780563 5.734732 0.975039 3.180709 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227511 10.608648 6.054373 6.824097 37 H 4.422724 8.720434 11.371701 6.593305 7.268497 38 H 6.770982 10.804672 12.696554 8.003213 8.778379 39 H 7.117951 9.751449 9.779218 5.816465 7.441230 40 H 4.918266 7.366415 7.982946 3.637310 5.587921 41 H 6.558436 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131601 43 H 7.345501 2.553446 4.506269 5.759951 5.464937 44 H 4.159693 2.309263 6.124345 3.357273 2.074354 45 H 3.480433 3.831555 6.766400 2.732967 2.038050 46 H 4.210519 4.649890 5.477959 2.605013 5.157842 47 H 3.467494 4.391936 6.575052 3.931239 5.952275 48 H 4.608116 3.475542 4.880064 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400914 6.393864 0.000000 9 N 9.142201 11.203750 7.629445 0.000000 10 C 1.320518 1.357098 5.688211 9.888953 0.000000 11 C 2.202635 1.319046 5.642839 11.302044 2.083065 12 C 2.424727 3.598270 3.370556 10.047380 3.463701 13 C 3.299931 4.399372 2.972981 10.018960 4.284464 14 C 4.596135 5.887070 2.477995 10.049375 5.713207 15 C 5.726450 6.913523 3.170737 10.356373 6.764268 16 C 4.676545 6.406694 1.303203 8.889421 5.947620 17 C 5.975392 8.007173 2.305106 7.757365 7.291868 18 C 5.188840 7.325042 1.377267 6.860369 6.489282 19 C 8.204584 10.327950 6.484383 1.161955 9.037706 20 C 5.575135 7.814131 2.460772 5.391485 6.785908 21 C 6.483074 8.741856 3.729972 4.830108 7.650609 22 C 7.210652 9.459022 4.874380 3.508066 8.265097 23 C 7.144398 9.338987 5.086785 2.591488 8.099662 24 C 6.326191 8.471370 4.247750 3.511162 7.281205 25 C 5.490045 7.670088 2.867023 4.833462 6.583545 26 C 4.052581 4.377410 4.430649 11.359818 4.677860 27 C 4.432767 4.465470 5.192092 11.536378 4.800254 28 C 5.526300 5.056431 6.541477 12.852866 5.662837 29 C 6.218784 5.539665 7.211680 13.937245 6.347827 30 C 5.954700 5.464540 6.689222 13.801452 6.255247 31 C 4.940243 4.905890 5.362568 12.578086 5.471468 32 H 2.099149 2.149024 6.299710 9.571842 1.081551 33 H 3.231344 2.146615 6.146483 12.253279 3.143435 34 H 3.187578 4.945548 1.946080 8.173041 4.307442 35 H 5.079535 6.140740 3.321554 10.945197 6.141513 36 H 6.842115 8.897592 3.348333 7.711060 8.143232 37 H 6.846145 9.068607 4.070296 5.634068 8.042592 38 H 8.040059 10.272267 5.833903 3.486967 9.063555 39 H 6.594086 8.614581 4.888421 3.493189 7.423826 40 H 5.084121 7.150296 2.517614 5.649188 6.152599 41 H 4.212678 4.502221 4.937283 10.732075 4.582510 42 H 7.168630 6.268573 8.285431 14.940514 7.177290 43 H 6.750386 6.149124 7.447539 14.710364 7.029469 44 H 3.252660 3.966346 4.092032 10.983490 4.115275 45 H 2.499608 4.181590 2.757103 9.226332 3.733251 46 H 5.616737 6.922445 2.988366 9.630087 6.632280 47 H 6.621223 7.907317 3.466599 10.528598 7.723574 48 H 6.082930 6.931982 4.178293 11.320459 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965322 2.520203 1.502948 2.479452 17 C 7.199309 4.781305 4.814826 3.912039 4.671496 18 C 6.650004 4.379666 4.270400 3.668768 4.344784 19 C 10.340021 8.969271 8.934652 8.918502 9.256065 20 C 7.357547 5.361035 5.284903 4.931625 5.474772 21 C 8.350028 6.404397 6.529787 6.143830 6.764961 22 C 9.225821 7.485381 7.597308 7.341606 7.879000 23 C 9.221993 7.678029 7.633458 7.540951 7.927156 24 C 8.330949 6.832295 6.601558 6.595640 6.864914 25 C 7.356163 5.632190 5.345042 5.233725 5.555873 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694483 5.077069 4.349244 5.121834 5.100189 30 C 4.385029 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614540 7.613451 33 H 1.081274 2.862498 3.565365 4.867867 5.896553 34 H 4.319619 2.641008 1.922198 2.495931 3.092942 35 H 4.923269 2.742591 2.168246 1.093959 2.155181 36 H 8.120544 5.739808 5.874171 4.948421 5.670957 37 H 8.597273 6.555460 6.819595 6.309412 7.043492 38 H 10.066327 8.347869 8.559966 8.273912 8.859051 39 H 8.576068 7.290311 6.944112 7.072394 7.207140 40 H 6.800557 5.141298 4.625545 4.606925 4.781908 41 H 3.958454 3.814230 2.720998 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065532 43 H 5.046046 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717028 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718941 1.401057 26 C 3.860923 6.241453 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866608 8.207754 7.960500 12.739924 9.094976 31 C 4.524247 6.845505 6.606870 11.496179 7.764935 32 H 6.725867 7.877738 6.987803 8.813994 7.070909 33 H 5.727963 7.630200 7.210910 11.262540 8.065108 34 H 2.456058 4.205524 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603309 2.937506 37 H 4.826287 2.740808 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594299 2.149949 41 H 4.890215 7.137726 6.282737 9.783465 6.917244 42 H 7.638275 10.049649 9.629615 13.945278 10.622947 43 H 6.510042 8.764532 8.659182 13.630703 9.868274 44 H 3.390479 5.145685 5.013295 9.889701 6.133423 45 H 2.544598 3.911650 3.527757 8.134145 4.477007 46 H 2.764362 4.799051 4.188164 8.566969 5.082370 47 H 2.690590 4.481883 4.391374 9.420239 5.574248 48 H 3.434104 5.704709 5.401273 10.236041 6.523405 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038593 9.082115 9.040805 7.933337 6.720657 27 C 8.709883 9.620522 9.380323 8.159979 7.072483 28 C 10.092775 11.004224 10.740709 9.499049 8.435241 29 C 10.848344 11.859505 11.722821 10.536147 9.391059 30 C 10.325765 11.436394 11.462143 10.369944 9.136586 31 C 8.970658 10.104609 10.190680 9.150116 7.885580 32 H 7.840338 8.285841 8.018300 7.258203 6.753769 33 H 9.088066 10.046847 10.095846 9.184263 8.130644 34 H 5.124157 6.015097 5.859973 4.742196 3.554220 35 H 6.800226 8.070053 8.399888 7.542162 6.167026 36 H 2.929712 4.249394 5.271427 5.282831 4.286885 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265324 9.061306 8.689753 7.417615 6.431408 42 H 11.926118 12.926456 12.761290 11.554255 10.430792 43 H 11.052179 12.215060 12.324292 11.278354 10.012403 44 H 7.098546 8.256934 8.569984 7.791043 6.554312 45 H 5.418170 6.521667 6.823482 6.103201 4.910195 46 H 6.438660 7.423645 7.301238 6.143049 4.914279 47 H 6.771795 7.924896 8.077505 7.111226 5.801508 48 H 7.828307 8.929710 8.929460 7.816212 6.535078 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257117 7.265013 33 H 3.118536 3.594326 4.004607 4.031079 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312988 9.599297 10.021857 9.202085 37 H 8.338118 9.150172 10.519376 11.160732 10.513828 38 H 10.060621 10.644255 12.029922 12.855616 12.386478 39 H 8.159295 8.201741 9.487578 10.617641 10.592959 40 H 5.900357 6.136333 7.477007 8.482185 8.319609 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320380 3.653672 4.738864 5.444911 5.226992 47 H 4.006636 4.726723 5.642016 5.964146 5.410572 48 H 2.663787 3.188632 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937921 4.899520 0.000000 35 H 2.823114 7.116704 4.801455 3.496261 0.000000 36 H 7.842285 8.677253 8.558994 5.246694 5.201356 37 H 9.136149 8.297840 9.273466 5.652410 6.812380 38 H 11.039075 9.039946 10.892921 7.038709 8.940025 39 H 9.449543 7.313954 9.450706 5.027435 8.081436 40 H 7.127315 6.394697 7.532568 2.767140 5.623240 41 H 3.368335 5.285885 4.134761 3.165038 4.518034 42 H 3.389608 8.044758 4.798042 6.928784 6.055452 43 H 2.134963 8.059005 4.132737 6.554556 4.565496 44 H 2.791909 5.150434 2.706496 3.631944 2.574910 45 H 4.098063 4.579261 3.799995 2.544909 3.017903 46 H 4.248064 7.374730 6.209548 2.666752 3.061480 47 H 4.429977 8.567315 6.828813 3.905822 2.517677 48 H 3.069205 7.874696 5.717750 3.760572 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310176 0.000000 38 H 4.711483 2.459585 0.000000 39 H 6.297333 4.956762 4.300709 0.000000 40 H 4.757454 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816697 10.106693 7.357365 5.450537 42 H 11.084967 12.244078 13.927732 11.594690 9.501898 43 H 9.709101 11.156536 13.133660 11.554035 9.237545 44 H 6.037518 7.109303 9.066276 8.305754 6.107561 45 H 4.817795 5.517079 7.341625 6.676292 4.594730 46 H 5.810675 6.875701 8.450144 6.369295 4.032621 47 H 5.372557 6.960246 8.855919 7.529312 5.142408 48 H 6.701209 8.108446 9.920198 8.081955 5.695502 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763050 4.394181 47 H 4.895079 6.879769 5.991000 4.921321 4.816773 48 H 3.550838 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434881301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2531 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3225 432. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000114 -0.000001142 -0.000000882 2 9 -0.000000038 -0.000000335 -0.000000237 3 9 0.000001038 0.000001378 0.000000595 4 8 0.000000257 0.000000377 0.000000155 5 7 -0.000000688 0.000000433 0.000000438 6 7 -0.000000771 0.000000383 0.000000845 7 7 -0.000001186 0.000000865 0.000001015 8 7 0.000000079 -0.000000410 -0.000000288 9 7 -0.000000190 0.000000063 0.000000245 10 6 -0.000000999 0.000000713 0.000001167 11 6 -0.000000766 0.000000547 0.000000749 12 6 -0.000000549 -0.000000122 0.000000163 13 6 0.000000110 0.000000070 -0.000000002 14 6 0.000000313 -0.000000348 -0.000000408 15 6 0.000000896 -0.000000229 -0.000000607 16 6 0.000000058 -0.000000562 -0.000000551 17 6 -0.000000130 -0.000001125 -0.000000785 18 6 -0.000000081 -0.000000711 -0.000000414 19 6 -0.000000316 0.000000035 0.000000005 20 6 -0.000000121 -0.000000502 -0.000000426 21 6 -0.000000416 -0.000000774 -0.000000455 22 6 -0.000000443 -0.000000624 -0.000000245 23 6 -0.000000173 -0.000000198 -0.000000096 24 6 0.000000070 0.000000082 -0.000000008 25 6 0.000000115 -0.000000095 -0.000000050 26 6 0.000000311 0.000000303 0.000000079 27 6 0.000000571 0.000000748 0.000000318 28 6 0.000000753 0.000000959 0.000000398 29 6 0.000000673 0.000000749 0.000000274 30 6 0.000000387 0.000000312 0.000000069 31 6 0.000000214 0.000000092 -0.000000014 32 1 -0.000001118 0.000000990 0.000001334 33 1 -0.000000690 0.000000413 0.000000770 34 1 0.000000185 0.000000194 0.000000076 35 1 0.000000189 -0.000000573 -0.000000531 36 1 -0.000000402 -0.000001401 -0.000000912 37 1 -0.000000669 -0.000001102 -0.000000544 38 1 -0.000000700 -0.000000822 -0.000000323 39 1 0.000000295 0.000000410 0.000000185 40 1 0.000000370 0.000000110 -0.000000062 41 1 0.000000659 0.000000915 0.000000402 42 1 0.000000816 0.000000932 0.000000348 43 1 0.000000313 0.000000131 -0.000000040 44 1 -0.000000596 -0.000000295 0.000000073 45 1 -0.000000622 -0.000000273 0.000000075 46 1 0.000001026 0.000000024 -0.000000470 47 1 0.000001033 -0.000000512 -0.000000886 48 1 0.000001045 -0.000000074 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001401 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 0.000000138 RMS 0.000000025 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -1.73D-11 DEPred=-4.36D-11 R= 3.97D-01 Trust test= 3.97D-01 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.80856741D-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= 2.33635441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 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0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.564834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961284 7.972150 6.683890 2 9 0 -2.022718 10.800280 2.799956 3 9 0 2.363366 9.401681 -0.057872 4 8 0 1.083672 8.433649 4.451401 5 7 0 1.115797 11.188039 5.100696 6 7 0 2.092483 10.915211 5.989030 7 7 0 2.736803 12.567202 4.584380 8 7 0 -0.483741 7.382288 6.488683 9 7 0 3.757602 4.217023 11.984183 10 6 0 3.038560 11.767009 5.638111 11 6 0 1.518600 12.169530 4.271781 12 6 0 -0.113289 10.433297 5.104931 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348428 8.333687 4.370285 15 6 0 -1.349774 7.107162 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280208 8.044550 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977487 4.699669 11.271012 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110901 6.377423 10.061345 22 6 0 0.818118 5.803930 10.912879 23 6 0 2.015366 5.291653 10.394971 24 6 0 2.267367 5.364746 9.019358 25 6 0 1.329192 5.937556 8.175648 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172050 9.309959 1.960960 28 6 0 1.278452 9.746386 0.649449 29 6 0 0.303700 10.525245 0.045850 30 6 0 -0.815978 10.874529 0.793109 31 6 0 -0.919921 10.436965 2.102815 32 1 0 3.979969 11.816148 6.168288 33 1 0 0.898758 12.558111 3.475569 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960727 4.132437 36 1 0 -2.731539 7.071939 8.950881 37 1 0 -1.022408 6.792092 10.479771 38 1 0 0.629000 5.756755 11.979934 39 1 0 3.195399 4.970011 8.619766 40 1 0 1.519381 5.989262 7.109467 41 1 0 1.954085 8.706430 2.404515 42 1 0 0.422943 10.848265 -0.982148 43 1 0 -1.610941 11.481364 0.373714 44 1 0 -0.936755 11.089831 4.817266 45 1 0 -0.268735 10.108205 6.135432 46 1 0 -0.459621 6.501011 3.633325 47 1 0 -2.235841 6.493269 3.632623 48 1 0 -1.352879 7.413205 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895321 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786257 0.000000 5 N 5.428723 3.910760 5.599852 2.830068 0.000000 6 N 5.889397 5.207522 6.239325 3.088713 1.348142 7 N 7.615159 5.381378 5.631206 4.453851 2.190053 8 N 2.554263 5.259071 7.418986 2.777167 4.355315 9 N 9.345455 12.692573 13.184675 9.037291 10.146753 10 C 7.175844 5.882706 6.204425 4.042420 2.078711 11 C 6.595879 4.072106 5.207736 3.765400 1.346356 12 C 4.081842 3.015544 5.818298 2.420415 1.442326 13 C 4.030181 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714444 3.809956 5.600360 2.946546 5.045223 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318377 9.529201 4.990237 5.899962 18 C 2.541608 6.339322 8.787724 4.090027 5.314919 19 C 8.186564 11.574899 12.281273 8.002264 9.145361 20 C 3.981020 7.626404 9.492824 4.770566 6.023320 21 C 4.698409 8.714613 10.847428 6.093155 7.018180 22 C 6.072019 9.942505 11.648562 6.981163 7.928349 23 C 6.761970 10.214468 11.237231 6.787209 7.975333 24 C 6.292198 9.307568 9.934896 5.628990 7.112859 25 C 4.977259 7.986204 8.992248 4.490075 6.088386 26 C 5.254869 2.374472 3.622399 2.352800 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825726 3.615655 2.348484 4.938827 5.162390 30 C 6.908505 2.342898 3.605784 4.790581 4.731316 31 C 5.588266 1.354314 4.064524 3.680152 3.700750 32 H 7.951299 6.957723 6.870817 4.772582 3.120538 33 H 6.798845 3.475838 4.959167 4.242362 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180713 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449983 7.227506 10.608647 6.054371 6.824090 37 H 4.422725 8.720422 11.371690 6.593294 7.268474 38 H 6.770983 10.804664 12.696547 8.003206 8.778368 39 H 7.117950 9.751461 9.779233 5.816481 7.441269 40 H 4.918264 7.366427 7.982961 3.637331 5.587962 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131598 43 H 7.345497 2.553446 4.506269 5.759951 5.464933 44 H 4.159680 2.309264 6.124347 3.357273 2.074354 45 H 3.480424 3.831556 6.766399 2.732966 2.038050 46 H 4.210525 4.649891 5.477962 2.605012 5.157844 47 H 3.467504 4.391935 6.575053 3.931238 5.952275 48 H 4.608121 3.475544 4.880063 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400923 6.393872 0.000000 9 N 9.142221 11.203776 7.629444 0.000000 10 C 1.320518 1.357098 5.688221 9.888980 0.000000 11 C 2.202635 1.319045 5.642846 11.302063 2.083065 12 C 2.424727 3.598270 3.370558 10.047386 3.463701 13 C 3.299930 4.399373 2.972982 10.018963 4.284465 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913524 3.170733 10.356366 6.764269 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975391 8.007168 2.305106 7.757364 7.291866 18 C 5.188845 7.325045 1.377267 6.860368 6.489287 19 C 8.204604 10.327974 6.484383 1.161955 9.037731 20 C 5.575145 7.814141 2.460771 5.391484 6.785920 21 C 6.483068 8.741849 3.729971 4.830108 7.650604 22 C 7.210651 9.459022 4.874379 3.508066 8.265098 23 C 7.144415 9.339007 5.086785 2.591488 8.099684 24 C 6.326226 8.471409 4.247751 3.511162 7.281246 25 C 5.490078 7.670123 2.867025 4.833461 6.583582 26 C 4.052577 4.377408 4.430650 11.359821 4.677856 27 C 4.432762 4.465469 5.192093 11.536381 4.800250 28 C 5.526294 5.056429 6.541478 12.852869 5.662831 29 C 6.218778 5.539660 7.211680 13.937248 6.347820 30 C 5.954695 5.464534 6.689222 13.801455 6.255240 31 C 4.940239 4.905885 5.362568 12.578089 5.471463 32 H 2.099149 2.149025 6.299720 9.571875 1.081551 33 H 3.231344 2.146615 6.146487 12.253296 3.143435 34 H 3.187582 4.945556 1.946081 8.173044 4.307449 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842112 8.897585 3.348333 7.711058 8.143229 37 H 6.846123 9.068583 4.070292 5.634068 8.042569 38 H 8.040049 10.272256 5.833901 3.486968 9.063545 39 H 6.594134 8.614637 4.888423 3.493188 7.423884 40 H 5.084171 7.150347 2.517617 5.649188 6.152654 41 H 4.212673 4.502224 4.937284 10.732078 4.582508 42 H 7.168624 6.268567 8.285432 14.940517 7.177282 43 H 6.750381 6.149116 7.447539 14.710367 7.029461 44 H 3.252660 3.966345 4.092032 10.983495 4.115275 45 H 2.499608 4.181589 2.757106 9.226338 3.733251 46 H 5.616737 6.922449 2.988361 9.630078 6.632282 47 H 6.621224 7.907319 3.466596 10.528590 7.723576 48 H 6.082928 6.931982 4.178290 11.320452 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199303 4.781298 4.814824 3.912039 4.671499 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340039 8.969278 8.934655 8.918502 9.256059 20 C 7.357554 5.361036 5.284903 4.931625 5.474769 21 C 8.350020 6.404386 6.529781 6.143827 6.764961 22 C 9.225818 7.485374 7.597304 7.341604 7.878998 23 C 9.222008 7.678034 7.633460 7.540950 7.927150 24 C 8.330980 6.832311 6.601567 6.595640 6.864906 25 C 7.356192 5.632206 5.345052 5.233726 5.555865 26 C 3.298953 2.513350 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620879 3.664965 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694480 5.077069 4.349244 5.121834 5.100191 30 C 4.385025 4.390930 3.847890 4.419906 4.641346 31 C 3.694939 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867866 5.896554 34 H 4.319626 2.641009 1.922198 2.495931 3.092939 35 H 4.923268 2.742591 2.168247 1.093959 2.155181 36 H 8.120536 5.739800 5.874168 4.948421 5.670961 37 H 8.597249 6.555439 6.819582 6.309408 7.043495 38 H 10.066315 8.347857 8.559958 8.273909 8.859051 39 H 8.576113 7.290335 6.944126 7.072396 7.207129 40 H 6.800601 5.141325 4.625562 4.606927 4.781895 41 H 3.958458 3.814230 2.720999 3.861319 3.816826 42 H 5.527204 6.124726 5.433032 6.173280 6.065533 43 H 5.046040 5.072062 4.696866 5.094051 5.354550 44 H 2.737164 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037639 4.212890 2.775800 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717028 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718941 1.401057 26 C 3.860923 6.241451 5.756232 10.303395 6.767302 27 C 4.871779 7.237142 6.558568 10.544735 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573415 8.982520 8.552613 12.926357 9.551940 30 C 5.866607 8.207751 7.960499 12.739926 9.094976 31 C 4.524246 6.845502 6.606869 11.496181 7.764935 32 H 6.725871 7.877738 6.987810 8.814025 7.070923 33 H 5.727961 7.630191 7.210909 11.262555 8.065112 34 H 2.456059 4.205522 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740811 2.728039 4.582953 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029567 2.682800 4.594299 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510041 8.764529 8.659180 13.630706 9.868274 44 H 3.390474 5.145674 5.013290 9.889706 6.133422 45 H 2.544598 3.911643 3.527755 8.134150 4.477008 46 H 2.764362 4.799053 4.188162 8.566960 5.082365 47 H 2.690591 4.481889 4.391374 9.420232 5.574245 48 H 3.434104 5.704712 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038587 9.082110 9.040807 7.933345 6.720666 27 C 8.709878 9.620518 9.380326 8.159988 7.072492 28 C 10.092770 11.004220 10.740712 9.499058 8.435249 29 C 10.848339 11.859501 11.722823 10.536156 9.391067 30 C 10.325759 11.436389 11.462145 10.369952 9.136593 31 C 8.970652 10.104604 10.190682 9.150124 7.885587 32 H 7.840334 8.285844 8.018326 7.258250 6.753811 33 H 9.088056 10.046843 10.095858 9.184290 8.130669 34 H 5.124151 6.015094 5.859975 4.742205 3.554231 35 H 6.800224 8.070051 8.399888 7.542164 6.167028 36 H 2.929715 4.249394 5.271425 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061302 8.689756 7.417624 6.431418 42 H 11.926112 12.926452 12.761292 11.554263 10.430799 43 H 11.052173 12.215056 12.324293 11.278362 10.012410 44 H 7.098534 8.256926 8.569987 7.791057 6.554325 45 H 5.418158 6.521659 6.823486 6.103216 4.910211 46 H 6.438659 7.423642 7.301230 6.143038 4.914268 47 H 6.771799 7.924897 8.077499 7.111214 5.801496 48 H 7.828306 8.929708 8.929454 7.816204 6.535070 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654286 5.645087 6.483803 7.257109 7.265006 33 H 3.118538 3.594332 4.004612 4.031080 3.601439 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295123 8.312986 9.599296 10.021855 9.202082 37 H 8.338106 9.150161 10.519365 11.160721 10.513816 38 H 10.060613 10.644248 12.029915 12.855609 12.386470 39 H 8.159309 8.201756 9.487592 10.617655 10.592972 40 H 5.900373 6.136350 7.477022 8.482199 8.319622 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962247 4.031722 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320382 3.653675 4.738867 5.444914 5.226995 47 H 4.006636 4.726724 5.642016 5.964146 5.410572 48 H 2.663787 3.188631 3.929215 4.240288 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514533 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937928 4.899527 0.000000 35 H 2.823113 7.116705 4.801451 3.496261 0.000000 36 H 7.842281 8.677252 8.558983 5.246693 5.201356 37 H 9.136137 8.297819 9.273441 5.652399 6.812376 38 H 11.039067 9.039938 10.892908 7.038702 8.940023 39 H 9.449556 7.314021 9.450746 5.027449 8.081440 40 H 7.127329 6.394757 7.532607 2.767162 5.623244 41 H 3.368335 5.285882 4.134769 3.165038 4.518034 42 H 3.389608 8.044748 4.798043 6.928784 6.055451 43 H 2.134963 8.058997 4.132732 6.554556 4.565495 44 H 2.791910 5.150434 2.706494 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017907 46 H 4.248066 7.374732 6.209552 2.666749 3.061480 47 H 4.429977 8.567318 6.828813 3.905821 2.517677 48 H 3.069207 7.874694 5.717751 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310184 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816687 10.106686 7.357380 5.450554 42 H 11.084966 12.244066 13.927725 11.594703 9.501911 43 H 9.709097 11.156524 13.133653 11.554047 9.237557 44 H 6.037506 7.109279 9.066262 8.305775 6.107584 45 H 4.817787 5.517056 7.341611 6.676315 4.594757 46 H 5.810678 6.875703 8.450143 6.369281 4.032605 47 H 5.372564 6.960255 8.855923 7.529295 5.142389 48 H 6.701213 8.108447 9.920197 8.081945 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492824 6.401571 6.062550 4.763049 4.394180 47 H 4.895080 6.879769 5.991000 4.921319 4.816774 48 H 3.550837 5.138579 4.553029 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433773058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3146 1663. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000001180 -0.000000806 2 9 -0.000000083 -0.000000307 -0.000000218 3 9 0.000001004 0.000001383 0.000000618 4 8 0.000000277 0.000000386 0.000000196 5 7 -0.000000779 0.000000075 0.000000712 6 7 -0.000000938 0.000000610 0.000000644 7 7 -0.000000807 0.000000858 0.000001245 8 7 0.000000105 -0.000000351 -0.000000443 9 7 -0.000000296 0.000000109 0.000000178 10 6 -0.000000958 0.000000788 0.000001018 11 6 -0.000000849 0.000000459 0.000000816 12 6 -0.000000393 0.000000009 0.000000150 13 6 0.000000062 -0.000000031 0.000000017 14 6 0.000000343 -0.000000291 -0.000000442 15 6 0.000000847 -0.000000233 -0.000000598 16 6 0.000000173 -0.000000638 -0.000000448 17 6 -0.000000299 -0.000001106 -0.000000744 18 6 -0.000000124 -0.000000661 -0.000000540 19 6 -0.000000223 0.000000032 0.000000021 20 6 -0.000000159 -0.000000511 -0.000000329 21 6 -0.000000426 -0.000000824 -0.000000294 22 6 -0.000000471 -0.000000631 -0.000000303 23 6 -0.000000157 -0.000000240 0.000000010 24 6 0.000000146 0.000000054 0.000000110 25 6 0.000000179 -0.000000059 -0.000000189 26 6 0.000000305 0.000000294 0.000000077 27 6 0.000000580 0.000000734 0.000000322 28 6 0.000000798 0.000000965 0.000000326 29 6 0.000000676 0.000000736 0.000000288 30 6 0.000000380 0.000000319 0.000000070 31 6 0.000000230 0.000000102 -0.000000079 32 1 -0.000001171 0.000000985 0.000001301 33 1 -0.000000783 0.000000491 0.000000629 34 1 0.000000184 0.000000200 0.000000060 35 1 0.000000191 -0.000000561 -0.000000530 36 1 -0.000000400 -0.000001384 -0.000000936 37 1 -0.000000655 -0.000001135 -0.000000570 38 1 -0.000000712 -0.000000836 -0.000000348 39 1 0.000000325 0.000000430 0.000000157 40 1 0.000000382 0.000000131 -0.000000087 41 1 0.000000660 0.000000908 0.000000412 42 1 0.000000818 0.000000933 0.000000344 43 1 0.000000309 0.000000139 -0.000000041 44 1 -0.000000636 -0.000000288 0.000000073 45 1 -0.000000636 -0.000000300 0.000000054 46 1 0.000001048 0.000000019 -0.000000462 47 1 0.000001043 -0.000000510 -0.000000886 48 1 0.000001043 -0.000000076 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001384 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 0.000000178 RMS 0.000000037 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= 6.73D-11 DEPred=-2.56D-12 R=-2.62D+01 Trust test=-2.62D+01 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.66170654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A41 2.16197 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 -0.00000 0.00000 0.00000 0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14375 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11796 -0.00000 0.00000 -0.00001 -0.00001 3.11795 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97791 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 0.00000 0.00000 -0.00001 -0.00001 -1.58682 D15 2.55026 -0.00000 0.00000 -0.00001 -0.00001 2.55026 D16 0.50799 -0.00000 0.00000 -0.00001 -0.00001 0.50798 D17 1.50695 -0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00001 -0.00001 -0.63916 D19 -2.68143 -0.00000 0.00000 -0.00001 -0.00001 -2.68144 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12471 0.00000 0.00000 0.00001 0.00001 -3.12470 D28 0.01283 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13881 0.00000 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0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.476924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972134 6.683886 2 9 0 -2.022715 10.800294 2.799959 3 9 0 2.363351 9.401662 -0.057881 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115811 11.188028 5.100699 6 7 0 2.092488 10.915193 5.989039 7 7 0 2.736838 12.567167 4.584383 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757617 4.217059 11.984187 10 6 0 3.038579 11.766977 5.638121 11 6 0 1.518631 12.169509 4.271780 12 6 0 -0.113283 10.433299 5.104929 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349794 7.107173 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181505 7.280191 8.044545 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977500 4.699699 11.271014 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110927 6.377375 10.061339 22 6 0 0.818097 5.803891 10.912873 23 6 0 2.015374 5.291673 10.394972 24 6 0 2.267398 5.364817 9.019367 25 6 0 1.329218 5.937618 8.175656 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278442 9.746375 0.649443 29 6 0 0.303694 10.525241 0.045847 30 6 0 -0.815980 10.874534 0.793109 31 6 0 -0.919922 10.436971 2.102815 32 1 0 3.979985 11.816107 6.168302 33 1 0 0.898799 12.558093 3.475562 34 1 0 0.937434 8.020063 5.322183 35 1 0 -2.212722 8.960742 4.132445 36 1 0 -2.731551 7.071915 8.950873 37 1 0 -1.022457 6.791996 10.479761 38 1 0 0.628959 5.756675 11.979923 39 1 0 3.195452 4.970128 8.619781 40 1 0 1.519427 5.989363 7.109480 41 1 0 1.954072 8.706416 2.404508 42 1 0 0.422935 10.848260 -0.982152 43 1 0 -1.610939 11.481374 0.373716 44 1 0 -0.936741 11.089840 4.817263 45 1 0 -0.268735 10.108207 6.135430 46 1 0 -0.459643 6.501018 3.633316 47 1 0 -2.235863 6.493283 3.632629 48 1 0 -1.352906 7.413218 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428743 3.910766 5.599857 2.830063 0.000000 6 N 5.889409 5.207527 6.239342 3.088714 1.348142 7 N 7.615179 5.381390 5.631210 4.453839 2.190054 8 N 2.554263 5.259071 7.418984 2.777165 4.355303 9 N 9.345456 12.692567 13.184669 9.037285 10.146722 10 C 7.175858 5.882715 6.204440 4.042414 2.078711 11 C 6.595904 4.072117 5.207734 3.765388 1.346356 12 C 4.081864 3.015544 5.818299 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714430 3.809954 5.600357 2.946549 5.045223 16 C 1.736837 4.217763 7.161907 2.937455 4.248517 17 C 1.714132 6.318387 9.529201 4.990240 5.899975 18 C 2.541609 6.339327 8.787723 4.090027 5.314917 19 C 8.186566 11.574894 12.281266 8.002257 9.145331 20 C 3.981020 7.626405 9.492822 4.770564 6.023309 21 C 4.698408 8.714630 10.847441 6.093171 7.018206 22 C 6.072019 9.942517 11.648572 6.981174 7.928363 23 C 6.761972 10.214465 11.237226 6.787204 7.975309 24 C 6.292201 9.307551 9.934876 5.628966 7.112798 25 C 4.977262 7.986187 8.992228 4.490049 6.088325 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585367 4.078370 1.340210 4.026917 4.681719 29 C 7.825731 3.615655 2.348484 4.938827 5.162397 30 C 6.908513 2.342898 3.605784 4.790582 4.731324 31 C 5.588276 1.354314 4.064524 3.680152 3.700757 32 H 7.951310 6.957732 6.870838 4.772578 3.120538 33 H 6.798874 3.475851 4.959152 4.242348 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180704 35 H 2.836821 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227517 10.608648 6.054375 6.824106 37 H 4.422724 8.720455 11.371717 6.593324 7.268535 38 H 6.770982 10.804684 12.696565 8.003225 8.778402 39 H 7.117953 9.751432 9.779197 5.816442 7.441177 40 H 4.918270 7.366397 7.982923 3.637279 5.587864 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131606 43 H 7.345507 2.553446 4.506269 5.759951 5.464941 44 H 4.159710 2.309263 6.124344 3.357273 2.074355 45 H 3.480444 3.831553 6.766401 2.732968 2.038050 46 H 4.210513 4.649887 5.477953 2.605013 5.157841 47 H 3.467481 4.391937 6.575051 3.931240 5.952275 48 H 4.608108 3.475539 4.880065 3.343436 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400905 6.393855 0.000000 9 N 9.142180 11.203722 7.629445 0.000000 10 C 1.320518 1.357098 5.688201 9.888925 0.000000 11 C 2.202635 1.319046 5.642833 11.302024 2.083065 12 C 2.424727 3.598270 3.370553 10.047372 3.463701 13 C 3.299933 4.399370 2.972979 10.018957 4.284465 14 C 4.596134 5.887069 2.477995 10.049376 5.713206 15 C 5.726451 6.913521 3.170741 10.356380 6.764268 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975396 8.007180 2.305106 7.757366 7.291872 18 C 5.188836 7.325039 1.377267 6.860369 6.489277 19 C 8.204564 10.327924 6.484383 1.161955 9.037679 20 C 5.575126 7.814122 2.460772 5.391485 6.785897 21 C 6.483089 8.741872 3.729975 4.830108 7.650624 22 C 7.210661 9.459031 4.874382 3.508066 8.265104 23 C 7.144380 9.338965 5.086785 2.591488 8.099639 24 C 6.326148 8.471322 4.247748 3.511162 7.281153 25 C 5.490002 7.670043 2.867020 4.833462 6.583496 26 C 4.052586 4.377412 4.430648 11.359815 4.677864 27 C 4.432775 4.465471 5.192091 11.536374 4.800260 28 C 5.526309 5.056435 6.541477 12.852862 5.662845 29 C 6.218792 5.539672 7.211679 13.937242 6.347836 30 C 5.954707 5.464548 6.689221 13.801449 6.255255 31 C 4.940248 4.905895 5.362568 12.578083 5.471474 32 H 2.099149 2.149025 6.299698 9.571808 1.081551 33 H 3.231344 2.146615 6.146478 12.253261 3.143435 34 H 3.187574 4.945539 1.946078 8.173039 4.307434 35 H 5.079533 6.140740 3.321553 10.945197 6.141512 36 H 6.842120 8.897601 3.348333 7.711063 8.143239 37 H 6.846183 9.068648 4.070301 5.634066 8.042632 38 H 8.040082 10.272291 5.833905 3.486967 9.063578 39 H 6.594022 8.614508 4.888417 3.493189 7.423749 40 H 5.084053 7.150225 2.517609 5.649188 6.152524 41 H 4.212686 4.502219 4.937282 10.732072 4.582515 42 H 7.168639 6.268580 8.285431 14.940511 7.177300 43 H 6.750392 6.149132 7.447539 14.710361 7.029477 44 H 3.252659 3.966347 4.092032 10.983484 4.115275 45 H 2.499606 4.181590 2.757099 9.226326 3.733250 46 H 5.616738 6.922440 2.988373 9.630098 6.632278 47 H 6.621222 7.907316 3.466602 10.528605 7.723573 48 H 6.082935 6.931984 4.178297 11.320468 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199318 4.781315 4.814830 3.912039 4.671491 18 C 6.650003 4.379669 4.270401 3.668769 4.344785 19 C 10.340002 8.969265 8.934649 8.918503 9.256072 20 C 7.357541 5.361035 5.284903 4.931626 5.474775 21 C 8.350045 6.404414 6.529797 6.143833 6.764961 22 C 9.225831 7.485393 7.597315 7.341609 7.879001 23 C 9.221977 7.678024 7.633456 7.540952 7.927162 24 C 8.330910 6.832274 6.601545 6.595638 6.864925 25 C 7.356126 5.632168 5.345029 5.233723 5.555884 26 C 3.298954 2.513351 1.523504 2.534425 2.996706 27 C 3.692846 3.577505 2.531400 3.620878 3.664963 28 C 4.364698 4.718063 3.806380 4.768735 4.660626 29 C 4.694486 5.077069 4.349244 5.121834 5.100187 30 C 4.385034 4.390930 3.847890 4.419906 4.641343 31 C 3.694947 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613451 33 H 1.081274 2.862499 3.565363 4.867867 5.896551 34 H 4.319611 2.641006 1.922197 2.495932 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120556 5.739818 5.874175 4.948421 5.670952 37 H 8.597313 6.555494 6.819614 6.309419 7.043488 38 H 10.066351 8.347890 8.559978 8.273916 8.859050 39 H 8.576008 7.290277 6.944091 7.072390 7.207155 40 H 6.800496 5.141258 4.625519 4.606920 4.781925 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527210 6.124727 5.433032 6.173280 6.065530 43 H 5.046052 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037631 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862121 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960502 12.739920 9.094976 31 C 4.524248 6.845510 6.606872 11.496176 7.764936 32 H 6.725864 7.877740 6.987796 8.813961 7.070894 33 H 5.727965 7.630211 7.210912 11.262523 8.065104 34 H 2.456059 4.205525 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826292 2.740804 2.728041 4.582951 2.161411 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682802 4.594298 2.149949 41 H 4.890214 7.137726 6.282736 9.783462 6.917243 42 H 7.638276 10.049650 9.629616 13.945274 10.622946 43 H 6.510044 8.764536 8.659184 13.630701 9.868275 44 H 3.390484 5.145698 5.013301 9.889696 6.133425 45 H 2.544599 3.911660 3.527760 8.134140 4.477007 46 H 2.764363 4.799048 4.188167 8.566979 5.082376 47 H 2.690587 4.481873 4.391372 9.420246 5.574249 48 H 3.434104 5.704704 5.401274 10.236049 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040803 7.933325 6.720645 27 C 8.709892 9.620529 9.380321 8.159967 7.072471 28 C 10.092784 11.004231 10.740707 9.499037 8.435229 29 C 10.848354 11.859512 11.722819 10.536136 9.391048 30 C 10.325775 11.436401 11.462141 10.369933 9.136576 31 C 8.970668 10.104616 10.190678 9.150106 7.885569 32 H 7.840351 8.285846 8.018272 7.258145 6.753715 33 H 9.088084 10.046858 10.095833 9.184229 8.130611 34 H 5.124166 6.015104 5.859971 4.742183 3.554205 35 H 6.800228 8.070055 8.399888 7.542159 6.167023 36 H 2.929708 4.249392 5.271430 5.282837 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265332 9.061312 8.689750 7.417602 6.431395 42 H 11.926127 12.926463 12.761288 11.554244 10.430781 43 H 11.052189 12.215067 12.324290 11.278344 10.012393 44 H 7.098565 8.256948 8.569981 7.791025 6.554294 45 H 5.418189 6.521680 6.823478 6.103180 4.910172 46 H 6.438662 7.423649 7.301248 6.143065 4.914295 47 H 6.771787 7.924891 8.077510 7.111241 5.801522 48 H 7.828308 8.929713 8.929467 7.816223 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645100 6.483821 7.257129 7.265022 33 H 3.118533 3.594319 4.004601 4.031077 3.601443 34 H 3.194575 3.607867 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338138 9.150190 10.519394 11.160751 10.513847 38 H 10.060633 10.644267 12.029934 12.855629 12.386490 39 H 8.159276 8.201720 9.487557 10.617621 10.592940 40 H 5.900334 6.136310 7.476985 8.482164 8.319589 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320376 3.653667 4.738858 5.444905 5.226987 47 H 4.006636 4.726723 5.642016 5.964146 5.410573 48 H 2.663788 3.188634 3.929216 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433458 4.937914 4.899512 0.000000 35 H 2.823116 7.116702 4.801457 3.496261 0.000000 36 H 7.842289 8.677257 8.559009 5.246696 5.201355 37 H 9.136168 8.297879 9.273506 5.652427 6.812386 38 H 11.039088 9.039968 10.892945 7.038720 8.940028 39 H 9.449524 7.313868 9.450651 5.027414 8.081431 40 H 7.127295 6.394616 7.532514 2.767108 5.623235 41 H 3.368335 5.285892 4.134752 3.165038 4.518034 42 H 3.389608 8.044770 4.798040 6.928784 6.055454 43 H 2.134963 8.059015 4.132742 6.554557 4.565498 44 H 2.791908 5.150434 2.706499 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017898 46 H 4.248060 7.374729 6.209541 2.666757 3.061480 47 H 4.429977 8.567314 6.828813 3.905824 2.517679 48 H 3.069204 7.874701 5.717749 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310164 0.000000 38 H 4.711478 2.459583 0.000000 39 H 6.297340 4.956762 4.300709 0.000000 40 H 4.757463 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816714 10.106705 7.357342 5.450510 42 H 11.084969 12.244096 13.927744 11.594670 9.501878 43 H 9.709105 11.156555 13.133673 11.554017 9.237527 44 H 6.037532 7.109338 9.066298 8.305723 6.107527 45 H 4.817806 5.517116 7.341647 6.676260 4.594690 46 H 5.810671 6.875699 8.450145 6.369315 4.032645 47 H 5.372546 6.960230 8.855909 7.529334 5.142435 48 H 6.701203 8.108444 9.920199 8.081969 5.695518 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492817 6.401562 6.062543 4.763050 4.394181 47 H 4.895078 6.879769 5.991001 4.921322 4.816771 48 H 3.550841 5.138577 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435467351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -0.000012 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 -0.000001116 -0.000000893 2 9 0.000000003 -0.000000378 -0.000000263 3 9 0.000001091 0.000001371 0.000000557 4 8 0.000000270 0.000000331 0.000000086 5 7 -0.000000726 0.000000603 0.000000293 6 7 -0.000000628 0.000000160 0.000000927 7 7 -0.000001243 0.000000737 0.000001022 8 7 0.000000140 -0.000000420 -0.000000329 9 7 -0.000000142 0.000000106 0.000000231 10 6 -0.000001107 0.000000897 0.000001119 11 6 -0.000000640 0.000000610 0.000000795 12 6 -0.000000625 -0.000000269 0.000000169 13 6 0.000000153 0.000000245 -0.000000037 14 6 0.000000239 -0.000000455 -0.000000377 15 6 0.000000969 -0.000000181 -0.000000583 16 6 -0.000000015 -0.000000497 -0.000000631 17 6 -0.000000252 -0.000001107 -0.000000795 18 6 -0.000000106 -0.000000702 -0.000000359 19 6 -0.000000520 0.000000020 -0.000000062 20 6 -0.000000074 -0.000000533 -0.000000316 21 6 -0.000000448 -0.000000732 -0.000000462 22 6 -0.000000232 -0.000000708 -0.000000288 23 6 -0.000000144 -0.000000165 -0.000000072 24 6 0.000000053 0.000000072 0.000000124 25 6 0.000000160 -0.000000165 -0.000000059 26 6 0.000000304 0.000000308 0.000000126 27 6 0.000000597 0.000000751 0.000000281 28 6 0.000000690 0.000000945 0.000000520 29 6 0.000000667 0.000000776 0.000000241 30 6 0.000000412 0.000000298 0.000000050 31 6 0.000000176 0.000000105 0.000000088 32 1 -0.000001153 0.000000979 0.000001323 33 1 -0.000000707 0.000000390 0.000000774 34 1 0.000000165 0.000000189 0.000000104 35 1 0.000000168 -0.000000594 -0.000000545 36 1 -0.000000351 -0.000001434 -0.000000904 37 1 -0.000000675 -0.000001056 -0.000000564 38 1 -0.000000705 -0.000000789 -0.000000337 39 1 0.000000257 0.000000398 0.000000174 40 1 0.000000333 0.000000114 -0.000000107 41 1 0.000000670 0.000000916 0.000000392 42 1 0.000000810 0.000000928 0.000000351 43 1 0.000000312 0.000000127 -0.000000042 44 1 -0.000000585 -0.000000275 0.000000044 45 1 -0.000000616 -0.000000240 0.000000153 46 1 0.000001005 0.000000015 -0.000000482 47 1 0.000001021 -0.000000508 -0.000000891 48 1 0.000001053 -0.000000068 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001434 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 0.000000275 RMS 0.000000061 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= -2.55D-11 DEPred=-1.48D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.05157091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86225 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.447051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961277 7.972163 6.683893 2 9 0 -2.022721 10.800269 2.799953 3 9 0 2.363378 9.401696 -0.057865 4 8 0 1.083676 8.433652 4.451404 5 7 0 1.115786 11.188047 5.100696 6 7 0 2.092477 10.915223 5.989025 7 7 0 2.736780 12.567225 4.584379 8 7 0 -0.483739 7.382281 6.488680 9 7 0 3.757592 4.217000 11.984179 10 6 0 3.038546 11.767031 5.638107 11 6 0 1.518578 12.169544 4.271783 12 6 0 -0.113294 10.433296 5.104931 13 6 0 -0.057441 9.194436 4.170708 14 6 0 -1.348423 8.333681 4.370282 15 6 0 -1.349759 7.107154 3.450946 16 6 0 -1.467930 7.888963 5.800945 17 6 0 -2.181489 7.280222 8.044554 18 6 0 -0.860935 7.037303 7.767577 19 6 0 2.977479 4.699649 11.271009 20 6 0 0.126037 6.446909 8.681544 21 6 0 -0.110882 6.377459 10.061350 22 6 0 0.818135 5.803960 10.912883 23 6 0 2.015361 5.291638 10.394969 24 6 0 2.267344 5.364694 9.019351 25 6 0 1.329173 5.937510 8.175641 26 6 0 0.054301 9.652226 2.721915 27 6 0 1.172057 9.309966 1.960964 28 6 0 1.278460 9.746394 0.649454 29 6 0 0.303705 10.525248 0.045853 30 6 0 -0.815977 10.874526 0.793109 31 6 0 -0.919920 10.436961 2.102815 32 1 0 3.979956 11.816176 6.168281 33 1 0 0.898731 12.558123 3.475573 34 1 0 0.937444 8.020064 5.322186 35 1 0 -2.212715 8.960716 4.132431 36 1 0 -2.731531 7.071958 8.950888 37 1 0 -1.022370 6.792164 10.479779 38 1 0 0.629031 5.756815 11.979942 39 1 0 3.195360 4.969925 8.619755 40 1 0 1.519347 5.989188 7.109456 41 1 0 1.954094 8.706441 2.404520 42 1 0 0.422948 10.848269 -0.982145 43 1 0 -1.610942 11.481356 0.373712 44 1 0 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6.318369 9.529201 4.990234 5.899951 18 C 2.541608 6.339318 8.787724 4.090026 5.314919 19 C 8.186562 11.574902 12.281276 8.002267 9.145380 20 C 3.981019 7.626403 9.492825 4.770566 6.023327 21 C 4.698409 8.714601 10.847418 6.093143 7.018160 22 C 6.072019 9.942495 11.648554 6.981154 7.928336 23 C 6.761968 10.214470 11.237234 6.787212 7.975349 24 C 6.292196 9.307580 9.934911 5.629007 7.112903 25 C 4.977257 7.986216 8.992263 4.490093 6.088429 26 C 5.254864 2.374472 3.622399 2.352800 3.023920 27 C 6.417182 3.623743 2.345918 2.641596 3.658998 28 C 7.585362 4.078369 1.340210 4.026917 4.681707 29 C 7.825722 3.615655 2.348484 4.938827 5.162384 30 C 6.908499 2.342898 3.605784 4.790581 4.731311 31 C 5.588259 1.354314 4.064524 3.680151 3.700746 32 H 7.951289 6.957718 6.870803 4.772585 3.120538 33 H 6.798823 3.475831 4.959174 4.242370 2.136643 34 H 4.129959 4.780563 5.734731 0.975039 3.180720 35 H 2.836818 2.279376 6.220424 3.353466 4.120372 36 H 2.449984 7.227498 10.608648 6.054368 6.824076 37 H 4.422726 8.720398 11.371670 6.593271 7.268427 38 H 6.770984 10.804649 12.696532 8.003190 8.778340 39 H 7.117947 9.751482 9.779258 5.816508 7.441334 40 H 4.918260 7.366449 7.982987 3.637369 5.588033 41 H 6.558435 4.511712 2.591184 2.240932 3.759054 42 H 8.859633 4.504206 2.590779 5.982507 6.131592 43 H 7.345490 2.553446 4.506269 5.759951 5.464929 44 H 4.159657 2.309264 6.124347 3.357273 2.074354 45 H 3.480408 3.831559 6.766397 2.732965 2.038051 46 H 4.210534 4.649893 5.477970 2.605011 5.157845 47 H 3.467523 4.391934 6.575055 3.931238 5.952276 48 H 4.608132 3.475546 4.880063 3.343423 5.256156 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400935 6.393884 0.000000 9 N 9.142247 11.203810 7.629443 0.000000 10 C 1.320518 1.357098 5.688233 9.889016 0.000000 11 C 2.202635 1.319045 5.642854 11.302089 2.083065 12 C 2.424727 3.598270 3.370562 10.047395 3.463701 13 C 3.299928 4.399374 2.972984 10.018966 4.284465 14 C 4.596138 5.887072 2.477993 10.049372 5.713210 15 C 5.726449 6.913526 3.170728 10.356355 6.764269 16 C 4.676550 6.406696 1.303203 8.889419 5.947626 17 C 5.975384 8.007158 2.305106 7.757362 7.291859 18 C 5.188849 7.325048 1.377267 6.860367 6.489293 19 C 8.204629 10.328005 6.484382 1.161955 9.037765 20 C 5.575156 7.814153 2.460772 5.391483 6.785934 21 C 6.483049 8.741829 3.729968 4.830108 7.650585 22 C 7.210641 9.459012 4.874377 3.508066 8.265089 23 C 7.144438 9.339034 5.086784 2.591488 8.099713 24 C 6.326280 8.471469 4.247753 3.511160 7.281310 25 C 5.490132 7.670178 2.867028 4.833460 6.583643 26 C 4.052571 4.377406 4.430651 11.359824 4.677851 27 C 4.432753 4.465468 5.192095 11.536383 4.800243 28 C 5.526283 5.056424 6.541479 12.852871 5.662821 29 C 6.218768 5.539652 7.211681 13.937251 6.347810 30 C 5.954687 5.464526 6.689222 13.801458 6.255231 31 C 4.940233 4.905878 5.362569 12.578092 5.471456 32 H 2.099149 2.149024 6.299735 9.571917 1.081551 33 H 3.231344 2.146615 6.146493 12.253318 3.143435 34 H 3.187588 4.945567 1.946083 8.173046 4.307458 35 H 5.079539 6.140738 3.321555 10.945198 6.141515 36 H 6.842103 8.897571 3.348333 7.711054 8.143219 37 H 6.846076 9.068532 4.070286 5.634069 8.042520 38 H 8.040021 10.272227 5.833897 3.486968 9.063517 39 H 6.594214 8.614727 4.888426 3.493186 7.423979 40 H 5.084256 7.150435 2.517623 5.649187 6.152747 41 H 4.212664 4.502225 4.937286 10.732081 4.582503 42 H 7.168613 6.268558 8.285432 14.940520 7.177271 43 H 6.750374 6.149106 7.447539 14.710370 7.029452 44 H 3.252661 3.966343 4.092033 10.983502 4.115274 45 H 2.499610 4.181589 2.757112 9.226345 3.733251 46 H 5.616736 6.922454 2.988352 9.630063 6.632285 47 H 6.621225 7.907320 3.466591 10.528579 7.723577 48 H 6.082923 6.931980 4.178284 11.320440 6.979493 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368281 1.552632 0.000000 14 C 4.789911 2.544334 1.564406 0.000000 15 C 5.876132 3.915064 2.558298 1.532823 0.000000 16 C 5.438837 2.965317 2.520201 1.502948 2.479452 17 C 7.199290 4.781285 4.814819 3.912039 4.671505 18 C 6.650005 4.379660 4.270397 3.668767 4.344782 19 C 10.340062 8.969286 8.934658 8.918500 9.256049 20 C 7.357562 5.361037 5.284903 4.931624 5.474765 21 C 8.349999 6.404366 6.529768 6.143823 6.764962 22 C 9.225806 7.485360 7.597295 7.341600 7.878997 23 C 9.222027 7.678041 7.633463 7.540949 7.927142 24 C 8.331028 6.832338 6.601582 6.595642 6.864892 25 C 7.356238 5.632234 5.345068 5.233728 5.555852 26 C 3.298953 2.513350 1.523503 2.534426 2.996709 27 C 3.692851 3.577503 2.531399 3.620879 3.664967 28 C 4.364697 4.718061 3.806379 4.768736 4.660631 29 C 4.694477 5.077068 4.349244 5.121834 5.100193 30 C 4.385019 4.390929 3.847890 4.419905 4.641348 31 C 3.694935 3.108595 2.562015 3.122309 3.617987 32 H 3.127292 4.449468 5.211947 6.614545 7.613452 33 H 1.081274 2.862498 3.565370 4.867866 5.896556 34 H 4.319635 2.641011 1.922199 2.495930 3.092934 35 H 4.923266 2.742593 2.168247 1.093959 2.155181 36 H 8.120520 5.739786 5.874163 4.948422 5.670969 37 H 8.597200 6.555398 6.819558 6.309400 7.043500 38 H 10.066286 8.347832 8.559943 8.273904 8.859052 39 H 8.576187 7.290378 6.944151 7.072400 7.207111 40 H 6.800676 5.141375 4.625594 4.606933 4.781874 41 H 3.958463 3.814229 2.720999 3.861320 3.816827 42 H 5.527199 6.124725 5.433032 6.173280 6.065536 43 H 5.046033 5.072062 4.696865 5.094050 5.354552 44 H 2.737162 1.091734 2.187177 2.822336 4.230727 45 H 3.304061 1.091687 2.177099 2.725878 4.169097 46 H 6.037645 4.212890 2.775802 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238381 2.824817 2.172975 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609411 5.698428 0.000000 20 C 3.594175 2.534727 1.469018 4.229535 0.000000 21 C 4.719880 3.028178 2.501873 3.717027 1.401720 22 C 5.975386 4.405043 3.772713 2.451637 2.423068 23 C 6.323327 5.205042 4.268912 1.429535 2.800004 24 C 5.539164 4.940809 3.761740 2.452863 2.422911 25 C 4.155855 3.760958 2.484478 3.718940 1.401057 26 C 3.860922 6.241447 5.756231 10.303398 6.767302 27 C 4.871780 7.237141 6.558568 10.544738 7.379529 28 C 6.126220 8.528820 7.910997 11.881655 8.759518 29 C 6.573415 8.982517 8.552612 12.926361 9.551941 30 C 5.866605 8.207747 7.960497 12.739929 9.094976 31 C 4.524244 6.845497 6.606867 11.496184 7.764935 32 H 6.725876 7.877734 6.987818 8.814065 7.070941 33 H 5.727958 7.630176 7.210907 11.262576 8.065117 34 H 2.456058 4.205520 3.190599 7.111638 3.797168 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213719 6.603302 2.937503 37 H 4.826279 2.740816 2.728038 4.582953 2.161409 38 H 6.864642 5.070214 4.647975 2.671216 3.407150 39 H 6.181646 5.880377 4.631824 2.673886 3.406764 40 H 3.774277 4.029561 2.682799 4.594299 2.149949 41 H 4.890217 7.137726 6.282738 9.783472 6.917247 42 H 7.638274 10.049645 9.629614 13.945284 10.622947 43 H 6.510039 8.764523 8.659178 13.630709 9.868273 44 H 3.390468 5.145657 5.013283 9.889713 6.133420 45 H 2.544597 3.911629 3.527750 8.134158 4.477008 46 H 2.764362 4.799058 4.188159 8.566946 5.082358 47 H 2.690594 4.481901 4.391377 9.420222 5.574243 48 H 3.434104 5.704718 5.401271 10.236023 6.523397 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038576 9.082101 9.040810 7.933360 6.720681 27 C 8.709867 9.620510 9.380328 8.160003 7.072507 28 C 10.092759 11.004212 10.740714 9.499072 8.435263 29 C 10.848328 11.859492 11.722825 10.536169 9.391080 30 C 10.325748 11.436380 11.462147 10.369965 9.136606 31 C 8.970640 10.104595 10.190684 9.150137 7.885601 32 H 7.840318 8.285838 8.018361 7.258323 6.753878 33 H 9.088035 10.046830 10.095875 9.184334 8.130709 34 H 5.124140 6.015085 5.859978 4.742220 3.554250 35 H 6.800221 8.070049 8.399889 7.542167 6.167033 36 H 2.929720 4.249397 5.271421 5.282820 4.286874 37 H 1.085300 2.133445 3.389186 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265308 9.061294 8.689759 7.417640 6.431434 42 H 11.926102 12.926443 12.761295 11.554277 10.430812 43 H 11.052161 12.215047 12.324295 11.278374 10.012422 44 H 7.098512 8.256910 8.569991 7.791080 6.554349 45 H 5.418136 6.521644 6.823492 6.103243 4.910239 46 H 6.438657 7.423637 7.301218 6.143019 4.914249 47 H 6.771808 7.924902 8.077491 7.111194 5.801476 48 H 7.828305 8.929704 8.929445 7.816190 6.535057 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654280 5.645078 6.483790 7.257096 7.264995 33 H 3.118541 3.594339 4.004618 4.031082 3.601436 34 H 3.194574 3.607867 4.993089 5.875139 5.633380 35 H 2.758098 4.036573 4.993668 5.047797 4.094462 36 H 7.295119 8.312985 9.599294 10.021852 9.202078 37 H 8.338083 9.150139 10.519344 11.160699 10.513793 38 H 10.060598 10.644233 12.029899 12.855594 12.386455 39 H 8.159334 8.201781 9.487617 10.617678 10.592994 40 H 5.900401 6.136379 7.477049 8.482224 8.319646 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146659 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962248 4.031723 45 H 3.458956 4.487679 5.711453 6.130628 5.424680 46 H 3.320386 3.653681 4.738874 5.444920 5.227000 47 H 4.006636 4.726725 5.642017 5.964146 5.410571 48 H 2.663787 3.188630 3.929215 4.240289 3.854513 31 32 33 34 35 31 C 0.000000 32 H 6.514525 0.000000 33 H 3.113084 4.158738 0.000000 34 H 4.433457 4.937937 4.899536 0.000000 35 H 2.823112 7.116707 4.801448 3.496262 0.000000 36 H 7.842276 8.677244 8.558965 5.246690 5.201356 37 H 9.136113 8.297770 9.273392 5.652378 6.812368 38 H 11.039052 9.039910 10.892879 7.038689 8.940019 39 H 9.449578 7.314129 9.450813 5.027474 8.081446 40 H 7.127353 6.394857 7.532673 2.767201 5.623250 41 H 3.368335 5.285874 4.134779 3.165038 4.518034 42 H 3.389609 8.044734 4.798044 6.928783 6.055449 43 H 2.134963 8.058987 4.132726 6.554556 4.565493 44 H 2.791911 5.150434 2.706490 3.631945 2.574908 45 H 4.098064 4.579263 3.799992 2.544911 3.017912 46 H 4.248070 7.374735 6.209559 2.666743 3.061481 47 H 4.429976 8.567320 6.828813 3.905818 2.517675 48 H 3.069209 7.874690 5.717752 3.760561 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.310199 0.000000 38 H 4.711491 2.459586 0.000000 39 H 6.297319 4.956762 4.300709 0.000000 40 H 4.757439 4.296996 4.956642 2.475666 0.000000 41 H 8.214715 8.816666 10.106671 7.357407 5.450586 42 H 11.084963 12.244045 13.927709 11.594727 9.501935 43 H 9.709091 11.156501 13.133637 11.554069 9.237579 44 H 6.037487 7.109237 9.066235 8.305813 6.107626 45 H 4.817772 5.517012 7.341584 6.676357 4.594807 46 H 5.810684 6.875706 8.450141 6.369256 4.032575 47 H 5.372579 6.960275 8.855934 7.529267 5.142355 48 H 6.701221 8.108449 9.920196 8.081926 5.695473 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961573 4.511429 0.000000 45 H 4.563511 7.189301 6.073260 1.774091 0.000000 46 H 3.492830 6.401578 6.062555 4.763049 4.394180 47 H 4.895082 6.879770 5.990998 4.921317 4.816777 48 H 3.550835 5.138580 4.553032 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312748 0.0724248 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433524827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000027 0.000020 -0.000027 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000246 -0.000001221 -0.000000771 2 9 -0.000000152 -0.000000248 -0.000000185 3 9 0.000000933 0.000001395 0.000000669 4 8 0.000000272 0.000000436 0.000000286 5 7 -0.000000706 -0.000000226 0.000000969 6 7 -0.000001176 0.000000902 0.000000516 7 7 -0.000000606 0.000000942 0.000001379 8 7 0.000000084 -0.000000327 -0.000000465 9 7 -0.000000363 0.000000062 0.000000194 10 6 -0.000000808 0.000000663 0.000000961 11 6 -0.000001086 0.000000394 0.000000739 12 6 -0.000000246 0.000000227 0.000000137 13 6 -0.000000015 -0.000000267 0.000000050 14 6 0.000000434 -0.000000167 -0.000000479 15 6 0.000000739 -0.000000282 -0.000000613 16 6 0.000000254 -0.000000715 -0.000000321 17 6 -0.000000257 -0.000001097 -0.000000742 18 6 -0.000000121 -0.000000662 -0.000000623 19 6 -0.000000074 0.000000120 -0.000000005 20 6 -0.000000207 -0.000000485 -0.000000404 21 6 -0.000000426 -0.000000871 -0.000000190 22 6 -0.000000622 -0.000000578 -0.000000311 23 6 -0.000000128 -0.000000332 0.000000077 24 6 0.000000170 0.000000053 0.000000089 25 6 0.000000196 0.000000005 -0.000000262 26 6 0.000000305 0.000000291 0.000000030 27 6 0.000000566 0.000000726 0.000000351 28 6 0.000000870 0.000000988 0.000000177 29 6 0.000000686 0.000000704 0.000000335 30 6 0.000000361 0.000000334 0.000000085 31 6 0.000000282 0.000000090 -0.000000225 32 1 -0.000001149 0.000000986 0.000001312 33 1 -0.000000793 0.000000541 0.000000581 34 1 0.000000206 0.000000203 0.000000027 35 1 0.000000218 -0.000000542 -0.000000515 36 1 -0.000000434 -0.000001351 -0.000000948 37 1 -0.000000645 -0.000001178 -0.000000571 38 1 -0.000000725 -0.000000857 -0.000000350 39 1 0.000000350 0.000000448 0.000000140 40 1 0.000000405 0.000000132 -0.000000048 41 1 0.000000646 0.000000904 0.000000427 42 1 0.000000824 0.000000935 0.000000344 43 1 0.000000308 0.000000144 -0.000000038 44 1 -0.000000666 -0.000000310 0.000000106 45 1 -0.000000647 -0.000000338 -0.000000023 46 1 0.000001083 0.000000021 -0.000000449 47 1 0.000001068 -0.000000508 -0.000000885 48 1 0.000001039 -0.000000086 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 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 0.000000454 RMS 0.000000086 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= 1.86D-11 DEPred=-4.45D-11 R=-4.19D-01 Trust test=-4.19D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.59786240D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41408 0.58592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 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-0.00098 D115 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.823016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972146 6.683889 2 9 0 -2.022718 10.800283 2.799956 3 9 0 2.363363 9.401676 -0.057874 4 8 0 1.083669 8.433647 4.451400 5 7 0 1.115800 11.188036 5.100698 6 7 0 2.092483 10.915205 5.989034 7 7 0 2.736814 12.567190 4.584382 8 7 0 -0.483743 7.382291 6.488683 9 7 0 3.757607 4.217034 11.984183 10 6 0 3.038565 11.766999 5.638116 11 6 0 1.518609 12.169523 4.271781 12 6 0 -0.113288 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348431 8.333690 4.370285 15 6 0 -1.349780 7.107165 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181498 7.280204 8.044549 18 6 0 -0.860940 7.037301 7.767577 19 6 0 2.977492 4.699678 11.271011 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110907 6.377410 10.061343 22 6 0 0.818113 5.803920 10.912877 23 6 0 2.015368 5.291659 10.394971 24 6 0 2.267376 5.364766 9.019360 25 6 0 1.329199 5.937573 8.175649 26 6 0 0.054296 9.652225 2.721912 27 6 0 1.172047 9.309957 1.960959 28 6 0 1.278449 9.746383 0.649447 29 6 0 0.303699 10.525244 0.045849 30 6 0 -0.815979 10.874530 0.793108 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979972 11.816135 6.168295 33 1 0 0.898772 12.558105 3.475566 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212720 8.960731 4.132439 36 1 0 -2.731542 7.071933 8.950879 37 1 0 -1.022420 6.792066 10.479768 38 1 0 0.628990 5.756734 11.979931 39 1 0 3.195414 4.970043 8.619770 40 1 0 1.519393 5.989290 7.109470 41 1 0 1.954081 8.706427 2.404513 42 1 0 0.422941 10.848263 -0.982149 43 1 0 -1.610940 11.481366 0.373714 44 1 0 -0.936751 11.089834 4.817264 45 1 0 -0.268737 10.108206 6.135431 46 1 0 -0.459627 6.501013 3.633322 47 1 0 -2.235847 6.493273 3.632624 48 1 0 -1.352887 7.413209 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786256 0.000000 5 N 5.428727 3.910762 5.599853 2.830066 0.000000 6 N 5.889398 5.207524 6.239331 3.088714 1.348142 7 N 7.615163 5.381383 5.631207 4.453847 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355311 9 N 9.345455 12.692571 13.184672 9.037289 10.146742 10 C 7.175846 5.882710 6.204430 4.042418 2.078711 11 C 6.595886 4.072111 5.207735 3.765396 1.346356 12 C 4.081847 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714441 3.809955 5.600360 2.946547 5.045223 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318380 9.529201 4.990237 5.899965 18 C 2.541608 6.339323 8.787723 4.090026 5.314917 19 C 8.186564 11.574898 12.281270 8.002261 9.145351 20 C 3.981020 7.626404 9.492823 4.770565 6.023316 21 C 4.698409 8.714618 10.847431 6.093159 7.018186 22 C 6.072019 9.942508 11.648564 6.981166 7.928351 23 C 6.761970 10.214467 11.237229 6.787207 7.975325 24 C 6.292199 9.307564 9.934890 5.628983 7.112841 25 C 4.977260 7.986200 8.992242 4.490067 6.088368 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790581 4.731319 31 C 5.588269 1.354314 4.064524 3.680152 3.700753 32 H 7.951300 6.957727 6.870824 4.772581 3.120538 33 H 6.798853 3.475844 4.959160 4.242357 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227509 10.608648 6.054372 6.824093 37 H 4.422725 8.720431 11.371697 6.593302 7.268489 38 H 6.770982 10.804670 12.696551 8.003210 8.778375 39 H 7.117951 9.751453 9.779222 5.816470 7.441242 40 H 4.918266 7.366419 7.982950 3.637317 5.587934 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345500 2.553446 4.506269 5.759951 5.464937 44 H 4.159688 2.309263 6.124345 3.357273 2.074354 45 H 3.480429 3.831555 6.766399 2.732967 2.038050 46 H 4.210522 4.649890 5.477960 2.605012 5.157843 47 H 3.467498 4.391936 6.575053 3.931239 5.952275 48 H 4.608118 3.475542 4.880064 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393867 0.000000 9 N 9.142207 11.203757 7.629444 0.000000 10 C 1.320518 1.357098 5.688214 9.888961 0.000000 11 C 2.202635 1.319045 5.642841 11.302050 2.083065 12 C 2.424727 3.598270 3.370557 10.047382 3.463701 13 C 3.299931 4.399372 2.972981 10.018960 4.284465 14 C 4.596135 5.887070 2.477994 10.049374 5.713207 15 C 5.726450 6.913523 3.170735 10.356370 6.764269 16 C 4.676545 6.406694 1.303203 8.889420 5.947621 17 C 5.975390 8.007170 2.305106 7.757364 7.291865 18 C 5.188841 7.325042 1.377267 6.860368 6.489282 19 C 8.204590 10.327956 6.484382 1.161955 9.037713 20 C 5.575137 7.814134 2.460772 5.391484 6.785911 21 C 6.483071 8.741853 3.729972 4.830108 7.650606 22 C 7.210651 9.459021 4.874380 3.508065 8.265096 23 C 7.144403 9.338992 5.086785 2.591488 8.099668 24 C 6.326202 8.471382 4.247750 3.511161 7.281217 25 C 5.490056 7.670098 2.867023 4.833461 6.583556 26 C 4.052580 4.377410 4.430649 11.359818 4.677860 27 C 4.432766 4.465470 5.192093 11.536378 4.800253 28 C 5.526299 5.056431 6.541477 12.852865 5.662836 29 C 6.218783 5.539664 7.211680 13.937245 6.347826 30 C 5.954699 5.464539 6.689222 13.801452 6.255246 31 C 4.940242 4.905889 5.362568 12.578087 5.471467 32 H 2.099149 2.149025 6.299713 9.571851 1.081551 33 H 3.231344 2.146615 6.146484 12.253283 3.143435 34 H 3.187579 4.945550 1.946080 8.173042 4.307444 35 H 5.079535 6.140740 3.321554 10.945197 6.141514 36 H 6.842111 8.897588 3.348333 7.711059 8.143229 37 H 6.846137 9.068598 4.070295 5.634067 8.042584 38 H 8.040055 10.272263 5.833902 3.486967 9.063551 39 H 6.594101 8.614598 4.888421 3.493188 7.423844 40 H 5.084137 7.150312 2.517614 5.649187 6.152616 41 H 4.212677 4.502221 4.937283 10.732075 4.582510 42 H 7.168629 6.268572 8.285432 14.940514 7.177289 43 H 6.750385 6.149123 7.447539 14.710364 7.029467 44 H 3.252660 3.966346 4.092033 10.983492 4.115275 45 H 2.499608 4.181590 2.757105 9.226334 3.733251 46 H 5.616737 6.922446 2.988364 9.630083 6.632281 47 H 6.621223 7.907318 3.466597 10.528594 7.723575 48 H 6.082931 6.931983 4.178292 11.320456 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199306 4.781302 4.814825 3.912039 4.671497 18 C 6.650004 4.379665 4.270400 3.668768 4.344784 19 C 10.340026 8.969274 8.934652 8.918501 9.256062 20 C 7.357549 5.361036 5.284903 4.931625 5.474771 21 C 8.350025 6.404394 6.529785 6.143829 6.764961 22 C 9.225820 7.485379 7.597307 7.341605 7.878999 23 C 9.221997 7.678031 7.633459 7.540951 7.927154 24 C 8.330958 6.832301 6.601561 6.595640 6.864911 25 C 7.356172 5.632196 5.345045 5.233725 5.555871 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694482 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614541 7.613452 33 H 1.081274 2.862498 3.565366 4.867867 5.896553 34 H 4.319621 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168246 1.093959 2.155181 36 H 8.120540 5.739804 5.874170 4.948421 5.670959 37 H 8.597266 6.555454 6.819591 6.309411 7.043493 38 H 10.066323 8.347866 8.559963 8.273911 8.859051 39 H 8.576082 7.290319 6.944116 7.072394 7.207136 40 H 6.800570 5.141307 4.625550 4.606925 4.781903 41 H 3.958455 3.814230 2.720998 3.861318 3.816826 42 H 5.527206 6.124726 5.433032 6.173280 6.065533 43 H 5.046045 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169095 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429534 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866608 8.207753 7.960500 12.739924 9.094976 31 C 4.524246 6.845504 6.606870 11.496179 7.764935 32 H 6.725868 7.877736 6.987804 8.814002 7.070912 33 H 5.727962 7.630196 7.210910 11.262544 8.065109 34 H 2.456058 4.205523 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783465 6.917244 42 H 7.638275 10.049648 9.629615 13.945277 10.622947 43 H 6.510042 8.764531 8.659181 13.630704 9.868274 44 H 3.390477 5.145681 5.013294 9.889703 6.133423 45 H 2.544598 3.911647 3.527756 8.134147 4.477008 46 H 2.764363 4.799052 4.188164 8.566965 5.082368 47 H 2.690590 4.481885 4.391374 9.420235 5.574246 48 H 3.434104 5.704710 5.401273 10.236038 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038592 9.082113 9.040806 7.933339 6.720660 27 C 8.709881 9.620520 9.380324 8.159982 7.072486 28 C 10.092773 11.004223 10.740709 9.499051 8.435243 29 C 10.848343 11.859503 11.722821 10.536150 9.391061 30 C 10.325763 11.436392 11.462144 10.369946 9.136588 31 C 8.970656 10.104607 10.190680 9.150119 7.885582 32 H 7.840335 8.285840 8.018307 7.258218 6.753782 33 H 9.088063 10.046846 10.095850 9.184272 8.130651 34 H 5.124155 6.015096 5.859973 4.742198 3.554224 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271427 5.282830 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265322 9.061304 8.689753 7.417617 6.431411 42 H 11.926116 12.926454 12.761290 11.554257 10.430794 43 H 11.052177 12.215059 12.324292 11.278357 10.012405 44 H 7.098543 8.256932 8.569985 7.791048 6.554317 45 H 5.418167 6.521665 6.823485 6.103207 4.910201 46 H 6.438660 7.423644 7.301235 6.143046 4.914276 47 H 6.771796 7.924895 8.077502 7.111221 5.801503 48 H 7.828307 8.929709 8.929458 7.816209 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483809 7.257116 7.265012 33 H 3.118536 3.594327 4.004608 4.031079 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338115 9.150168 10.519373 11.160729 10.513825 38 H 10.060618 10.644253 12.029919 12.855614 12.386475 39 H 8.159299 8.201745 9.487582 10.617645 10.592963 40 H 5.900362 6.136338 7.477011 8.482189 8.319613 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320380 3.653672 4.738865 5.444911 5.226992 47 H 4.006636 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188633 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937923 4.899522 0.000000 35 H 2.823114 7.116704 4.801454 3.496261 0.000000 36 H 7.842284 8.677250 8.558990 5.246694 5.201356 37 H 9.136146 8.297831 9.273458 5.652406 6.812379 38 H 11.039073 9.039941 10.892917 7.038707 8.940024 39 H 9.449546 7.313975 9.450718 5.027439 8.081437 40 H 7.127319 6.394716 7.532580 2.767147 5.623241 41 H 3.368335 5.285885 4.134762 3.165038 4.518034 42 H 3.389608 8.044756 4.798041 6.928784 6.055452 43 H 2.134963 8.059004 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706496 3.631944 2.574909 45 H 4.098063 4.579261 3.799995 2.544910 3.017904 46 H 4.248064 7.374731 6.209549 2.666751 3.061480 47 H 4.429977 8.567316 6.828813 3.905822 2.517677 48 H 3.069206 7.874697 5.717751 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310179 0.000000 38 H 4.711484 2.459584 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816694 10.106690 7.357369 5.450542 42 H 11.084967 12.244074 13.927729 11.594693 9.501901 43 H 9.709100 11.156533 13.133658 11.554038 9.237548 44 H 6.037514 7.109296 9.066272 8.305761 6.107569 45 H 4.817791 5.517073 7.341621 6.676301 4.594739 46 H 5.810677 6.875702 8.450143 6.369290 4.032616 47 H 5.372560 6.960249 8.855919 7.529306 5.142401 48 H 6.701211 8.108446 9.920198 8.081951 5.695499 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062547 4.763049 4.394181 47 H 4.895080 6.879770 5.991000 4.921320 4.816773 48 H 3.550839 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434844613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000016 -0.000012 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000128 -0.000001139 -0.000000884 2 9 -0.000000028 -0.000000338 -0.000000244 3 9 0.000001044 0.000001376 0.000000590 4 8 0.000000258 0.000000370 0.000000162 5 7 -0.000000677 0.000000423 0.000000461 6 7 -0.000000791 0.000000387 0.000000821 7 7 -0.000001155 0.000000881 0.000001024 8 7 0.000000077 -0.000000418 -0.000000269 9 7 -0.000000205 0.000000072 0.000000231 10 6 -0.000001007 0.000000711 0.000001161 11 6 -0.000000786 0.000000522 0.000000752 12 6 -0.000000545 -0.000000116 0.000000165 13 6 0.000000114 0.000000081 -0.000000005 14 6 0.000000317 -0.000000349 -0.000000413 15 6 0.000000900 -0.000000229 -0.000000605 16 6 0.000000065 -0.000000559 -0.000000541 17 6 -0.000000124 -0.000001128 -0.000000784 18 6 -0.000000070 -0.000000710 -0.000000425 19 6 -0.000000205 -0.000000032 0.000000105 20 6 -0.000000134 -0.000000499 -0.000000422 21 6 -0.000000441 -0.000000760 -0.000000473 22 6 -0.000000501 -0.000000597 -0.000000238 23 6 -0.000000192 -0.000000189 -0.000000103 24 6 0.000000071 0.000000093 -0.000000074 25 6 0.000000095 -0.000000082 -0.000000079 26 6 0.000000313 0.000000302 0.000000072 27 6 0.000000572 0.000000746 0.000000319 28 6 0.000000752 0.000000955 0.000000409 29 6 0.000000674 0.000000751 0.000000266 30 6 0.000000383 0.000000313 0.000000073 31 6 0.000000200 0.000000095 -0.000000002 32 1 -0.000001116 0.000000992 0.000001332 33 1 -0.000000689 0.000000417 0.000000765 34 1 0.000000182 0.000000197 0.000000072 35 1 0.000000185 -0.000000572 -0.000000534 36 1 -0.000000398 -0.000001403 -0.000000913 37 1 -0.000000663 -0.000001103 -0.000000548 38 1 -0.000000702 -0.000000824 -0.000000298 39 1 0.000000319 0.000000400 0.000000176 40 1 0.000000369 0.000000111 -0.000000057 41 1 0.000000657 0.000000916 0.000000399 42 1 0.000000816 0.000000932 0.000000344 43 1 0.000000312 0.000000133 -0.000000042 44 1 -0.000000598 -0.000000298 0.000000074 45 1 -0.000000622 -0.000000272 0.000000075 46 1 0.000001026 0.000000024 -0.000000470 47 1 0.000001029 -0.000000511 -0.000000885 48 1 0.000001046 -0.000000074 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 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 0.000000122 RMS 0.000000024 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= 9.09D-12 DEPred=-5.82D-11 R=-1.56D-01 Trust test=-1.56D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.09164421D-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= 2.33635443D-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 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10812 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 -0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14374 0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00000 0.00000 3.11796 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97791 -0.00000 0.00000 0.00000 0.00000 -2.97791 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10637 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 0.00000 0.00000 -1.58682 D15 2.55026 -0.00000 0.00000 0.00000 0.00000 2.55026 D16 0.50799 0.00000 0.00000 0.00000 0.00000 0.50799 D17 1.50695 0.00000 0.00000 0.00000 0.00000 1.50695 D18 -0.63916 -0.00000 0.00000 0.00000 0.00000 -0.63915 D19 -2.68143 0.00000 0.00000 0.00000 0.00000 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12471 -0.00000 0.00000 -0.00000 -0.00000 -3.12471 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D30 0.89635 0.00000 0.00000 0.00000 0.00000 0.89636 D31 3.01551 0.00000 0.00000 0.00000 0.00000 3.01552 D32 -1.15455 0.00000 0.00000 0.00000 0.00000 -1.15455 D33 3.02986 0.00000 0.00000 0.00000 0.00000 3.02987 D34 -1.13417 0.00000 0.00000 0.00000 0.00000 -1.13416 D35 0.97895 0.00000 0.00000 0.00000 0.00000 0.97896 D36 -1.16442 0.00000 0.00000 0.00000 0.00000 -1.16442 D37 0.95473 0.00000 0.00000 0.00000 0.00000 0.95474 D38 3.06785 -0.00000 0.00000 0.00000 0.00000 3.06786 D39 -1.04156 -0.00000 0.00000 0.00000 0.00000 -1.04155 D40 1.08682 0.00000 0.00000 0.00000 0.00000 1.08682 D41 -3.13241 -0.00000 0.00000 0.00000 0.00000 -3.13241 D42 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D43 -1.02862 0.00000 0.00000 0.00000 0.00000 -1.02862 D44 1.03533 -0.00000 0.00000 0.00000 0.00000 1.03534 D45 1.02089 0.00000 0.00000 0.00000 0.00000 1.02089 D46 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D47 -1.06997 0.00000 0.00000 0.00000 0.00000 -1.06996 D48 -0.02020 -0.00000 0.00000 -0.00000 -0.00000 -0.02020 D49 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D50 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 D51 -1.06029 0.00000 0.00000 -0.00000 -0.00000 -1.06029 D52 -2.11725 -0.00000 0.00000 -0.00000 -0.00000 -2.11725 D53 1.04342 -0.00000 0.00000 -0.00000 -0.00000 1.04342 D54 1.00218 0.00000 0.00000 0.00000 0.00000 1.00219 D55 3.09864 0.00000 0.00000 0.00000 0.00000 3.09864 D56 -1.09100 0.00000 0.00000 0.00000 0.00000 -1.09100 D57 -1.13589 -0.00000 0.00000 0.00000 0.00000 -1.13588 D58 0.96057 -0.00000 0.00000 0.00000 0.00000 0.96057 D59 3.05411 -0.00000 0.00000 0.00000 0.00000 3.05411 D60 3.08133 -0.00000 0.00000 0.00000 0.00000 3.08133 D61 -1.10540 -0.00000 0.00000 0.00000 0.00000 -1.10540 D62 0.98814 -0.00000 0.00000 0.00000 0.00000 0.98814 D63 2.35878 -0.00000 0.00000 -0.00001 -0.00001 2.35877 D64 -0.80881 -0.00000 0.00000 -0.00001 -0.00001 -0.80882 D65 -1.77704 -0.00000 0.00000 -0.00001 -0.00001 -1.77705 D66 1.33855 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-0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.334790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961283 7.972154 6.683891 2 9 0 -2.022719 10.800278 2.799955 3 9 0 2.363368 9.401683 -0.057871 4 8 0 1.083673 8.433650 4.451402 5 7 0 1.115795 11.188041 5.100696 6 7 0 2.092481 10.915214 5.989030 7 7 0 2.736799 12.567206 4.584380 8 7 0 -0.483741 7.382287 6.488682 9 7 0 3.757600 4.217018 11.984182 10 6 0 3.038557 11.767013 5.638111 11 6 0 1.518596 12.169532 4.271781 12 6 0 -0.113290 10.433297 5.104931 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348427 8.333686 4.370284 15 6 0 -1.349771 7.107161 3.450947 16 6 0 -1.467933 7.888966 5.800947 17 6 0 -2.181494 7.280212 8.044551 18 6 0 -0.860938 7.037302 7.767577 19 6 0 2.977486 4.699665 11.271011 20 6 0 0.126036 6.446911 8.681544 21 6 0 -0.110898 6.377428 10.061346 22 6 0 0.818121 5.803934 10.912880 23 6 0 2.015365 5.291650 10.394970 24 6 0 2.267363 5.364738 9.019357 25 6 0 1.329189 5.937549 8.175647 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172051 9.309960 1.960960 28 6 0 1.278453 9.746387 0.649449 29 6 0 0.303701 10.525245 0.045850 30 6 0 -0.815978 10.874528 0.793109 31 6 0 -0.919921 10.436964 2.102815 32 1 0 3.979966 11.816154 6.168288 33 1 0 0.898755 12.558112 3.475569 34 1 0 0.937441 8.020064 5.322185 35 1 0 -2.212717 8.960725 4.132436 36 1 0 -2.731538 7.071943 8.950883 37 1 0 -1.022402 6.792103 10.479772 38 1 0 0.629004 5.756763 11.979935 39 1 0 3.195393 4.969997 8.619764 40 1 0 1.519376 5.989251 7.109465 41 1 0 1.954086 8.706432 2.404515 42 1 0 0.422943 10.848265 -0.982148 43 1 0 -1.610941 11.481362 0.373713 44 1 0 -0.936756 11.089830 4.817266 45 1 0 -0.268736 10.108205 6.135432 46 1 0 -0.459618 6.501011 3.633326 47 1 0 -2.235838 6.493267 3.632623 48 1 0 -1.352876 7.413204 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895319 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643129 4.240033 4.786257 0.000000 5 N 5.428720 3.910759 5.599851 2.830068 0.000000 6 N 5.889394 5.207521 6.239324 3.088714 1.348142 7 N 7.615155 5.381377 5.631206 4.453852 2.190053 8 N 2.554263 5.259071 7.418986 2.777168 4.355317 9 N 9.345454 12.692574 13.184676 9.037292 10.146757 10 C 7.175841 5.882706 6.204425 4.042421 2.078711 11 C 6.595876 4.072106 5.207737 3.765401 1.346356 12 C 4.081838 3.015544 5.818298 2.420415 1.442326 13 C 4.030180 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714446 3.809956 5.600360 2.946546 5.045223 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318376 9.529201 4.990236 5.899960 18 C 2.541608 6.339321 8.787724 4.090026 5.314919 19 C 8.186563 11.574900 12.281273 8.002264 9.145365 20 C 3.981020 7.626404 9.492824 4.770566 6.023321 21 C 4.698409 8.714612 10.847427 6.093153 7.018177 22 C 6.072019 9.942504 11.648561 6.981162 7.928348 23 C 6.761970 10.214468 11.237232 6.787210 7.975337 24 C 6.292198 9.307570 9.934899 5.628992 7.112867 25 C 4.977258 7.986206 8.992251 4.490078 6.088393 26 C 5.254868 2.374472 3.622399 2.352801 3.023923 27 C 6.417183 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825725 3.615655 2.348484 4.938827 5.162389 30 C 6.908504 2.342898 3.605784 4.790581 4.731316 31 C 5.588265 1.354314 4.064524 3.680152 3.700750 32 H 7.951297 6.957722 6.870817 4.772583 3.120538 33 H 6.798841 3.475837 4.959167 4.242362 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180715 35 H 2.836819 2.279377 6.220424 3.353466 4.120371 36 H 2.449983 7.227504 10.608647 6.054371 6.824087 37 H 4.422725 8.720419 11.371688 6.593290 7.268467 38 H 6.770983 10.804662 12.696545 8.003203 8.778364 39 H 7.117949 9.751464 9.779236 5.816485 7.441279 40 H 4.918264 7.366430 7.982965 3.637337 5.587974 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859636 4.504206 2.590779 5.982507 6.131597 43 H 7.345496 2.553446 4.506269 5.759951 5.464933 44 H 4.159675 2.309264 6.124347 3.357273 2.074354 45 H 3.480421 3.831557 6.766398 2.732966 2.038050 46 H 4.210527 4.649891 5.477963 2.605012 5.157844 47 H 3.467507 4.391936 6.575053 3.931238 5.952275 48 H 4.608123 3.475544 4.880063 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400925 6.393874 0.000000 9 N 9.142226 11.203782 7.629444 0.000000 10 C 1.320518 1.357098 5.688223 9.888987 0.000000 11 C 2.202635 1.319045 5.642847 11.302068 2.083065 12 C 2.424727 3.598270 3.370559 10.047389 3.463701 13 C 3.299930 4.399373 2.972982 10.018963 4.284465 14 C 4.596136 5.887071 2.477994 10.049374 5.713209 15 C 5.726450 6.913524 3.170732 10.356364 6.764269 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975389 8.007166 2.305106 7.757363 7.291864 18 C 5.188845 7.325046 1.377267 6.860368 6.489288 19 C 8.204608 10.327979 6.484382 1.161955 9.037737 20 C 5.575147 7.814143 2.460771 5.391484 6.785923 21 C 6.483065 8.741847 3.729970 4.830108 7.650601 22 C 7.210650 9.459021 4.874379 3.508066 8.265097 23 C 7.144420 9.339012 5.086785 2.591488 8.099689 24 C 6.326235 8.471419 4.247751 3.511161 7.281256 25 C 5.490087 7.670131 2.867025 4.833461 6.583592 26 C 4.052577 4.377408 4.430650 11.359822 4.677856 27 C 4.432761 4.465470 5.192094 11.536381 4.800250 28 C 5.526293 5.056429 6.541478 12.852869 5.662830 29 C 6.218777 5.539659 7.211680 13.937249 6.347819 30 C 5.954694 5.464533 6.689222 13.801456 6.255240 31 C 4.940238 4.905884 5.362568 12.578090 5.471462 32 H 2.099149 2.149025 6.299723 9.571882 1.081551 33 H 3.231344 2.146615 6.146488 12.253300 3.143435 34 H 3.187584 4.945558 1.946081 8.173044 4.307450 35 H 5.079537 6.140738 3.321554 10.945198 6.141514 36 H 6.842109 8.897582 3.348333 7.711057 8.143226 37 H 6.846116 9.068575 4.070291 5.634068 8.042562 38 H 8.040045 10.272252 5.833900 3.486967 9.063541 39 H 6.594147 8.614651 4.888423 3.493188 7.423899 40 H 5.084185 7.150361 2.517618 5.649187 6.152669 41 H 4.212673 4.502224 4.937285 10.732078 4.582508 42 H 7.168623 6.268566 8.285432 14.940518 7.177282 43 H 6.750380 6.149115 7.447539 14.710367 7.029461 44 H 3.252660 3.966344 4.092032 10.983497 4.115274 45 H 2.499608 4.181589 2.757107 9.226340 3.733251 46 H 5.616737 6.922449 2.988359 9.630075 6.632283 47 H 6.621224 7.907319 3.466594 10.528587 7.723576 48 H 6.082928 6.931982 4.178289 11.320450 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368280 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199300 4.781296 4.814823 3.912039 4.671500 18 C 6.650005 4.379663 4.270399 3.668768 4.344783 19 C 10.340043 8.969280 8.934655 8.918501 9.256057 20 C 7.357555 5.361036 5.284903 4.931625 5.474768 21 C 8.350017 6.404384 6.529779 6.143827 6.764961 22 C 9.225817 7.485373 7.597303 7.341603 7.878998 23 C 9.222011 7.678036 7.633461 7.540950 7.927149 24 C 8.330988 6.832316 6.601569 6.595641 6.864903 25 C 7.356199 5.632211 5.345054 5.233726 5.555863 26 C 3.298953 2.513350 1.523503 2.534426 2.996708 27 C 3.692850 3.577504 2.531399 3.620879 3.664965 28 C 4.364698 4.718062 3.806380 4.768735 4.660629 29 C 4.694480 5.077069 4.349244 5.121834 5.100191 30 C 4.385024 4.390930 3.847890 4.419906 4.641346 31 C 3.694939 3.108595 2.562015 3.122309 3.617986 32 H 3.127292 4.449468 5.211948 6.614543 7.613453 33 H 1.081274 2.862498 3.565367 4.867866 5.896554 34 H 4.319627 2.641009 1.922198 2.495930 3.092938 35 H 4.923267 2.742591 2.168247 1.093959 2.155181 36 H 8.120532 5.739797 5.874167 4.948421 5.670963 37 H 8.597242 6.555433 6.819579 6.309407 7.043495 38 H 10.066311 8.347854 8.559956 8.273908 8.859051 39 H 8.576124 7.290342 6.944130 7.072396 7.207126 40 H 6.800612 5.141333 4.625567 4.606928 4.781892 41 H 3.958459 3.814230 2.720999 3.861319 3.816826 42 H 5.527203 6.124726 5.433032 6.173280 6.065534 43 H 5.046039 5.072062 4.696866 5.094051 5.354551 44 H 2.737164 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037640 4.212890 2.775800 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719882 3.028176 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241450 5.756232 10.303395 6.767303 27 C 4.871779 7.237142 6.558568 10.544736 7.379528 28 C 6.126220 8.528821 7.910997 11.881653 8.759517 29 C 6.573415 8.982519 8.552613 12.926358 9.551941 30 C 5.866607 8.207751 7.960499 12.739927 9.094976 31 C 4.524245 6.845501 6.606869 11.496182 7.764935 32 H 6.725872 7.877736 6.987811 8.814032 7.070926 33 H 5.727960 7.630188 7.210909 11.262559 8.065113 34 H 2.456059 4.205522 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740812 2.728039 4.582952 2.161410 38 H 6.864644 5.070212 4.647975 2.671216 3.407150 39 H 6.181644 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029567 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783469 6.917246 42 H 7.638275 10.049647 9.629615 13.945281 10.622947 43 H 6.510040 8.764528 8.659180 13.630707 9.868274 44 H 3.390473 5.145671 5.013289 9.889707 6.133422 45 H 2.544598 3.911640 3.527754 8.134152 4.477008 46 H 2.764362 4.799054 4.188162 8.566958 5.082364 47 H 2.690591 4.481891 4.391374 9.420229 5.574244 48 H 3.434104 5.704713 5.401272 10.236032 6.523401 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038586 9.082109 9.040808 7.933348 6.720668 27 C 8.709876 9.620517 9.380326 8.159991 7.072494 28 C 10.092768 11.004219 10.740712 9.499060 8.435251 29 C 10.848337 11.859500 11.722824 10.536158 9.391069 30 C 10.325758 11.436388 11.462146 10.369954 9.136596 31 C 8.970650 10.104603 10.190682 9.150126 7.885590 32 H 7.840332 8.285844 8.018332 7.258262 6.753822 33 H 9.088054 10.046842 10.095861 9.184297 8.130675 34 H 5.124150 6.015092 5.859976 4.742207 3.554234 35 H 6.800223 8.070051 8.399888 7.542164 6.167029 36 H 2.929715 4.249395 5.271425 5.282826 4.286880 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265317 9.061301 8.689756 7.417627 6.431420 42 H 11.926111 12.926451 12.761293 11.554265 10.430801 43 H 11.052172 12.215055 12.324294 11.278364 10.012412 44 H 7.098531 8.256924 8.569988 7.791061 6.554329 45 H 5.418156 6.521658 6.823488 6.103221 4.910215 46 H 6.438658 7.423641 7.301228 6.143035 4.914265 47 H 6.771799 7.924897 8.077497 7.111210 5.801492 48 H 7.828306 8.929707 8.929452 7.816202 6.535068 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654286 5.645087 6.483802 7.257108 7.265005 33 H 3.118538 3.594332 4.004613 4.031080 3.601438 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295122 8.312986 9.599295 10.021855 9.202082 37 H 8.338103 9.150158 10.519362 11.160718 10.513813 38 H 10.060611 10.644246 12.029912 12.855607 12.386468 39 H 8.159313 8.201760 9.487596 10.617658 10.592975 40 H 5.900377 6.136354 7.477026 8.482203 8.319626 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962247 4.031722 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320382 3.653675 4.738868 5.444915 5.226995 47 H 4.006637 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240288 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514532 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937930 4.899528 0.000000 35 H 2.823113 7.116705 4.801451 3.496261 0.000000 36 H 7.842280 8.677249 8.558980 5.246693 5.201356 37 H 9.136134 8.297811 9.273434 5.652396 6.812375 38 H 11.039065 9.039934 10.892905 7.038700 8.940022 39 H 9.449559 7.314038 9.450756 5.027453 8.081440 40 H 7.127333 6.394773 7.532617 2.767168 5.623245 41 H 3.368335 5.285882 4.134770 3.165038 4.518033 42 H 3.389608 8.044747 4.798043 6.928784 6.055451 43 H 2.134963 8.058996 4.132731 6.554556 4.565495 44 H 2.791910 5.150434 2.706494 3.631944 2.574908 45 H 4.098063 4.579262 3.799994 2.544910 3.017907 46 H 4.248067 7.374733 6.209553 2.666748 3.061480 47 H 4.429977 8.567318 6.828813 3.905820 2.517677 48 H 3.069207 7.874695 5.717751 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310186 0.000000 38 H 4.711486 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757448 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816684 10.106684 7.357385 5.450559 42 H 11.084965 12.244063 13.927723 11.594707 9.501915 43 H 9.709096 11.156521 13.133651 11.554050 9.237560 44 H 6.037503 7.109274 9.066258 8.305781 6.107591 45 H 4.817784 5.517050 7.341608 6.676322 4.594765 46 H 5.810680 6.875703 8.450142 6.369276 4.032600 47 H 5.372567 6.960258 8.855924 7.529290 5.142382 48 H 6.701214 8.108447 9.920197 8.081941 5.695489 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492825 6.401572 6.062550 4.763049 4.394180 47 H 4.895080 6.879770 5.991000 4.921319 4.816774 48 H 3.550837 5.138579 4.553029 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433561411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000004 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2306 238. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000159 -0.000001180 -0.000000801 2 9 -0.000000099 -0.000000301 -0.000000211 3 9 0.000000995 0.000001384 0.000000624 4 8 0.000000276 0.000000386 0.000000193 5 7 -0.000000758 0.000000058 0.000000729 6 7 -0.000000947 0.000000623 0.000000630 7 7 -0.000000784 0.000000856 0.000001243 8 7 0.000000095 -0.000000346 -0.000000438 9 7 -0.000000318 0.000000126 0.000000156 10 6 -0.000000967 0.000000779 0.000001027 11 6 -0.000000873 0.000000464 0.000000818 12 6 -0.000000384 0.000000011 0.000000152 13 6 0.000000059 -0.000000025 0.000000024 14 6 0.000000343 -0.000000293 -0.000000447 15 6 0.000000852 -0.000000232 -0.000000592 16 6 0.000000194 -0.000000649 -0.000000440 17 6 -0.000000299 -0.000001108 -0.000000736 18 6 -0.000000121 -0.000000654 -0.000000569 19 6 -0.000000097 -0.000000052 0.000000138 20 6 -0.000000166 -0.000000512 -0.000000315 21 6 -0.000000430 -0.000000818 -0.000000321 22 6 -0.000000553 -0.000000596 -0.000000282 23 6 -0.000000203 -0.000000210 -0.000000025 24 6 0.000000156 0.000000065 0.000000019 25 6 0.000000154 -0.000000047 -0.000000197 26 6 0.000000304 0.000000290 0.000000094 27 6 0.000000587 0.000000733 0.000000312 28 6 0.000000796 0.000000969 0.000000317 29 6 0.000000676 0.000000735 0.000000296 30 6 0.000000390 0.000000318 0.000000058 31 6 0.000000239 0.000000103 -0.000000094 32 1 -0.000001170 0.000000986 0.000001299 33 1 -0.000000787 0.000000496 0.000000619 34 1 0.000000185 0.000000199 0.000000059 35 1 0.000000185 -0.000000562 -0.000000531 36 1 -0.000000397 -0.000001386 -0.000000937 37 1 -0.000000650 -0.000001140 -0.000000567 38 1 -0.000000704 -0.000000846 -0.000000327 39 1 0.000000348 0.000000420 0.000000162 40 1 0.000000387 0.000000131 -0.000000082 41 1 0.000000662 0.000000905 0.000000415 42 1 0.000000817 0.000000932 0.000000349 43 1 0.000000309 0.000000139 -0.000000039 44 1 -0.000000639 -0.000000285 0.000000071 45 1 -0.000000636 -0.000000299 0.000000052 46 1 0.000001046 0.000000020 -0.000000463 47 1 0.000001040 -0.000000510 -0.000000886 48 1 0.000001044 -0.000000075 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 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 0.000000196 RMS 0.000000040 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= -6.05D-11 DEPred=-2.33D-12 R= 2.59D+01 Trust test= 2.59D+01 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.19896896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A41 2.16197 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.782809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972135 6.683886 2 9 0 -2.022715 10.800293 2.799958 3 9 0 2.363352 9.401662 -0.057881 4 8 0 1.083665 8.433644 4.451398 5 7 0 1.115810 11.188028 5.100699 6 7 0 2.092487 10.915194 5.989040 7 7 0 2.736837 12.567167 4.584383 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757616 4.217057 11.984186 10 6 0 3.038578 11.766978 5.638121 11 6 0 1.518630 12.169509 4.271780 12 6 0 -0.113283 10.433299 5.104929 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349794 7.107173 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181504 7.280193 8.044546 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977500 4.699698 11.271013 20 6 0 0.126034 6.446916 8.681544 21 6 0 -0.110926 6.377376 10.061339 22 6 0 0.818098 5.803891 10.912873 23 6 0 2.015374 5.291672 10.394972 24 6 0 2.267398 5.364816 9.019367 25 6 0 1.329218 5.937617 8.175656 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278442 9.746375 0.649443 29 6 0 0.303694 10.525241 0.045847 30 6 0 -0.815980 10.874533 0.793108 31 6 0 -0.919922 10.436970 2.102815 32 1 0 3.979984 11.816109 6.168303 33 1 0 0.898799 12.558093 3.475561 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960742 4.132445 36 1 0 -2.731551 7.071916 8.950874 37 1 0 -1.022456 6.791997 10.479761 38 1 0 0.628960 5.756676 11.979923 39 1 0 3.195451 4.970127 8.619780 40 1 0 1.519426 5.989362 7.109480 41 1 0 1.954072 8.706416 2.404508 42 1 0 0.422936 10.848259 -0.982152 43 1 0 -1.610939 11.481373 0.373716 44 1 0 -0.936742 11.089840 4.817263 45 1 0 -0.268735 10.108207 6.135429 46 1 0 -0.459642 6.501018 3.633316 47 1 0 -2.235862 6.493283 3.632629 48 1 0 -1.352906 7.413218 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428742 3.910766 5.599858 2.830063 0.000000 6 N 5.889407 5.207527 6.239342 3.088715 1.348142 7 N 7.615178 5.381390 5.631210 4.453839 2.190054 8 N 2.554263 5.259071 7.418984 2.777165 4.355303 9 N 9.345456 12.692568 13.184668 9.037285 10.146722 10 C 7.175857 5.882715 6.204441 4.042414 2.078711 11 C 6.595903 4.072117 5.207733 3.765388 1.346356 12 C 4.081863 3.015544 5.818299 2.420415 1.442326 13 C 4.030190 2.884442 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840992 15 C 3.714431 3.809954 5.600357 2.946549 5.045223 16 C 1.736837 4.217763 7.161907 2.937455 4.248517 17 C 1.714132 6.318387 9.529201 4.990240 5.899974 18 C 2.541609 6.339327 8.787723 4.090027 5.314917 19 C 8.186566 11.574895 12.281266 8.002257 9.145332 20 C 3.981020 7.626406 9.492821 4.770564 6.023309 21 C 4.698409 8.714631 10.847440 6.093170 7.018206 22 C 6.072019 9.942517 11.648571 6.981174 7.928363 23 C 6.761972 10.214465 11.237226 6.787204 7.975309 24 C 6.292201 9.307552 9.934875 5.628966 7.112799 25 C 4.977262 7.986188 8.992228 4.490049 6.088326 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585367 4.078370 1.340210 4.026917 4.681719 29 C 7.825731 3.615655 2.348484 4.938827 5.162397 30 C 6.908513 2.342898 3.605784 4.790582 4.731324 31 C 5.588276 1.354314 4.064524 3.680152 3.700757 32 H 7.951309 6.957732 6.870838 4.772578 3.120538 33 H 6.798873 3.475851 4.959151 4.242347 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180704 35 H 2.836821 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227517 10.608647 6.054375 6.824105 37 H 4.422724 8.720455 11.371717 6.593324 7.268534 38 H 6.770982 10.804685 12.696565 8.003225 8.778402 39 H 7.117953 9.751432 9.779197 5.816442 7.441179 40 H 4.918270 7.366397 7.982923 3.637280 5.587866 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131606 43 H 7.345507 2.553446 4.506269 5.759951 5.464941 44 H 4.159709 2.309263 6.124344 3.357273 2.074355 45 H 3.480443 3.831553 6.766401 2.732968 2.038050 46 H 4.210514 4.649887 5.477953 2.605013 5.157841 47 H 3.467481 4.391937 6.575052 3.931240 5.952275 48 H 4.608108 3.475539 4.880065 3.343436 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400906 6.393855 0.000000 9 N 9.142181 11.203723 7.629445 0.000000 10 C 1.320518 1.357098 5.688201 9.888926 0.000000 11 C 2.202635 1.319046 5.642833 11.302025 2.083065 12 C 2.424727 3.598270 3.370553 10.047373 3.463701 13 C 3.299933 4.399370 2.972980 10.018957 4.284465 14 C 4.596134 5.887068 2.477995 10.049375 5.713206 15 C 5.726452 6.913521 3.170741 10.356380 6.764269 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975395 8.007179 2.305106 7.757366 7.291871 18 C 5.188836 7.325039 1.377267 6.860369 6.489277 19 C 8.204565 10.327924 6.484383 1.161955 9.037679 20 C 5.575126 7.814122 2.460772 5.391485 6.785897 21 C 6.483089 8.741872 3.729975 4.830108 7.650623 22 C 7.210660 9.459030 4.874382 3.508065 8.265104 23 C 7.144381 9.338966 5.086785 2.591488 8.099639 24 C 6.326149 8.471323 4.247748 3.511162 7.281154 25 C 5.490004 7.670043 2.867020 4.833462 6.583497 26 C 4.052587 4.377412 4.430648 11.359815 4.677865 27 C 4.432776 4.465471 5.192091 11.536374 4.800261 28 C 5.526310 5.056435 6.541477 12.852862 5.662846 29 C 6.218793 5.539672 7.211679 13.937242 6.347837 30 C 5.954707 5.464548 6.689222 13.801449 6.255256 31 C 4.940248 4.905895 5.362568 12.578084 5.471474 32 H 2.099149 2.149025 6.299698 9.571809 1.081551 33 H 3.231344 2.146615 6.146478 12.253261 3.143435 34 H 3.187574 4.945539 1.946078 8.173039 4.307435 35 H 5.079533 6.140740 3.321553 10.945197 6.141512 36 H 6.842119 8.897600 3.348333 7.711063 8.143237 37 H 6.846182 9.068647 4.070301 5.634066 8.042631 38 H 8.040081 10.272290 5.833905 3.486966 9.063578 39 H 6.594024 8.614510 4.888417 3.493190 7.423751 40 H 5.084055 7.150226 2.517609 5.649188 6.152525 41 H 4.212686 4.502219 4.937282 10.732071 4.582515 42 H 7.168640 6.268580 8.285431 14.940511 7.177301 43 H 6.750392 6.149133 7.447539 14.710361 7.029477 44 H 3.252659 3.966347 4.092032 10.983485 4.115275 45 H 2.499606 4.181590 2.757100 9.226327 3.733250 46 H 5.616738 6.922440 2.988372 9.630097 6.632278 47 H 6.621222 7.907316 3.466601 10.528604 7.723573 48 H 6.082936 6.931985 4.178297 11.320468 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199318 4.781314 4.814830 3.912039 4.671492 18 C 6.650003 4.379669 4.270401 3.668769 4.344785 19 C 10.340002 8.969265 8.934649 8.918502 9.256072 20 C 7.357541 5.361035 5.284903 4.931626 5.474775 21 C 8.350045 6.404414 6.529797 6.143833 6.764961 22 C 9.225831 7.485393 7.597315 7.341609 7.879001 23 C 9.221978 7.678025 7.633456 7.540952 7.927162 24 C 8.330911 6.832275 6.601546 6.595638 6.864924 25 C 7.356126 5.632169 5.345029 5.233723 5.555884 26 C 3.298954 2.513351 1.523504 2.534425 2.996706 27 C 3.692846 3.577505 2.531400 3.620878 3.664963 28 C 4.364698 4.718063 3.806380 4.768735 4.660626 29 C 4.694486 5.077069 4.349244 5.121834 5.100188 30 C 4.385034 4.390930 3.847891 4.419906 4.641343 31 C 3.694947 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862499 3.565362 4.867867 5.896550 34 H 4.319611 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120555 5.739818 5.874175 4.948421 5.670952 37 H 8.597313 6.555494 6.819614 6.309419 7.043488 38 H 10.066351 8.347890 8.559978 8.273916 8.859049 39 H 8.576009 7.290278 6.944091 7.072390 7.207154 40 H 6.800497 5.141259 4.625520 4.606920 4.781924 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065530 43 H 5.046052 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169094 46 H 6.037630 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862121 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401721 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241456 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379526 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573417 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960502 12.739920 9.094976 31 C 4.524248 6.845509 6.606873 11.496176 7.764936 32 H 6.725864 7.877738 6.987795 8.813962 7.070894 33 H 5.727965 7.630211 7.210912 11.262524 8.065104 34 H 2.456058 4.205525 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826292 2.740804 2.728041 4.582951 2.161411 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137726 6.282736 9.783461 6.917243 42 H 7.638276 10.049650 9.629616 13.945274 10.622946 43 H 6.510044 8.764536 8.659184 13.630701 9.868275 44 H 3.390484 5.145697 5.013301 9.889697 6.133425 45 H 2.544599 3.911659 3.527760 8.134140 4.477007 46 H 2.764363 4.799048 4.188167 8.566978 5.082376 47 H 2.690587 4.481873 4.391372 9.420245 5.574248 48 H 3.434104 5.704705 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040803 7.933325 6.720645 27 C 8.709892 9.620529 9.380321 8.159967 7.072471 28 C 10.092784 11.004231 10.740707 9.499037 8.435229 29 C 10.848353 11.859512 11.722819 10.536136 9.391048 30 C 10.325775 11.436401 11.462141 10.369933 9.136576 31 C 8.970668 10.104616 10.190678 9.150106 7.885569 32 H 7.840350 8.285845 8.018273 7.258146 6.753717 33 H 9.088084 10.046859 10.095834 9.184229 8.130612 34 H 5.124166 6.015104 5.859971 4.742183 3.554206 35 H 6.800229 8.070055 8.399888 7.542159 6.167023 36 H 2.929709 4.249392 5.271430 5.282837 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265332 9.061312 8.689750 7.417602 6.431395 42 H 11.926127 12.926462 12.761288 11.554244 10.430781 43 H 11.052189 12.215068 12.324290 11.278344 10.012394 44 H 7.098565 8.256948 8.569981 7.791026 6.554294 45 H 5.418189 6.521680 6.823479 6.103181 4.910173 46 H 6.438662 7.423648 7.301247 6.143064 4.914294 47 H 6.771787 7.924891 8.077510 7.111240 5.801521 48 H 7.828308 8.929712 8.929467 7.816223 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645101 6.483822 7.257129 7.265023 33 H 3.118533 3.594318 4.004601 4.031076 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338137 9.150189 10.519393 11.160750 10.513847 38 H 10.060633 10.644267 12.029934 12.855628 12.386490 39 H 8.159276 8.201720 9.487557 10.617621 10.592940 40 H 5.900334 6.136310 7.476985 8.482165 8.319590 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653666 4.738858 5.444905 5.226987 47 H 4.006636 4.726723 5.642016 5.964146 5.410573 48 H 2.663788 3.188634 3.929217 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433458 4.937914 4.899512 0.000000 35 H 2.823116 7.116702 4.801457 3.496261 0.000000 36 H 7.842289 8.677255 8.559008 5.246696 5.201355 37 H 9.136169 8.297878 9.273505 5.652426 6.812386 38 H 11.039088 9.039968 10.892945 7.038720 8.940028 39 H 9.449524 7.313870 9.450652 5.027415 8.081431 40 H 7.127295 6.394618 7.532514 2.767109 5.623235 41 H 3.368335 5.285893 4.134751 3.165038 4.518034 42 H 3.389608 8.044771 4.798039 6.928784 6.055454 43 H 2.134963 8.059015 4.132742 6.554557 4.565498 44 H 2.791908 5.150434 2.706499 3.631943 2.574910 45 H 4.098062 4.579260 3.799997 2.544909 3.017898 46 H 4.248060 7.374729 6.209541 2.666757 3.061480 47 H 4.429978 8.567314 6.828813 3.905824 2.517679 48 H 3.069204 7.874702 5.717749 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310164 0.000000 38 H 4.711478 2.459583 0.000000 39 H 6.297340 4.956761 4.300709 0.000000 40 H 4.757463 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816714 10.106704 7.357342 5.450511 42 H 11.084969 12.244096 13.927744 11.594670 9.501878 43 H 9.709105 11.156555 13.133673 11.554017 9.237527 44 H 6.037531 7.109338 9.066298 8.305724 6.107528 45 H 4.817805 5.517116 7.341647 6.676261 4.594691 46 H 5.810672 6.875699 8.450145 6.369314 4.032644 47 H 5.372546 6.960230 8.855909 7.529333 5.142433 48 H 6.701203 8.108444 9.920199 8.081968 5.695517 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492816 6.401562 6.062542 4.763050 4.394181 47 H 4.895078 6.879770 5.991001 4.921322 4.816771 48 H 3.550842 5.138577 4.553024 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435425976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000016 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2870 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3253 382. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000033 -0.000001110 -0.000000892 2 9 0.000000014 -0.000000385 -0.000000266 3 9 0.000001099 0.000001369 0.000000549 4 8 0.000000269 0.000000324 0.000000080 5 7 -0.000000745 0.000000632 0.000000268 6 7 -0.000000607 0.000000120 0.000000942 7 7 -0.000001271 0.000000725 0.000001019 8 7 0.000000135 -0.000000445 -0.000000267 9 7 -0.000000184 0.000000141 0.000000184 10 6 -0.000001114 0.000000927 0.000001107 11 6 -0.000000598 0.000000620 0.000000799 12 6 -0.000000642 -0.000000292 0.000000169 13 6 0.000000169 0.000000268 -0.000000042 14 6 0.000000236 -0.000000468 -0.000000383 15 6 0.000000981 -0.000000173 -0.000000581 16 6 -0.000000017 -0.000000484 -0.000000644 17 6 -0.000000209 -0.000001121 -0.000000796 18 6 -0.000000085 -0.000000705 -0.000000355 19 6 -0.000000068 -0.000000278 0.000000364 20 6 -0.000000093 -0.000000530 -0.000000300 21 6 -0.000000487 -0.000000685 -0.000000632 22 6 -0.000000549 -0.000000567 -0.000000180 23 6 -0.000000292 -0.000000070 -0.000000207 24 6 0.000000090 0.000000108 -0.000000247 25 6 0.000000017 -0.000000102 -0.000000069 26 6 0.000000299 0.000000313 0.000000125 27 6 0.000000597 0.000000752 0.000000279 28 6 0.000000692 0.000000936 0.000000540 29 6 0.000000663 0.000000783 0.000000230 30 6 0.000000408 0.000000299 0.000000052 31 6 0.000000168 0.000000103 0.000000110 32 1 -0.000001153 0.000000978 0.000001325 33 1 -0.000000706 0.000000382 0.000000780 34 1 0.000000162 0.000000188 0.000000109 35 1 0.000000160 -0.000000593 -0.000000548 36 1 -0.000000343 -0.000001435 -0.000000916 37 1 -0.000000650 -0.000001067 -0.000000549 38 1 -0.000000672 -0.000000816 -0.000000240 39 1 0.000000348 0.000000349 0.000000191 40 1 0.000000351 0.000000103 -0.000000090 41 1 0.000000671 0.000000917 0.000000390 42 1 0.000000810 0.000000929 0.000000346 43 1 0.000000309 0.000000129 -0.000000044 44 1 -0.000000586 -0.000000272 0.000000037 45 1 -0.000000618 -0.000000237 0.000000166 46 1 0.000001003 0.000000014 -0.000000483 47 1 0.000001015 -0.000000508 -0.000000889 48 1 0.000001054 -0.000000066 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001435 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000070 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=-1.78D-11 R=-8.93D-01 Trust test=-8.93D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-9.54876849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -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 0.000412 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.106221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961275 7.972166 6.683893 2 9 0 -2.022722 10.800267 2.799952 3 9 0 2.363380 9.401698 -0.057864 4 8 0 1.083677 8.433653 4.451405 5 7 0 1.115784 11.188049 5.100695 6 7 0 2.092476 10.915226 5.989024 7 7 0 2.736775 12.567230 4.584379 8 7 0 -0.483738 7.382279 6.488680 9 7 0 3.757590 4.216993 11.984179 10 6 0 3.038543 11.767036 5.638106 11 6 0 1.518574 12.169547 4.271783 12 6 0 -0.113295 10.433296 5.104931 13 6 0 -0.057440 9.194437 4.170708 14 6 0 -1.348422 8.333680 4.370282 15 6 0 -1.349756 7.107153 3.450946 16 6 0 -1.467929 7.888962 5.800945 17 6 0 -2.181488 7.280225 8.044555 18 6 0 -0.860934 7.037303 7.767577 19 6 0 2.977477 4.699644 11.271009 20 6 0 0.126037 6.446909 8.681544 21 6 0 -0.110878 6.377465 10.061351 22 6 0 0.818137 5.803965 10.912884 23 6 0 2.015359 5.291635 10.394969 24 6 0 2.267340 5.364685 9.019350 25 6 0 1.329169 5.937502 8.175640 26 6 0 0.054302 9.652227 2.721915 27 6 0 1.172058 9.309967 1.960964 28 6 0 1.278461 9.746395 0.649454 29 6 0 0.303706 10.525249 0.045853 30 6 0 -0.815977 10.874525 0.793109 31 6 0 -0.919920 10.436960 2.102814 32 1 0 3.979953 11.816183 6.168280 33 1 0 0.898727 12.558125 3.475573 34 1 0 0.937445 8.020065 5.322186 35 1 0 -2.212714 8.960714 4.132430 36 1 0 -2.731529 7.071962 8.950889 37 1 0 -1.022364 6.792176 10.479780 38 1 0 0.629036 5.756825 11.979944 39 1 0 3.195353 4.969909 8.619753 40 1 0 1.519341 5.989175 7.109454 41 1 0 1.954096 8.706443 2.404521 42 1 0 0.422949 10.848269 -0.982145 43 1 0 -1.610942 11.481355 0.373712 44 1 0 -0.936766 11.089823 4.817267 45 1 0 -0.268738 10.108203 6.135433 46 1 0 -0.459602 6.501006 3.633331 47 1 0 -2.235822 6.493257 3.632618 48 1 0 -1.352855 7.413194 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895308 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643126 4.240032 4.786257 0.000000 5 N 5.428704 3.910756 5.599846 2.830071 0.000000 6 N 5.889384 5.207518 6.239312 3.088713 1.348142 7 N 7.615139 5.381370 5.631202 4.453860 2.190053 8 N 2.554264 5.259071 7.418987 2.777170 4.355325 9 N 9.345453 12.692578 13.184680 9.037296 10.146778 10 C 7.175829 5.882700 6.204414 4.042425 2.078711 11 C 6.595857 4.072099 5.207737 3.765408 1.346356 12 C 4.081822 3.015544 5.818296 2.420416 1.442327 13 C 4.030173 2.884440 4.876900 1.399904 2.493155 14 C 2.843376 3.000778 5.875935 2.435505 3.840994 15 C 3.714457 3.809957 5.600363 2.946543 5.045223 16 C 1.736837 4.217754 7.161909 2.937455 4.248517 17 C 1.714133 6.318367 9.529201 4.990234 5.899949 18 C 2.541608 6.339318 8.787724 4.090026 5.314919 19 C 8.186563 11.574904 12.281278 8.002269 9.145386 20 C 3.981019 7.626402 9.492825 4.770567 6.023328 21 C 4.698409 8.714599 10.847417 6.093141 7.018157 22 C 6.072019 9.942494 11.648553 6.981153 7.928335 23 C 6.761968 10.214470 11.237235 6.787213 7.975354 24 C 6.292196 9.307583 9.934914 5.629010 7.112911 25 C 4.977256 7.986218 8.992266 4.490097 6.088437 26 C 5.254863 2.374472 3.622399 2.352800 3.023920 27 C 6.417181 3.623743 2.345918 2.641596 3.658998 28 C 7.585362 4.078369 1.340210 4.026917 4.681706 29 C 7.825721 3.615655 2.348485 4.938827 5.162383 30 C 6.908498 2.342898 3.605784 4.790581 4.731310 31 C 5.588258 1.354314 4.064524 3.680151 3.700745 32 H 7.951287 6.957717 6.870802 4.772586 3.120538 33 H 6.798819 3.475829 4.959175 4.242371 2.136643 34 H 4.129959 4.780563 5.734731 0.975039 3.180721 35 H 2.836818 2.279375 6.220423 3.353466 4.120372 36 H 2.449984 7.227496 10.608648 6.054367 6.824074 37 H 4.422726 8.720394 11.371667 6.593267 7.268420 38 H 6.770984 10.804646 12.696530 8.003188 8.778336 39 H 7.117947 9.751486 9.779263 5.816514 7.441347 40 H 4.918260 7.366453 7.982993 3.637376 5.588046 41 H 6.558435 4.511712 2.591184 2.240932 3.759054 42 H 8.859632 4.504206 2.590779 5.982507 6.131591 43 H 7.345488 2.553446 4.506269 5.759951 5.464928 44 H 4.159653 2.309264 6.124348 3.357273 2.074354 45 H 3.480405 3.831559 6.766397 2.732965 2.038051 46 H 4.210535 4.649894 5.477971 2.605011 5.157846 47 H 3.467526 4.391934 6.575055 3.931237 5.952276 48 H 4.608133 3.475547 4.880063 3.343423 5.256156 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400937 6.393886 0.000000 9 N 9.142254 11.203819 7.629444 0.000000 10 C 1.320518 1.357098 5.688236 9.889025 0.000000 11 C 2.202635 1.319045 5.642856 11.302095 2.083065 12 C 2.424727 3.598270 3.370562 10.047399 3.463701 13 C 3.299928 4.399375 2.972984 10.018968 4.284465 14 C 4.596138 5.887072 2.477993 10.049373 5.713211 15 C 5.726449 6.913526 3.170726 10.356354 6.764270 16 C 4.676551 6.406696 1.303203 8.889420 5.947627 17 C 5.975383 8.007156 2.305106 7.757362 7.291858 18 C 5.188850 7.325049 1.377267 6.860368 6.489294 19 C 8.204636 10.328014 6.484383 1.161955 9.037774 20 C 5.575159 7.814156 2.460771 5.391484 6.785938 21 C 6.483046 8.741827 3.729967 4.830109 7.650583 22 C 7.210640 9.459012 4.874376 3.508067 8.265089 23 C 7.144443 9.339040 5.086784 2.591488 8.099720 24 C 6.326291 8.471481 4.247754 3.511161 7.281323 25 C 5.490143 7.670189 2.867028 4.833461 6.583655 26 C 4.052570 4.377405 4.430651 11.359826 4.677851 27 C 4.432752 4.465467 5.192095 11.536386 4.800242 28 C 5.526282 5.056423 6.541479 12.852873 5.662820 29 C 6.218767 5.539650 7.211681 13.937253 6.347808 30 C 5.954686 5.464524 6.689222 13.801460 6.255230 31 C 4.940232 4.905877 5.362569 12.578094 5.471455 32 H 2.099149 2.149024 6.299738 9.571928 1.081551 33 H 3.231344 2.146615 6.146494 12.253324 3.143435 34 H 3.187590 4.945569 1.946083 8.173048 4.307460 35 H 5.079540 6.140738 3.321555 10.945199 6.141515 36 H 6.842101 8.897569 3.348333 7.711055 8.143217 37 H 6.846069 9.068524 4.070285 5.634070 8.042512 38 H 8.040018 10.272223 5.833897 3.486969 9.063513 39 H 6.594231 8.614745 4.888427 3.493187 7.423998 40 H 5.084273 7.150451 2.517624 5.649188 6.152765 41 H 4.212664 4.502226 4.937287 10.732083 4.582502 42 H 7.168612 6.268556 8.285433 14.940522 7.177269 43 H 6.750373 6.149104 7.447539 14.710372 7.029450 44 H 3.252661 3.966343 4.092033 10.983505 4.115274 45 H 2.499610 4.181589 2.757113 9.226348 3.733251 46 H 5.616737 6.922455 2.988351 9.630061 6.632286 47 H 6.621225 7.907320 3.466590 10.528577 7.723578 48 H 6.082923 6.931980 4.178283 11.320439 6.979492 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368282 1.552632 0.000000 14 C 4.789911 2.544334 1.564406 0.000000 15 C 5.876132 3.915064 2.558298 1.532823 0.000000 16 C 5.438837 2.965316 2.520201 1.502948 2.479453 17 C 7.199288 4.781283 4.814818 3.912039 4.671506 18 C 6.650005 4.379659 4.270397 3.668767 4.344782 19 C 10.340069 8.969290 8.934660 8.918501 9.256048 20 C 7.357563 5.361037 5.284904 4.931624 5.474764 21 C 8.349996 6.404363 6.529766 6.143822 6.764962 22 C 9.225805 7.485359 7.597294 7.341600 7.878996 23 C 9.222032 7.678043 7.633464 7.540949 7.927140 24 C 8.331038 6.832344 6.601585 6.595642 6.864889 25 C 7.356247 5.632240 5.345071 5.233729 5.555849 26 C 3.298952 2.513350 1.523503 2.534426 2.996709 27 C 3.692851 3.577503 2.531399 3.620879 3.664967 28 C 4.364697 4.718061 3.806379 4.768736 4.660631 29 C 4.694476 5.077068 4.349244 5.121834 5.100194 30 C 4.385018 4.390929 3.847890 4.419905 4.641348 31 C 3.694934 3.108595 2.562015 3.122308 3.617987 32 H 3.127292 4.449468 5.211947 6.614545 7.613453 33 H 1.081274 2.862498 3.565370 4.867865 5.896556 34 H 4.319637 2.641011 1.922199 2.495930 3.092933 35 H 4.923266 2.742593 2.168247 1.093959 2.155181 36 H 8.120517 5.739783 5.874162 4.948422 5.670971 37 H 8.597192 6.555391 6.819554 6.309399 7.043500 38 H 10.066282 8.347828 8.559941 8.273904 8.859052 39 H 8.576201 7.290386 6.944156 7.072401 7.207107 40 H 6.800690 5.141384 4.625599 4.606933 4.781869 41 H 3.958463 3.814229 2.720999 3.861320 3.816828 42 H 5.527198 6.124725 5.433032 6.173280 6.065536 43 H 5.046032 5.072062 4.696865 5.094050 5.354552 44 H 2.737162 1.091734 2.187177 2.822336 4.230727 45 H 3.304061 1.091687 2.177099 2.725878 4.169097 46 H 6.037645 4.212890 2.775802 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238381 2.824817 2.172975 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609412 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719880 3.028178 2.501873 3.717028 1.401720 22 C 5.975386 4.405043 3.772713 2.451638 2.423069 23 C 6.323327 5.205042 4.268912 1.429535 2.800004 24 C 5.539164 4.940808 3.761740 2.452864 2.422911 25 C 4.155855 3.760957 2.484478 3.718941 1.401057 26 C 3.860922 6.241446 5.756231 10.303400 6.767303 27 C 4.871780 7.237140 6.558568 10.544740 7.379529 28 C 6.126220 8.528819 7.910997 11.881657 8.759518 29 C 6.573415 8.982516 8.552612 12.926363 9.551941 30 C 5.866605 8.207746 7.960496 12.739931 9.094976 31 C 4.524243 6.845496 6.606866 11.496186 7.764935 32 H 6.725877 7.877733 6.987820 8.814075 7.070945 33 H 5.727957 7.630173 7.210906 11.262581 8.065118 34 H 2.456058 4.205520 3.190599 7.111640 3.797168 35 H 2.118325 4.257904 4.329101 9.800720 5.699422 36 H 3.490891 1.080445 2.213719 6.603302 2.937503 37 H 4.826278 2.740817 2.728038 4.582954 2.161409 38 H 6.864641 5.070215 4.647975 2.671216 3.407150 39 H 6.181646 5.880376 4.631824 2.673887 3.406765 40 H 3.774278 4.029560 2.682799 4.594299 2.149949 41 H 4.890218 7.137726 6.282738 9.783474 6.917247 42 H 7.638274 10.049644 9.629613 13.945286 10.622947 43 H 6.510038 8.764522 8.659177 13.630711 9.868273 44 H 3.390466 5.145654 5.013281 9.889715 6.133419 45 H 2.544597 3.911626 3.527749 8.134160 4.477008 46 H 2.764362 4.799059 4.188158 8.566944 5.082356 47 H 2.690594 4.481903 4.391377 9.420221 5.574242 48 H 3.434104 5.704719 5.401270 10.236022 6.523396 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787008 2.424588 1.400414 0.000000 25 C 2.413132 2.787740 2.411104 1.385688 0.000000 26 C 8.038574 9.082100 9.040811 7.933363 6.720684 27 C 8.709865 9.620509 9.380329 8.160006 7.072510 28 C 10.092757 11.004211 10.740715 9.499075 8.435266 29 C 10.848326 11.859491 11.722827 10.536172 9.391083 30 C 10.325746 11.436379 11.462148 10.369967 9.136609 31 C 8.970638 10.104594 10.190685 9.150140 7.885603 32 H 7.840316 8.285838 8.018369 7.258338 6.753891 33 H 9.088032 10.046829 10.095879 9.184342 8.130717 34 H 5.124138 6.015084 5.859979 4.742223 3.554253 35 H 6.800220 8.070049 8.399889 7.542168 6.167033 36 H 2.929720 4.249397 5.271421 5.282819 4.286873 37 H 1.085300 2.133445 3.389186 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406649 2.155756 1.084773 2.148515 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265307 9.061293 8.689760 7.417643 6.431438 42 H 11.926100 12.926442 12.761296 11.554280 10.430815 43 H 11.052159 12.215046 12.324296 11.278377 10.012424 44 H 7.098508 8.256908 8.569993 7.791085 6.554353 45 H 5.418132 6.521641 6.823494 6.103248 4.910245 46 H 6.438657 7.423636 7.301216 6.143015 4.914245 47 H 6.771809 7.924902 8.077489 7.111190 5.801472 48 H 7.828305 8.929703 8.929443 7.816187 6.535055 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654280 5.645077 6.483789 7.257094 7.264993 33 H 3.118541 3.594339 4.004618 4.031081 3.601435 34 H 3.194575 3.607867 4.993089 5.875139 5.633380 35 H 2.758098 4.036573 4.993668 5.047796 4.094462 36 H 7.295118 8.312984 9.599294 10.021852 9.202076 37 H 8.338080 9.150135 10.519340 11.160695 10.513789 38 H 10.060596 10.644231 12.029897 12.855592 12.386453 39 H 8.159338 8.201786 9.487622 10.617683 10.592999 40 H 5.900406 6.136385 7.477054 8.482228 8.319650 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146659 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727527 3.971586 4.907412 4.962248 4.031724 45 H 3.458956 4.487679 5.711453 6.130628 5.424680 46 H 3.320387 3.653682 4.738876 5.444922 5.227001 47 H 4.006637 4.726725 5.642018 5.964146 5.410572 48 H 2.663787 3.188630 3.929215 4.240289 3.854513 31 32 33 34 35 31 C 0.000000 32 H 6.514524 0.000000 33 H 3.113082 4.158738 0.000000 34 H 4.433457 4.937939 4.899537 0.000000 35 H 2.823111 7.116707 4.801447 3.496262 0.000000 36 H 7.842274 8.677242 8.558961 5.246690 5.201356 37 H 9.136109 8.297762 9.273384 5.652374 6.812367 38 H 11.039050 9.039906 10.892875 7.038687 8.940019 39 H 9.449583 7.314150 9.450825 5.027479 8.081447 40 H 7.127358 6.394876 7.532686 2.767209 5.623251 41 H 3.368335 5.285874 4.134780 3.165038 4.518034 42 H 3.389609 8.044732 4.798043 6.928783 6.055449 43 H 2.134963 8.058985 4.132725 6.554556 4.565492 44 H 2.791911 5.150433 2.706490 3.631945 2.574908 45 H 4.098065 4.579263 3.799992 2.544911 3.017913 46 H 4.248071 7.374735 6.209560 2.666742 3.061481 47 H 4.429976 8.567321 6.828812 3.905817 2.517675 48 H 3.069209 7.874689 5.717752 3.760560 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.310202 0.000000 38 H 4.711492 2.459587 0.000000 39 H 6.297318 4.956763 4.300710 0.000000 40 H 4.757437 4.296996 4.956642 2.475666 0.000000 41 H 8.214715 8.816663 10.106669 7.357413 5.450592 42 H 11.084963 12.244041 13.927707 11.594731 9.501939 43 H 9.709090 11.156497 13.133635 11.554073 9.237583 44 H 6.037483 7.109229 9.066231 8.305821 6.107634 45 H 4.817769 5.517004 7.341580 6.676364 4.594816 46 H 5.810685 6.875706 8.450141 6.369251 4.032570 47 H 5.372582 6.960277 8.855936 7.529261 5.142348 48 H 6.701222 8.108450 9.920196 8.081923 5.695469 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456336 5.961573 4.511429 0.000000 45 H 4.563510 7.189301 6.073260 1.774091 0.000000 46 H 3.492831 6.401579 6.062556 4.763048 4.394180 47 H 4.895082 6.879770 5.990998 4.921316 4.816777 48 H 3.550834 5.138581 4.553032 4.418676 4.730499 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312749 0.0724247 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0432638191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000029 0.000022 -0.000029 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 -0.000001223 -0.000000813 2 9 -0.000000123 -0.000000256 -0.000000205 3 9 0.000000941 0.000001395 0.000000663 4 8 0.000000280 0.000000450 0.000000261 5 7 -0.000000780 -0.000000071 0.000000730 6 7 -0.000001060 0.000000786 0.000000747 7 7 -0.000000884 0.000000849 0.000001314 8 7 0.000000112 -0.000000342 -0.000000468 9 7 -0.000000283 0.000000004 0.000000271 10 6 -0.000000728 0.000000727 0.000000922 11 6 -0.000000919 0.000000537 0.000000720 12 6 -0.000000344 0.000000154 0.000000116 13 6 -0.000000027 -0.000000272 0.000000039 14 6 0.000000434 -0.000000155 -0.000000438 15 6 0.000000722 -0.000000290 -0.000000625 16 6 0.000000103 -0.000000648 -0.000000427 17 6 -0.000000216 -0.000001091 -0.000000766 18 6 -0.000000124 -0.000000719 -0.000000448 19 6 -0.000000380 0.000000320 -0.000000282 20 6 -0.000000149 -0.000000491 -0.000000487 21 6 -0.000000385 -0.000000881 -0.000000213 22 6 -0.000000460 -0.000000648 -0.000000320 23 6 -0.000000061 -0.000000366 0.000000057 24 6 0.000000112 0.000000049 0.000000222 25 6 0.000000221 -0.000000035 -0.000000125 26 6 0.000000316 0.000000309 -0.000000008 27 6 0.000000541 0.000000735 0.000000372 28 6 0.000000867 0.000000985 0.000000184 29 6 0.000000681 0.000000708 0.000000334 30 6 0.000000352 0.000000328 0.000000110 31 6 0.000000273 0.000000084 -0.000000208 32 1 -0.000001149 0.000000970 0.000001329 33 1 -0.000000742 0.000000484 0.000000677 34 1 0.000000214 0.000000193 0.000000047 35 1 0.000000241 -0.000000558 -0.000000505 36 1 -0.000000445 -0.000001350 -0.000000933 37 1 -0.000000662 -0.000001157 -0.000000547 38 1 -0.000000722 -0.000000840 -0.000000381 39 1 0.000000287 0.000000461 0.000000163 40 1 0.000000405 0.000000119 -0.000000054 41 1 0.000000647 0.000000906 0.000000426 42 1 0.000000826 0.000000934 0.000000343 43 1 0.000000314 0.000000139 -0.000000039 44 1 -0.000000642 -0.000000317 0.000000120 45 1 -0.000000638 -0.000000339 0.000000006 46 1 0.000001087 0.000000018 -0.000000449 47 1 0.000001080 -0.000000502 -0.000000887 48 1 0.000001040 -0.000000091 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 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 0.000000413 RMS 0.000000071 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= 3.96D-11 DEPred=-5.11D-11 R=-7.75D-01 Trust test=-7.75D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.00966119D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49811 0.50189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 -0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 0.00000 2.59078 R30 2.04174 0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.12425 -0.00000 -0.00000 0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 -0.00000 0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 -0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 -0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 -0.00000 0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 -0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.902184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961284 7.972151 6.683890 2 9 0 -2.022719 10.800280 2.799955 3 9 0 2.363366 9.401680 -0.057872 4 8 0 1.083671 8.433649 4.451401 5 7 0 1.115797 11.188039 5.100697 6 7 0 2.092482 10.915211 5.989032 7 7 0 2.736805 12.567200 4.584380 8 7 0 -0.483742 7.382289 6.488683 9 7 0 3.757603 4.217024 11.984183 10 6 0 3.038560 11.767008 5.638113 11 6 0 1.518602 12.169529 4.271781 12 6 0 -0.113289 10.433298 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348429 8.333688 4.370285 15 6 0 -1.349775 7.107163 3.450947 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280209 8.044551 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977488 4.699670 11.271011 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110902 6.377420 10.061345 22 6 0 0.818117 5.803927 10.912879 23 6 0 2.015366 5.291653 10.394970 24 6 0 2.267369 5.364750 9.019358 25 6 0 1.329193 5.937559 8.175648 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172049 9.309959 1.960960 28 6 0 1.278452 9.746385 0.649449 29 6 0 0.303700 10.525244 0.045850 30 6 0 -0.815978 10.874529 0.793108 31 6 0 -0.919921 10.436965 2.102814 32 1 0 3.979969 11.816148 6.168290 33 1 0 0.898761 12.558109 3.475567 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960728 4.132438 36 1 0 -2.731540 7.071940 8.950882 37 1 0 -1.022410 6.792086 10.479771 38 1 0 0.628998 5.756749 11.979934 39 1 0 3.195402 4.970017 8.619767 40 1 0 1.519384 5.989268 7.109467 41 1 0 1.954084 8.706430 2.404515 42 1 0 0.422943 10.848264 -0.982148 43 1 0 -1.610940 11.481364 0.373714 44 1 0 -0.936755 11.089831 4.817266 45 1 0 -0.268736 10.108205 6.135431 46 1 0 -0.459622 6.501012 3.633324 47 1 0 -2.235842 6.493269 3.632624 48 1 0 -1.352881 7.413205 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895321 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786256 0.000000 5 N 5.428723 3.910760 5.599852 2.830068 0.000000 6 N 5.889396 5.207522 6.239327 3.088715 1.348142 7 N 7.615158 5.381379 5.631206 4.453850 2.190053 8 N 2.554263 5.259071 7.418986 2.777167 4.355315 9 N 9.345455 12.692573 13.184675 9.037291 10.146752 10 C 7.175843 5.882707 6.204427 4.042420 2.078711 11 C 6.595880 4.072108 5.207735 3.765398 1.346356 12 C 4.081842 3.015544 5.818298 2.420415 1.442326 13 C 4.030181 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714444 3.809956 5.600360 2.946546 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318377 9.529201 4.990237 5.899962 18 C 2.541608 6.339323 8.787724 4.090027 5.314919 19 C 8.186564 11.574900 12.281272 8.002263 9.145360 20 C 3.981020 7.626404 9.492823 4.770566 6.023320 21 C 4.698409 8.714615 10.847429 6.093156 7.018182 22 C 6.072019 9.942506 11.648562 6.981164 7.928350 23 C 6.761970 10.214468 11.237230 6.787209 7.975333 24 C 6.292199 9.307568 9.934895 5.628988 7.112856 25 C 4.977259 7.986203 8.992247 4.490073 6.088383 26 C 5.254869 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825726 3.615655 2.348484 4.938827 5.162390 30 C 6.908505 2.342898 3.605784 4.790581 4.731317 31 C 5.588267 1.354314 4.064524 3.680152 3.700751 32 H 7.951298 6.957724 6.870819 4.772582 3.120538 33 H 6.798846 3.475839 4.959164 4.242360 2.136643 34 H 4.129962 4.780563 5.734731 0.975039 3.180713 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227506 10.608648 6.054371 6.824089 37 H 4.422725 8.720425 11.371692 6.593296 7.268478 38 H 6.770983 10.804666 12.696548 8.003207 8.778370 39 H 7.117950 9.751459 9.779230 5.816478 7.441264 40 H 4.918265 7.366425 7.982958 3.637328 5.587957 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131598 43 H 7.345497 2.553446 4.506269 5.759951 5.464934 44 H 4.159680 2.309264 6.124347 3.357273 2.074354 45 H 3.480424 3.831557 6.766399 2.732966 2.038050 46 H 4.210525 4.649891 5.477962 2.605012 5.157843 47 H 3.467504 4.391936 6.575054 3.931238 5.952275 48 H 4.608121 3.475543 4.880064 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400923 6.393872 0.000000 9 N 9.142220 11.203774 7.629444 0.000000 10 C 1.320518 1.357098 5.688220 9.888978 0.000000 11 C 2.202635 1.319045 5.642845 11.302062 2.083065 12 C 2.424727 3.598270 3.370558 10.047387 3.463701 13 C 3.299931 4.399372 2.972982 10.018963 4.284465 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726451 6.913524 3.170733 10.356366 6.764270 16 C 4.676547 6.406695 1.303203 8.889421 5.947623 17 C 5.975390 8.007167 2.305106 7.757364 7.291865 18 C 5.188844 7.325045 1.377267 6.860369 6.489287 19 C 8.204602 10.327971 6.484383 1.161955 9.037729 20 C 5.575144 7.814140 2.460772 5.391485 6.785919 21 C 6.483069 8.741851 3.729971 4.830108 7.650605 22 C 7.210652 9.459023 4.874379 3.508066 8.265099 23 C 7.144414 9.339005 5.086785 2.591488 8.099682 24 C 6.326222 8.471404 4.247751 3.511162 7.281241 25 C 5.490075 7.670118 2.867024 4.833462 6.583578 26 C 4.052578 4.377408 4.430650 11.359821 4.677858 27 C 4.432764 4.465469 5.192093 11.536380 4.800251 28 C 5.526296 5.056429 6.541478 12.852868 5.662832 29 C 6.218780 5.539660 7.211680 13.937248 6.347822 30 C 5.954696 5.464535 6.689222 13.801455 6.255242 31 C 4.940240 4.905885 5.362569 12.578089 5.471464 32 H 2.099149 2.149025 6.299719 9.571872 1.081551 33 H 3.231344 2.146615 6.146487 12.253294 3.143435 34 H 3.187583 4.945555 1.946081 8.173044 4.307448 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842110 8.897584 3.348333 7.711059 8.143227 37 H 6.846127 9.068587 4.070293 5.634068 8.042573 38 H 8.040051 10.272259 5.833901 3.486967 9.063548 39 H 6.594129 8.614629 4.888422 3.493188 7.423877 40 H 5.084165 7.150340 2.517616 5.649188 6.152647 41 H 4.212675 4.502223 4.937284 10.732077 4.582509 42 H 7.168626 6.268567 8.285432 14.940517 7.177284 43 H 6.750382 6.149117 7.447540 14.710367 7.029463 44 H 3.252660 3.966345 4.092032 10.983495 4.115275 45 H 2.499608 4.181590 2.757106 9.226338 3.733251 46 H 5.616738 6.922448 2.988361 9.630079 6.632282 47 H 6.621224 7.907318 3.466595 10.528589 7.723576 48 H 6.082930 6.931982 4.178290 11.320453 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199303 4.781298 4.814824 3.912039 4.671499 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340037 8.969278 8.934655 8.918502 9.256059 20 C 7.357553 5.361036 5.284903 4.931625 5.474769 21 C 8.350022 6.404389 6.529782 6.143828 6.764961 22 C 9.225820 7.485376 7.597305 7.341604 7.878998 23 C 9.222006 7.678034 7.633460 7.540950 7.927151 24 C 8.330976 6.832310 6.601566 6.595640 6.864906 25 C 7.356188 5.632204 5.345050 5.233725 5.555866 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620879 3.664965 28 C 4.364698 4.718062 3.806380 4.768735 4.660629 29 C 4.694480 5.077069 4.349244 5.121834 5.100191 30 C 4.385025 4.390930 3.847890 4.419906 4.641346 31 C 3.694940 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613453 33 H 1.081274 2.862498 3.565366 4.867866 5.896553 34 H 4.319624 2.641009 1.922198 2.495931 3.092939 35 H 4.923268 2.742591 2.168246 1.093959 2.155181 36 H 8.120535 5.739800 5.874168 4.948421 5.670961 37 H 8.597254 6.555443 6.819584 6.309409 7.043494 38 H 10.066318 8.347860 8.559960 8.273910 8.859051 39 H 8.576107 7.290332 6.944124 7.072395 7.207130 40 H 6.800594 5.141321 4.625560 4.606927 4.781896 41 H 3.958457 3.814230 2.720998 3.861319 3.816826 42 H 5.527203 6.124726 5.433032 6.173280 6.065534 43 H 5.046041 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822338 4.230728 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238383 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719883 3.028175 2.501873 3.717028 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718941 1.401057 26 C 3.860923 6.241451 5.756233 10.303394 6.767303 27 C 4.871779 7.237142 6.558568 10.544735 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573416 8.982520 8.552614 12.926357 9.551941 30 C 5.866607 8.207752 7.960499 12.739926 9.094976 31 C 4.524246 6.845503 6.606870 11.496181 7.764936 32 H 6.725871 7.877736 6.987809 8.814022 7.070922 33 H 5.727961 7.630192 7.210909 11.262554 8.065112 34 H 2.456059 4.205522 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826285 2.740810 2.728039 4.582953 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594299 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510041 8.764529 8.659181 13.630706 9.868274 44 H 3.390474 5.145675 5.013291 9.889706 6.133422 45 H 2.544598 3.911642 3.527755 8.134151 4.477008 46 H 2.764363 4.799054 4.188163 8.566961 5.082366 47 H 2.690590 4.481888 4.391374 9.420232 5.574244 48 H 3.434104 5.704712 5.401272 10.236035 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038589 9.082111 9.040807 7.933344 6.720665 27 C 8.709879 9.620519 9.380325 8.159987 7.072491 28 C 10.092771 11.004221 10.740711 9.499056 8.435248 29 C 10.848340 11.859502 11.722823 10.536154 9.391065 30 C 10.325760 11.436390 11.462145 10.369951 9.136592 31 C 8.970653 10.104605 10.190682 9.150123 7.885586 32 H 7.840335 8.285844 8.018324 7.258245 6.753806 33 H 9.088059 10.046845 10.095857 9.184287 8.130665 34 H 5.124152 6.015094 5.859975 4.742203 3.554230 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249395 5.271426 5.282828 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061303 8.689755 7.417623 6.431416 42 H 11.926113 12.926453 12.761292 11.554262 10.430798 43 H 11.052174 12.215057 12.324294 11.278361 10.012409 44 H 7.098536 8.256928 8.569987 7.791055 6.554324 45 H 5.418161 6.521661 6.823487 6.103215 4.910209 46 H 6.438659 7.423642 7.301231 6.143039 4.914269 47 H 6.771797 7.924895 8.077498 7.111214 5.801496 48 H 7.828306 8.929708 8.929455 7.816205 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645089 6.483805 7.257111 7.265007 33 H 3.118537 3.594329 4.004610 4.031078 3.601438 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295123 8.312986 9.599296 10.021855 9.202083 37 H 8.338109 9.150163 10.519367 11.160723 10.513819 38 H 10.060615 10.644249 12.029916 12.855610 12.386472 39 H 8.159307 8.201753 9.487590 10.617652 10.592970 40 H 5.900370 6.136347 7.477019 8.482197 8.319620 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907411 4.962247 4.031722 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320381 3.653674 4.738867 5.444913 5.226994 47 H 4.006637 4.726724 5.642017 5.964147 5.410573 48 H 2.663788 3.188632 3.929217 4.240288 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937927 4.899525 0.000000 35 H 2.823114 7.116705 4.801451 3.496261 0.000000 36 H 7.842282 8.677249 8.558984 5.246693 5.201356 37 H 9.136139 8.297822 9.273446 5.652401 6.812377 38 H 11.039069 9.039940 10.892911 7.038704 8.940024 39 H 9.449554 7.314013 9.450740 5.027447 8.081439 40 H 7.127327 6.394749 7.532601 2.767159 5.623243 41 H 3.368335 5.285883 4.134766 3.165038 4.518033 42 H 3.389608 8.044750 4.798041 6.928784 6.055451 43 H 2.134963 8.058999 4.132732 6.554556 4.565496 44 H 2.791910 5.150434 2.706495 3.631944 2.574909 45 H 4.098063 4.579262 3.799995 2.544909 3.017906 46 H 4.248066 7.374732 6.209550 2.666749 3.061480 47 H 4.429977 8.567318 6.828813 3.905820 2.517677 48 H 3.069207 7.874696 5.717751 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816688 10.106687 7.357378 5.450552 42 H 11.084966 12.244069 13.927726 11.594701 9.501909 43 H 9.709098 11.156527 13.133655 11.554045 9.237555 44 H 6.037506 7.109284 9.066265 8.305772 6.107581 45 H 4.817787 5.517060 7.341614 6.676313 4.594753 46 H 5.810679 6.875703 8.450142 6.369282 4.032606 47 H 5.372564 6.960253 8.855921 7.529296 5.142390 48 H 6.701213 8.108447 9.920197 8.081945 5.695493 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492824 6.401571 6.062549 4.763049 4.394180 47 H 4.895080 6.879770 5.991001 4.921319 4.816774 48 H 3.550838 5.138579 4.553029 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433520974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 5.17D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3140 1527. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000226 -0.000001124 -0.000000848 2 9 -0.000000064 -0.000000328 -0.000000223 3 9 0.000001022 0.000001382 0.000000606 4 8 0.000000246 0.000000360 0.000000207 5 7 -0.000000536 0.000000287 0.000000704 6 7 -0.000000916 0.000000516 0.000000570 7 7 -0.000000919 0.000001050 0.000001014 8 7 0.000000027 -0.000000416 -0.000000227 9 7 -0.000000258 0.000000105 0.000000186 10 6 -0.000001089 0.000000544 0.000001293 11 6 -0.000001010 0.000000359 0.000000755 12 6 -0.000000455 -0.000000022 0.000000187 13 6 0.000000129 0.000000079 0.000000024 14 6 0.000000324 -0.000000339 -0.000000455 15 6 0.000000899 -0.000000241 -0.000000606 16 6 0.000000224 -0.000000645 -0.000000430 17 6 -0.000000111 -0.000001148 -0.000000743 18 6 -0.000000052 -0.000000646 -0.000000631 19 6 -0.000000060 -0.000000120 0.000000225 20 6 -0.000000183 -0.000000493 -0.000000366 21 6 -0.000000416 -0.000000772 -0.000000456 22 6 -0.000000586 -0.000000553 -0.000000229 23 6 -0.000000270 -0.000000152 -0.000000102 24 6 0.000000113 0.000000078 -0.000000135 25 6 0.000000069 -0.000000058 -0.000000139 26 6 0.000000313 0.000000274 0.000000107 27 6 0.000000598 0.000000738 0.000000300 28 6 0.000000759 0.000000965 0.000000379 29 6 0.000000681 0.000000741 0.000000279 30 6 0.000000400 0.000000315 0.000000037 31 6 0.000000202 0.000000104 -0.000000028 32 1 -0.000001087 0.000001017 0.000001323 33 1 -0.000000722 0.000000473 0.000000684 34 1 0.000000180 0.000000212 0.000000033 35 1 0.000000162 -0.000000557 -0.000000543 36 1 -0.000000403 -0.000001393 -0.000000927 37 1 -0.000000640 -0.000001108 -0.000000554 38 1 -0.000000681 -0.000000826 -0.000000305 39 1 0.000000339 0.000000382 0.000000178 40 1 0.000000371 0.000000102 -0.000000042 41 1 0.000000654 0.000000917 0.000000403 42 1 0.000000814 0.000000931 0.000000350 43 1 0.000000306 0.000000134 -0.000000040 44 1 -0.000000617 -0.000000298 0.000000067 45 1 -0.000000626 -0.000000274 0.000000022 46 1 0.000001025 0.000000029 -0.000000466 47 1 0.000001024 -0.000000512 -0.000000883 48 1 0.000001045 -0.000000070 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000218 RMS 0.000000037 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -1.23D-11 DEPred=-3.90D-11 R= 3.15D-01 Trust test= 3.15D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.46291021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 -0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16197 -0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09732 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07679 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.019230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961279 7.972159 6.683892 2 9 0 -2.022721 10.800273 2.799952 3 9 0 2.363374 9.401690 -0.057868 4 8 0 1.083674 8.433653 4.451403 5 7 0 1.115789 11.188044 5.100698 6 7 0 2.092474 10.915218 5.989032 7 7 0 2.736790 12.567214 4.584386 8 7 0 -0.483740 7.382283 6.488680 9 7 0 3.757597 4.217008 11.984180 10 6 0 3.038549 11.767021 5.638117 11 6 0 1.518589 12.169537 4.271785 12 6 0 -0.113294 10.433297 5.104930 13 6 0 -0.057443 9.194437 4.170707 14 6 0 -1.348426 8.333683 4.370283 15 6 0 -1.349765 7.107157 3.450946 16 6 0 -1.467931 7.888964 5.800945 17 6 0 -2.181491 7.280218 8.044553 18 6 0 -0.860936 7.037303 7.767576 19 6 0 2.977484 4.699657 11.271009 20 6 0 0.126037 6.446911 8.681543 21 6 0 -0.110886 6.377449 10.061347 22 6 0 0.818131 5.803953 10.912881 23 6 0 2.015364 5.291644 10.394969 24 6 0 2.267352 5.364711 9.019352 25 6 0 1.329179 5.937525 8.175642 26 6 0 0.054299 9.652226 2.721913 27 6 0 1.172054 9.309964 1.960962 28 6 0 1.278457 9.746391 0.649451 29 6 0 0.303703 10.525246 0.045851 30 6 0 -0.815978 10.874526 0.793107 31 6 0 -0.919921 10.436962 2.102813 32 1 0 3.979957 11.816164 6.168295 33 1 0 0.898747 12.558117 3.475571 34 1 0 0.937442 8.020065 5.322186 35 1 0 -2.212717 8.960720 4.132433 36 1 0 -2.731533 7.071952 8.950886 37 1 0 -1.022381 6.792143 10.479776 38 1 0 0.629023 5.756799 11.979939 39 1 0 3.195373 4.969952 8.619757 40 1 0 1.519358 5.989211 7.109458 41 1 0 1.954090 8.706438 2.404518 42 1 0 0.422946 10.848266 -0.982147 43 1 0 -1.610942 11.481358 0.373711 44 1 0 -0.936762 11.089828 4.817264 45 1 0 -0.268741 10.108205 6.135431 46 1 0 -0.459611 6.501009 3.633327 47 1 0 -2.235831 6.493262 3.632621 48 1 0 -1.352868 7.413199 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895315 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643127 4.240032 4.786257 0.000000 5 N 5.428711 3.910760 5.599851 2.830068 0.000000 6 N 5.889385 5.207522 6.239323 3.088713 1.348142 7 N 7.615146 5.381379 5.631208 4.453853 2.190053 8 N 2.554264 5.259071 7.418986 2.777168 4.355319 9 N 9.345454 12.692576 13.184677 9.037294 10.146764 10 C 7.175832 5.882707 6.204425 4.042421 2.078711 11 C 6.595867 4.072107 5.207738 3.765401 1.346356 12 C 4.081831 3.015544 5.818297 2.420415 1.442326 13 C 4.030177 2.884441 4.876900 1.399904 2.493155 14 C 2.843376 3.000779 5.875935 2.435505 3.840994 15 C 3.714451 3.809956 5.600362 2.946546 5.045223 16 C 1.736837 4.217757 7.161909 2.937455 4.248516 17 C 1.714133 6.318372 9.529200 4.990234 5.899952 18 C 2.541608 6.339320 8.787723 4.090025 5.314916 19 C 8.186563 11.574903 12.281274 8.002266 9.145371 20 C 3.981019 7.626404 9.492823 4.770565 6.023321 21 C 4.698409 8.714605 10.847420 6.093146 7.018162 22 C 6.072019 9.942499 11.648555 6.981156 7.928336 23 C 6.761969 10.214470 11.237232 6.787211 7.975341 24 C 6.292197 9.307577 9.934905 5.629001 7.112886 25 C 4.977257 7.986213 8.992257 4.490087 6.088413 26 C 5.254866 2.374472 3.622399 2.352800 3.023923 27 C 6.417182 3.623743 2.345918 2.641596 3.659002 28 C 7.585363 4.078370 1.340210 4.026917 4.681712 29 C 7.825724 3.615655 2.348484 4.938827 5.162389 30 C 6.908502 2.342898 3.605784 4.790581 4.731316 31 C 5.588262 1.354314 4.064524 3.680152 3.700750 32 H 7.951287 6.957723 6.870817 4.772583 3.120538 33 H 6.798833 3.475839 4.959169 4.242364 2.136643 34 H 4.129960 4.780563 5.734731 0.975039 3.180716 35 H 2.836819 2.279377 6.220424 3.353466 4.120371 36 H 2.449983 7.227501 10.608647 6.054368 6.824078 37 H 4.422726 8.720406 11.371675 6.593277 7.268438 38 H 6.770983 10.804654 12.696535 8.003194 8.778344 39 H 7.117948 9.751476 9.779249 5.816500 7.441311 40 H 4.918262 7.366443 7.982978 3.637358 5.588009 41 H 6.558435 4.511712 2.591184 2.240932 3.759056 42 H 8.859635 4.504206 2.590779 5.982507 6.131598 43 H 7.345493 2.553446 4.506269 5.759951 5.464934 44 H 4.159667 2.309264 6.124346 3.357273 2.074354 45 H 3.480411 3.831556 6.766398 2.732966 2.038050 46 H 4.210531 4.649892 5.477966 2.605012 5.157844 47 H 3.467516 4.391935 6.575054 3.931238 5.952275 48 H 4.608128 3.475545 4.880064 3.343428 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400927 6.393876 0.000000 9 N 9.142234 11.203791 7.629444 0.000000 10 C 1.320517 1.357098 5.688225 9.888996 0.000000 11 C 2.202635 1.319045 5.642849 11.302076 2.083065 12 C 2.424727 3.598270 3.370561 10.047394 3.463701 13 C 3.299930 4.399374 2.972983 10.018966 4.284465 14 C 4.596136 5.887071 2.477994 10.049374 5.713209 15 C 5.726449 6.913525 3.170729 10.356360 6.764270 16 C 4.676546 6.406694 1.303203 8.889420 5.947622 17 C 5.975380 8.007157 2.305106 7.757363 7.291855 18 C 5.188842 7.325043 1.377267 6.860368 6.489285 19 C 8.204616 10.327987 6.484383 1.161955 9.037745 20 C 5.575147 7.814143 2.460771 5.391484 6.785922 21 C 6.483047 8.741828 3.729968 4.830109 7.650582 22 C 7.210636 9.459007 4.874377 3.508067 8.265082 23 C 7.144425 9.339017 5.086785 2.591488 8.099695 24 C 6.326259 8.471443 4.247753 3.511162 7.281282 25 C 5.490111 7.670154 2.867027 4.833462 6.583617 26 C 4.052576 4.377410 4.430650 11.359824 4.677857 27 C 4.432761 4.465471 5.192094 11.536383 4.800250 28 C 5.526293 5.056430 6.541478 12.852871 5.662831 29 C 6.218777 5.539661 7.211680 13.937251 6.347820 30 C 5.954695 5.464535 6.689222 13.801458 6.255241 31 C 4.940238 4.905885 5.362569 12.578092 5.471463 32 H 2.099149 2.149025 6.299725 9.571893 1.081551 33 H 3.231344 2.146615 6.146491 12.253307 3.143435 34 H 3.187585 4.945560 1.946082 8.173046 4.307452 35 H 5.079537 6.140739 3.321555 10.945199 6.141514 36 H 6.842099 8.897571 3.348333 7.711056 8.143215 37 H 6.846083 9.068541 4.070288 5.634069 8.042526 38 H 8.040022 10.272227 5.833898 3.486968 9.063515 39 H 6.594186 8.614692 4.888425 3.493188 7.423943 40 H 5.084227 7.150402 2.517621 5.649188 6.152713 41 H 4.212672 4.502225 4.937285 10.732080 4.582508 42 H 7.168623 6.268568 8.285432 14.940520 7.177283 43 H 6.750381 6.149117 7.447540 14.710370 7.029462 44 H 3.252661 3.966344 4.092035 10.983503 4.115274 45 H 2.499609 4.181589 2.757110 9.226346 3.733251 46 H 5.616736 6.922451 2.988356 9.630070 6.632283 47 H 6.621223 7.907320 3.466592 10.528583 7.723576 48 H 6.082927 6.931983 4.178286 11.320446 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368280 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876131 3.915065 2.558298 1.532824 0.000000 16 C 5.438837 2.965318 2.520202 1.502948 2.479452 17 C 7.199292 4.781289 4.814820 3.912039 4.671503 18 C 6.650002 4.379661 4.270398 3.668767 4.344782 19 C 10.340050 8.969285 8.934658 8.918501 9.256054 20 C 7.357555 5.361037 5.284903 4.931624 5.474766 21 C 8.350001 6.404372 6.529772 6.143824 6.764962 22 C 9.225805 7.485365 7.597297 7.341601 7.878998 23 C 9.222016 7.678039 7.633462 7.540950 7.927145 24 C 8.331008 6.832331 6.601577 6.595642 6.864896 25 C 7.356219 5.632226 5.345063 5.233728 5.555856 26 C 3.298954 2.513350 1.523503 2.534426 2.996708 27 C 3.692851 3.577504 2.531399 3.620879 3.664966 28 C 4.364700 4.718061 3.806380 4.768736 4.660630 29 C 4.694482 5.077068 4.349244 5.121834 5.100192 30 C 4.385026 4.390930 3.847890 4.419906 4.641347 31 C 3.694940 3.108595 2.562015 3.122309 3.617986 32 H 3.127292 4.449468 5.211948 6.614543 7.613453 33 H 1.081274 2.862498 3.565368 4.867867 5.896556 34 H 4.319629 2.641011 1.922198 2.495930 3.092936 35 H 4.923268 2.742592 2.168247 1.093959 2.155181 36 H 8.120523 5.739790 5.874164 4.948422 5.670967 37 H 8.597212 6.555411 6.819565 6.309402 7.043498 38 H 10.066290 8.347840 8.559947 8.273906 8.859052 39 H 8.576159 7.290366 6.944143 7.072399 7.207117 40 H 6.800649 5.141361 4.625584 4.606931 4.781881 41 H 3.958460 3.814230 2.720999 3.861319 3.816827 42 H 5.527205 6.124726 5.433032 6.173280 6.065535 43 H 5.046041 5.072062 4.696866 5.094051 5.354551 44 H 2.737164 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037641 4.212890 2.775801 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862121 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609412 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719881 3.028177 2.501873 3.717028 1.401720 22 C 5.975387 4.405043 3.772713 2.451638 2.423069 23 C 6.323327 5.205042 4.268912 1.429535 2.800004 24 C 5.539164 4.940810 3.761740 2.452864 2.422912 25 C 4.155854 3.760959 2.484478 3.718941 1.401057 26 C 3.860922 6.241448 5.756231 10.303397 6.767302 27 C 4.871780 7.237141 6.558567 10.544737 7.379528 28 C 6.126220 8.528820 7.910996 11.881654 8.759517 29 C 6.573415 8.982518 8.552612 12.926359 9.551940 30 C 5.866606 8.207749 7.960498 12.739929 9.094976 31 C 4.524245 6.845499 6.606868 11.496184 7.764935 32 H 6.725870 7.877727 6.987808 8.814041 7.070926 33 H 5.727960 7.630181 7.210907 11.262565 8.065113 34 H 2.456058 4.205520 3.190599 7.111637 3.797166 35 H 2.118325 4.257904 4.329101 9.800720 5.699422 36 H 3.490891 1.080445 2.213720 6.603304 2.937504 37 H 4.826281 2.740815 2.728038 4.582953 2.161409 38 H 6.864642 5.070213 4.647975 2.671217 3.407150 39 H 6.181645 5.880378 4.631824 2.673887 3.406765 40 H 3.774277 4.029563 2.682800 4.594299 2.149949 41 H 4.890216 7.137725 6.282737 9.783470 6.917245 42 H 7.638275 10.049645 9.629614 13.945282 10.622946 43 H 6.510040 8.764526 8.659179 13.630709 9.868273 44 H 3.390472 5.145665 5.013288 9.889713 6.133422 45 H 2.544596 3.911632 3.527752 8.134158 4.477009 46 H 2.764362 4.799057 4.188161 8.566953 5.082361 47 H 2.690592 4.481896 4.391375 9.420225 5.574243 48 H 3.434104 5.704716 5.401271 10.236028 6.523399 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787008 2.424588 1.400414 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038579 9.082104 9.040809 7.933355 6.720676 27 C 8.709869 9.620511 9.380327 8.159998 7.072502 28 C 10.092762 11.004214 10.740713 9.499067 8.435258 29 C 10.848331 11.859494 11.722824 10.536164 9.391075 30 C 10.325751 11.436383 11.462147 10.369961 9.136602 31 C 8.970644 10.104598 10.190683 9.150133 7.885597 32 H 7.840311 8.285827 8.018339 7.258291 6.753848 33 H 9.088039 10.046831 10.095866 9.184316 8.130693 34 H 5.124143 6.015087 5.859976 4.742215 3.554243 35 H 6.800221 8.070050 8.399889 7.542166 6.167031 36 H 2.929718 4.249396 5.271423 5.282822 4.286876 37 H 1.085299 2.133444 3.389186 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406649 2.155756 1.084773 2.148515 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265310 9.061295 8.689756 7.417634 6.431428 42 H 11.926104 12.926445 12.761293 11.554272 10.430808 43 H 11.052165 12.215050 12.324295 11.278370 10.012419 44 H 7.098521 8.256917 8.569992 7.791075 6.554343 45 H 5.418143 6.521649 6.823493 6.103237 4.910232 46 H 6.438659 7.423640 7.301223 6.143026 4.914256 47 H 6.771804 7.924899 8.077493 7.111199 5.801481 48 H 7.828306 8.929706 8.929449 7.816195 6.535062 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654287 5.645087 6.483803 7.257109 7.265006 33 H 3.118540 3.594334 4.004615 4.031082 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094463 36 H 7.295120 8.312985 9.599294 10.021853 9.202079 37 H 8.338090 9.150145 10.519349 11.160705 10.513800 38 H 10.060602 10.644237 12.029903 12.855598 12.386459 39 H 8.159326 8.201773 9.487608 10.617670 10.592987 40 H 5.900392 6.136370 7.477040 8.482216 8.319639 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031722 45 H 3.458956 4.487680 5.711454 6.130628 5.424679 46 H 3.320383 3.653677 4.738870 5.444916 5.226996 47 H 4.006637 4.726725 5.642018 5.964147 5.410572 48 H 2.663788 3.188632 3.929216 4.240289 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.514533 0.000000 33 H 3.113088 4.158739 0.000000 34 H 4.433457 4.937931 4.899530 0.000000 35 H 2.823113 7.116705 4.801451 3.496261 0.000000 36 H 7.842278 8.677237 8.558972 5.246690 5.201356 37 H 9.136121 8.297773 9.273406 5.652383 6.812370 38 H 11.039057 9.039905 10.892885 7.038692 8.940020 39 H 9.449571 7.314086 9.450787 5.027467 8.081444 40 H 7.127346 6.394819 7.532650 2.767190 5.623249 41 H 3.368335 5.285882 4.134771 3.165038 4.518034 42 H 3.389609 8.044748 4.798045 6.928784 6.055450 43 H 2.134963 8.058998 4.132733 6.554556 4.565494 44 H 2.791910 5.150434 2.706493 3.631946 2.574909 45 H 4.098063 4.579262 3.799993 2.544911 3.017907 46 H 4.248068 7.374733 6.209555 2.666745 3.061481 47 H 4.429977 8.567318 6.828814 3.905819 2.517676 48 H 3.069208 7.874694 5.717753 3.760565 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310195 0.000000 38 H 4.711489 2.459586 0.000000 39 H 6.297322 4.956762 4.300710 0.000000 40 H 4.757442 4.296996 4.956642 2.475665 0.000000 41 H 8.214715 8.816671 10.106674 7.357398 5.450576 42 H 11.084964 12.244051 13.927714 11.594719 9.501927 43 H 9.709094 11.156509 13.133642 11.554062 9.237572 44 H 6.037496 7.109252 9.066245 8.305804 6.107616 45 H 4.817775 5.517025 7.341594 6.676347 4.594795 46 H 5.810683 6.875706 8.450143 6.369265 4.032585 47 H 5.372573 6.960268 8.855930 7.529275 5.142364 48 H 6.701218 8.108449 9.920197 8.081933 5.695480 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511427 0.000000 45 H 4.563512 7.189301 6.073258 1.774091 0.000000 46 H 3.492827 6.401574 6.062551 4.763049 4.394180 47 H 4.895081 6.879770 5.991000 4.921319 4.816774 48 H 3.550837 5.138580 4.553030 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724248 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433217936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000011 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2604 2512. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000073 -0.000001202 -0.000000811 2 9 -0.000000091 -0.000000293 -0.000000226 3 9 0.000000999 0.000001382 0.000000621 4 8 0.000000267 0.000000418 0.000000171 5 7 -0.000000876 0.000000083 0.000000628 6 7 -0.000000910 0.000000561 0.000000790 7 7 -0.000000906 0.000000693 0.000001346 8 7 0.000000109 -0.000000308 -0.000000558 9 7 -0.000000286 0.000000091 0.000000196 10 6 -0.000000872 0.000000963 0.000000837 11 6 -0.000000693 0.000000592 0.000000790 12 6 -0.000000407 -0.000000001 0.000000143 13 6 0.000000024 -0.000000109 -0.000000015 14 6 0.000000339 -0.000000290 -0.000000416 15 6 0.000000833 -0.000000222 -0.000000592 16 6 0.000000123 -0.000000584 -0.000000535 17 6 -0.000000382 -0.000001079 -0.000000740 18 6 -0.000000144 -0.000000700 -0.000000419 19 6 -0.000000394 0.000000158 -0.000000150 20 6 -0.000000106 -0.000000534 -0.000000322 21 6 -0.000000422 -0.000000837 -0.000000253 22 6 -0.000000356 -0.000000694 -0.000000338 23 6 -0.000000081 -0.000000285 0.000000026 24 6 0.000000132 0.000000050 0.000000262 25 6 0.000000231 -0.000000084 -0.000000150 26 6 0.000000305 0.000000325 0.000000053 27 6 0.000000556 0.000000741 0.000000335 28 6 0.000000813 0.000000959 0.000000305 29 6 0.000000665 0.000000742 0.000000301 30 6 0.000000364 0.000000319 0.000000104 31 6 0.000000272 0.000000087 -0.000000122 32 1 -0.000001222 0.000000959 0.000001293 33 1 -0.000000771 0.000000463 0.000000669 34 1 0.000000190 0.000000184 0.000000085 35 1 0.000000221 -0.000000578 -0.000000513 36 1 -0.000000402 -0.000001390 -0.000000922 37 1 -0.000000681 -0.000001138 -0.000000565 38 1 -0.000000728 -0.000000840 -0.000000363 39 1 0.000000293 0.000000458 0.000000158 40 1 0.000000386 0.000000143 -0.000000111 41 1 0.000000664 0.000000900 0.000000416 42 1 0.000000821 0.000000932 0.000000341 43 1 0.000000316 0.000000137 -0.000000040 44 1 -0.000000628 -0.000000293 0.000000088 45 1 -0.000000640 -0.000000304 0.000000105 46 1 0.000001052 0.000000012 -0.000000465 47 1 0.000001053 -0.000000507 -0.000000889 48 1 0.000001043 -0.000000083 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000589 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 0.000000059 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -2.82D-11 DEPred=-5.02D-12 R= 5.62D+00 Trust test= 5.62D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.56926832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 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 0.000336 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.431184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972137 6.683887 2 9 0 -2.022715 10.800294 2.799958 3 9 0 2.363352 9.401661 -0.057881 4 8 0 1.083665 8.433644 4.451398 5 7 0 1.115810 11.188029 5.100698 6 7 0 2.092487 10.915196 5.989039 7 7 0 2.736837 12.567168 4.584382 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757616 4.217055 11.984186 10 6 0 3.038578 11.766979 5.638120 11 6 0 1.518630 12.169509 4.271778 12 6 0 -0.113283 10.433299 5.104929 13 6 0 -0.057447 9.194438 4.170706 14 6 0 -1.348436 8.333696 4.370288 15 6 0 -1.349795 7.107173 3.450947 16 6 0 -1.467939 7.888971 5.800949 17 6 0 -2.181504 7.280194 8.044546 18 6 0 -0.860944 7.037300 7.767577 19 6 0 2.977500 4.699696 11.271013 20 6 0 0.126034 6.446916 8.681544 21 6 0 -0.110927 6.377373 10.061339 22 6 0 0.818097 5.803888 10.912873 23 6 0 2.015374 5.291671 10.394972 24 6 0 2.267398 5.364818 9.019367 25 6 0 1.329219 5.937619 8.175656 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278442 9.746374 0.649443 29 6 0 0.303694 10.525240 0.045847 30 6 0 -0.815980 10.874533 0.793108 31 6 0 -0.919922 10.436970 2.102814 32 1 0 3.979984 11.816111 6.168302 33 1 0 0.898798 12.558092 3.475559 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960742 4.132446 36 1 0 -2.731550 7.071919 8.950875 37 1 0 -1.022458 6.791992 10.479762 38 1 0 0.628958 5.756671 11.979923 39 1 0 3.195453 4.970130 8.619780 40 1 0 1.519428 5.989365 7.109481 41 1 0 1.954072 8.706416 2.404508 42 1 0 0.422936 10.848258 -0.982152 43 1 0 -1.610939 11.481373 0.373715 44 1 0 -0.936742 11.089840 4.817264 45 1 0 -0.268734 10.108207 6.135429 46 1 0 -0.459642 6.501019 3.633317 47 1 0 -2.235862 6.493282 3.632631 48 1 0 -1.352908 7.413217 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895336 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428741 3.910766 5.599858 2.830063 0.000000 6 N 5.889407 5.207527 6.239343 3.088715 1.348142 7 N 7.615178 5.381389 5.631210 4.453839 2.190054 8 N 2.554263 5.259072 7.418984 2.777165 4.355304 9 N 9.345456 12.692569 13.184669 9.037286 10.146725 10 C 7.175857 5.882715 6.204440 4.042415 2.078711 11 C 6.595902 4.072117 5.207733 3.765388 1.346356 12 C 4.081862 3.015545 5.818299 2.420415 1.442326 13 C 4.030189 2.884442 4.876900 1.399904 2.493155 14 C 2.843375 3.000782 5.875933 2.435505 3.840992 15 C 3.714431 3.809954 5.600358 2.946549 5.045223 16 C 1.736837 4.217763 7.161907 2.937455 4.248517 17 C 1.714132 6.318388 9.529201 4.990240 5.899974 18 C 2.541609 6.339328 8.787723 4.090028 5.314918 19 C 8.186566 11.574896 12.281266 8.002258 9.145334 20 C 3.981020 7.626407 9.492822 4.770564 6.023310 21 C 4.698409 8.714633 10.847441 6.093172 7.018208 22 C 6.072019 9.942519 11.648572 6.981175 7.928366 23 C 6.761972 10.214467 11.237225 6.787205 7.975311 24 C 6.292202 9.307552 9.934875 5.628966 7.112799 25 C 4.977262 7.986188 8.992227 4.490049 6.088326 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681719 29 C 7.825731 3.615655 2.348484 4.938827 5.162397 30 C 6.908514 2.342898 3.605784 4.790582 4.731324 31 C 5.588276 1.354314 4.064524 3.680152 3.700757 32 H 7.951308 6.957732 6.870838 4.772578 3.120538 33 H 6.798873 3.475851 4.959150 4.242347 2.136643 34 H 4.129965 4.780564 5.734732 0.975039 3.180704 35 H 2.836821 2.279381 6.220426 3.353466 4.120370 36 H 2.449981 7.227517 10.608648 6.054375 6.824105 37 H 4.422724 8.720458 11.371719 6.593326 7.268538 38 H 6.770982 10.804687 12.696566 8.003226 8.778406 39 H 7.117953 9.751432 9.779195 5.816442 7.441178 40 H 4.918270 7.366397 7.982922 3.637278 5.587864 41 H 6.558435 4.511712 2.591184 2.240931 3.759059 42 H 8.859642 4.504206 2.590779 5.982507 6.131606 43 H 7.345507 2.553445 4.506269 5.759952 5.464941 44 H 4.159708 2.309264 6.124345 3.357273 2.074355 45 H 3.480443 3.831554 6.766401 2.732967 2.038050 46 H 4.210514 4.649887 5.477952 2.605013 5.157841 47 H 3.467481 4.391938 6.575052 3.931239 5.952275 48 H 4.608108 3.475540 4.880066 3.343437 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393856 0.000000 9 N 9.142184 11.203726 7.629445 0.000000 10 C 1.320518 1.357098 5.688202 9.888929 0.000000 11 C 2.202635 1.319046 5.642834 11.302027 2.083065 12 C 2.424727 3.598270 3.370554 10.047374 3.463701 13 C 3.299934 4.399370 2.972980 10.018958 4.284465 14 C 4.596134 5.887068 2.477995 10.049376 5.713206 15 C 5.726452 6.913522 3.170740 10.356379 6.764269 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975395 8.007179 2.305106 7.757366 7.291871 18 C 5.188837 7.325040 1.377267 6.860369 6.489278 19 C 8.204567 10.327927 6.484383 1.161955 9.037682 20 C 5.575127 7.814123 2.460772 5.391485 6.785898 21 C 6.483093 8.741875 3.729976 4.830108 7.650627 22 C 7.210664 9.459034 4.874382 3.508065 8.265108 23 C 7.144383 9.338968 5.086786 2.591488 8.099642 24 C 6.326150 8.471323 4.247748 3.511162 7.281155 25 C 5.490004 7.670043 2.867020 4.833462 6.583497 26 C 4.052587 4.377412 4.430649 11.359816 4.677865 27 C 4.432776 4.465471 5.192092 11.536375 4.800261 28 C 5.526310 5.056435 6.541477 12.852863 5.662846 29 C 6.218793 5.539671 7.211680 13.937242 6.347836 30 C 5.954707 5.464547 6.689222 13.801450 6.255255 31 C 4.940248 4.905895 5.362568 12.578085 5.471474 32 H 2.099149 2.149025 6.299700 9.571813 1.081551 33 H 3.231344 2.146615 6.146479 12.253263 3.143435 34 H 3.187575 4.945540 1.946079 8.173040 4.307436 35 H 5.079533 6.140740 3.321553 10.945197 6.141512 36 H 6.842118 8.897600 3.348333 7.711064 8.143237 37 H 6.846187 9.068652 4.070302 5.634066 8.042636 38 H 8.040086 10.272295 5.833906 3.486966 9.063583 39 H 6.594023 8.614509 4.888417 3.493190 7.423750 40 H 5.084053 7.150224 2.517608 5.649188 6.152523 41 H 4.212687 4.502219 4.937282 10.732072 4.582516 42 H 7.168640 6.268579 8.285432 14.940511 7.177300 43 H 6.750392 6.149132 7.447540 14.710362 7.029477 44 H 3.252659 3.966348 4.092032 10.983485 4.115275 45 H 2.499606 4.181590 2.757100 9.226328 3.733250 46 H 5.616739 6.922440 2.988372 9.630097 6.632279 47 H 6.621223 7.907316 3.466600 10.528602 7.723573 48 H 6.082937 6.931985 4.178297 11.320468 6.979503 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876127 3.915065 2.558299 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199318 4.781314 4.814830 3.912039 4.671492 18 C 6.650004 4.379670 4.270402 3.668769 4.344784 19 C 10.340004 8.969266 8.934649 8.918503 9.256071 20 C 7.357543 5.361036 5.284903 4.931626 5.474774 21 C 8.350048 6.404416 6.529798 6.143834 6.764960 22 C 9.225834 7.485395 7.597317 7.341609 7.879000 23 C 9.221980 7.678025 7.633456 7.540952 7.927161 24 C 8.330911 6.832274 6.601546 6.595638 6.864924 25 C 7.356126 5.632168 5.345029 5.233722 5.555884 26 C 3.298953 2.513351 1.523504 2.534425 2.996706 27 C 3.692846 3.577505 2.531400 3.620878 3.664963 28 C 4.364698 4.718063 3.806380 4.768735 4.660627 29 C 4.694485 5.077070 4.349244 5.121835 5.100188 30 C 4.385033 4.390931 3.847891 4.419907 4.641344 31 C 3.694947 3.108596 2.562016 3.122310 3.617984 32 H 3.127292 4.449468 5.211949 6.614539 7.613452 33 H 1.081274 2.862499 3.565362 4.867866 5.896550 34 H 4.319611 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742588 2.168246 1.093959 2.155181 36 H 8.120554 5.739817 5.874175 4.948421 5.670952 37 H 8.597317 6.555497 6.819616 6.309420 7.043488 38 H 10.066355 8.347893 8.559980 8.273917 8.859049 39 H 8.576008 7.290277 6.944091 7.072390 7.207154 40 H 6.800495 5.141257 4.625518 4.606920 4.781924 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433033 6.173281 6.065531 43 H 5.046051 5.072063 4.696867 5.094053 5.354548 44 H 2.737169 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169094 46 H 6.037630 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862121 4.238384 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800006 24 C 5.539161 4.940817 3.761742 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756235 10.303389 6.767303 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126221 8.528824 7.910998 11.881646 8.759516 29 C 6.573417 8.982524 8.552615 12.926351 9.551940 30 C 5.866610 8.207758 7.960503 12.739921 9.094977 31 C 4.524249 6.845510 6.606873 11.496177 7.764937 32 H 6.725864 7.877739 6.987796 8.813965 7.070896 33 H 5.727965 7.630211 7.210912 11.262526 8.065105 34 H 2.456058 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826293 2.740803 2.728041 4.582951 2.161411 38 H 6.864648 5.070208 4.647976 2.671216 3.407150 39 H 6.181640 5.880388 4.631825 2.673887 3.406765 40 H 3.774271 4.029576 2.682802 4.594298 2.149950 41 H 4.890214 7.137726 6.282736 9.783461 6.917243 42 H 7.638276 10.049651 9.629617 13.945274 10.622947 43 H 6.510044 8.764537 8.659185 13.630701 9.868276 44 H 3.390483 5.145696 5.013300 9.889697 6.133425 45 H 2.544598 3.911659 3.527760 8.134141 4.477008 46 H 2.764364 4.799049 4.188168 8.566978 5.082376 47 H 2.690587 4.481873 4.391371 9.420243 5.574247 48 H 3.434103 5.704705 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038604 9.082123 9.040804 7.933325 6.720645 27 C 8.709893 9.620530 9.380321 8.159967 7.072470 28 C 10.092785 11.004232 10.740707 9.499037 8.435228 29 C 10.848355 11.859513 11.722819 10.536136 9.391047 30 C 10.325776 11.436402 11.462142 10.369933 9.136575 31 C 8.970670 10.104618 10.190679 9.150106 7.885569 32 H 7.840354 8.285850 8.018275 7.258147 6.753717 33 H 9.088087 10.046861 10.095835 9.184229 8.130611 34 H 5.124167 6.015105 5.859971 4.742183 3.554205 35 H 6.800229 8.070055 8.399888 7.542158 6.167023 36 H 2.929708 4.249392 5.271431 5.282838 4.286892 37 H 1.085299 2.133442 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265332 9.061313 8.689750 7.417601 6.431394 42 H 11.926128 12.926463 12.761288 11.554244 10.430780 43 H 11.052191 12.215069 12.324291 11.278344 10.012394 44 H 7.098566 8.256949 8.569982 7.791025 6.554293 45 H 5.418191 6.521682 6.823480 6.103180 4.910172 46 H 6.438661 7.423648 7.301247 6.143064 4.914294 47 H 6.771785 7.924889 8.077508 7.111239 5.801521 48 H 7.828307 8.929712 8.929467 7.816223 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645101 6.483822 7.257129 7.265022 33 H 3.118532 3.594318 4.004600 4.031075 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338140 9.150191 10.519395 11.160753 10.513849 38 H 10.060635 10.644268 12.029935 12.855630 12.386492 39 H 8.159275 8.201719 9.487556 10.617620 10.592940 40 H 5.900333 6.136308 7.476983 8.482164 8.319589 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653666 4.738858 5.444904 5.226987 47 H 4.006637 4.726723 5.642017 5.964147 5.410574 48 H 2.663789 3.188635 3.929218 4.240287 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433458 4.937915 4.899512 0.000000 35 H 2.823116 7.116702 4.801457 3.496260 0.000000 36 H 7.842289 8.677255 8.559007 5.246696 5.201355 37 H 9.136171 8.297883 9.273509 5.652428 6.812388 38 H 11.039090 9.039973 10.892949 7.038721 8.940029 39 H 9.449524 7.313870 9.450651 5.027414 8.081431 40 H 7.127294 6.394616 7.532512 2.767107 5.623234 41 H 3.368335 5.285893 4.134751 3.165038 4.518033 42 H 3.389608 8.044770 4.798038 6.928784 6.055454 43 H 2.134963 8.059014 4.132741 6.554557 4.565499 44 H 2.791909 5.150434 2.706500 3.631943 2.574909 45 H 4.098062 4.579260 3.799997 2.544908 3.017898 46 H 4.248060 7.374729 6.209540 2.666756 3.061480 47 H 4.429979 8.567314 6.828813 3.905823 2.517679 48 H 3.069204 7.874703 5.717749 3.760578 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310163 0.000000 38 H 4.711478 2.459583 0.000000 39 H 6.297341 4.956762 4.300709 0.000000 40 H 4.757465 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816715 10.106705 7.357341 5.450509 42 H 11.084970 12.244098 13.927746 11.594669 9.501877 43 H 9.709106 11.156558 13.133675 11.554016 9.237526 44 H 6.037530 7.109341 9.066300 8.305723 6.107526 45 H 4.817805 5.517119 7.341650 6.676259 4.594688 46 H 5.810673 6.875699 8.450144 6.369314 4.032644 47 H 5.372546 6.960228 8.855906 7.529332 5.142433 48 H 6.701203 8.108444 9.920198 8.081969 5.695518 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492816 6.401562 6.062543 4.763049 4.394181 47 H 4.895078 6.879771 5.991003 4.921322 4.816770 48 H 3.550843 5.138578 4.553025 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434523587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000027 -0.000017 0.000024 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2412 2236. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000128 -0.000001096 -0.000000875 2 9 -0.000000009 -0.000000389 -0.000000227 3 9 0.000001092 0.000001364 0.000000552 4 8 0.000000275 0.000000282 0.000000089 5 7 -0.000000638 0.000000519 0.000000481 6 7 -0.000000645 0.000000222 0.000000715 7 7 -0.000001015 0.000000834 0.000000997 8 7 0.000000094 -0.000000416 -0.000000268 9 7 -0.000000250 0.000000209 0.000000104 10 6 -0.000001273 0.000000786 0.000001254 11 6 -0.000000786 0.000000500 0.000000814 12 6 -0.000000594 -0.000000280 0.000000188 13 6 0.000000213 0.000000375 0.000000006 14 6 0.000000224 -0.000000505 -0.000000409 15 6 0.000001049 -0.000000163 -0.000000557 16 6 0.000000158 -0.000000592 -0.000000463 17 6 -0.000000266 -0.000001116 -0.000000792 18 6 -0.000000089 -0.000000607 -0.000000647 19 6 -0.000000183 -0.000000258 0.000000288 20 6 -0.000000145 -0.000000525 -0.000000203 21 6 -0.000000441 -0.000000743 -0.000000423 22 6 -0.000000339 -0.000000658 -0.000000289 23 6 -0.000000327 -0.000000038 -0.000000110 24 6 0.000000108 0.000000077 -0.000000005 25 6 0.000000165 -0.000000164 -0.000000178 26 6 0.000000273 0.000000277 0.000000216 27 6 0.000000657 0.000000733 0.000000229 28 6 0.000000665 0.000000949 0.000000549 29 6 0.000000669 0.000000778 0.000000227 30 6 0.000000449 0.000000300 -0.000000011 31 6 0.000000150 0.000000124 0.000000117 32 1 -0.000001120 0.000001002 0.000001319 33 1 -0.000000763 0.000000438 0.000000673 34 1 0.000000157 0.000000201 0.000000091 35 1 0.000000108 -0.000000570 -0.000000574 36 1 -0.000000342 -0.000001453 -0.000000898 37 1 -0.000000677 -0.000001073 -0.000000590 38 1 -0.000000698 -0.000000819 -0.000000336 39 1 0.000000317 0.000000399 0.000000170 40 1 0.000000331 0.000000143 -0.000000107 41 1 0.000000672 0.000000914 0.000000390 42 1 0.000000805 0.000000925 0.000000361 43 1 0.000000307 0.000000131 -0.000000037 44 1 -0.000000608 -0.000000251 0.000000007 45 1 -0.000000613 -0.000000221 0.000000099 46 1 0.000000976 0.000000028 -0.000000488 47 1 0.000000982 -0.000000521 -0.000000885 48 1 0.000001052 -0.000000052 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001453 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 0.000000200 RMS 0.000000046 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.27D-12 DEPred=-3.43D-11 R= 6.63D-02 Trust test= 6.63D-02 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.45323723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Quartic linear search produced a step of -0.52498. Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 -0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 0.00000 -0.00000 2.64887 R34 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 -0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 0.00000 2.64640 R40 2.61857 0.00000 -0.00000 0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 -0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 -0.00000 0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 -0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 -0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 -0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 -0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92668 -0.00000 -0.00000 0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 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0.00425 D101 -3.12425 0.00000 -0.00000 -0.00000 -0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 -0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 -0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 0.00000 0.00000 -0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 -0.00000 0.00000 0.00000 -3.14113 D110 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D111 0.00521 0.00000 -0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 -0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 -0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.349385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972147 6.683889 2 9 0 -2.022718 10.800284 2.799956 3 9 0 2.363362 9.401676 -0.057874 4 8 0 1.083670 8.433649 4.451401 5 7 0 1.115799 11.188037 5.100697 6 7 0 2.092482 10.915208 5.989034 7 7 0 2.736812 12.567193 4.584381 8 7 0 -0.483742 7.382291 6.488683 9 7 0 3.757605 4.217031 11.984184 10 6 0 3.038564 11.767002 5.638116 11 6 0 1.518608 12.169524 4.271781 12 6 0 -0.113288 10.433298 5.104930 13 6 0 -0.057444 9.194438 4.170707 14 6 0 -1.348430 8.333690 4.370285 15 6 0 -1.349778 7.107165 3.450947 16 6 0 -1.467935 7.888967 5.800947 17 6 0 -2.181498 7.280204 8.044549 18 6 0 -0.860940 7.037300 7.767577 19 6 0 2.977491 4.699676 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110906 6.377413 10.061344 22 6 0 0.818114 5.803922 10.912878 23 6 0 2.015368 5.291657 10.394971 24 6 0 2.267374 5.364761 9.019360 25 6 0 1.329198 5.937569 8.175649 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172047 9.309957 1.960958 28 6 0 1.278449 9.746383 0.649447 29 6 0 0.303698 10.525244 0.045849 30 6 0 -0.815979 10.874530 0.793108 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979971 11.816139 6.168295 33 1 0 0.898770 12.558106 3.475565 34 1 0 0.937438 8.020064 5.322185 35 1 0 -2.212719 8.960730 4.132439 36 1 0 -2.731542 7.071933 8.950879 37 1 0 -1.022418 6.792072 10.479769 38 1 0 0.628992 5.756738 11.979932 39 1 0 3.195411 4.970036 8.619769 40 1 0 1.519391 5.989283 7.109469 41 1 0 1.954081 8.706427 2.404513 42 1 0 0.422941 10.848263 -0.982149 43 1 0 -1.610941 11.481366 0.373714 44 1 0 -0.936752 11.089834 4.817265 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459625 6.501013 3.633324 47 1 0 -2.235845 6.493273 3.632624 48 1 0 -1.352884 7.413208 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786257 0.000000 5 N 5.428727 3.910761 5.599854 2.830066 0.000000 6 N 5.889398 5.207523 6.239331 3.088714 1.348142 7 N 7.615163 5.381382 5.631208 4.453847 2.190054 8 N 2.554263 5.259071 7.418985 2.777167 4.355312 9 N 9.345455 12.692572 13.184674 9.037290 10.146746 10 C 7.175846 5.882709 6.204431 4.042418 2.078711 11 C 6.595885 4.072110 5.207735 3.765395 1.346356 12 C 4.081847 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714441 3.809956 5.600359 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318380 9.529201 4.990237 5.899965 18 C 2.541608 6.339324 8.787723 4.090027 5.314919 19 C 8.186564 11.574899 12.281271 8.002262 9.145354 20 C 3.981020 7.626405 9.492823 4.770565 6.023318 21 C 4.698409 8.714618 10.847431 6.093158 7.018185 22 C 6.072019 9.942508 11.648564 6.981165 7.928352 23 C 6.761970 10.214468 11.237230 6.787208 7.975328 24 C 6.292199 9.307565 9.934892 5.628985 7.112846 25 C 4.977259 7.986201 8.992244 4.490070 6.088373 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417184 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790582 4.731319 31 C 5.588269 1.354314 4.064524 3.680152 3.700752 32 H 7.951300 6.957726 6.870825 4.772581 3.120538 33 H 6.798852 3.475842 4.959161 4.242356 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180711 35 H 2.836820 2.279379 6.220424 3.353466 4.120371 36 H 2.449982 7.227509 10.608647 6.054372 6.824094 37 H 4.422725 8.720430 11.371696 6.593300 7.268487 38 H 6.770983 10.804669 12.696551 8.003210 8.778375 39 H 7.117951 9.751455 9.779225 5.816473 7.441249 40 H 4.918266 7.366421 7.982952 3.637321 5.587942 41 H 6.558435 4.511712 2.591184 2.240931 3.759058 42 H 8.859638 4.504206 2.590779 5.982507 6.131601 43 H 7.345500 2.553446 4.506269 5.759951 5.464936 44 H 4.159687 2.309263 6.124346 3.357273 2.074354 45 H 3.480428 3.831555 6.766399 2.732966 2.038050 46 H 4.210522 4.649891 5.477960 2.605013 5.157843 47 H 3.467499 4.391936 6.575052 3.931239 5.952275 48 H 4.608118 3.475544 4.880062 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400919 6.393868 0.000000 9 N 9.142211 11.203762 7.629444 0.000000 10 C 1.320518 1.357098 5.688215 9.888967 0.000000 11 C 2.202635 1.319046 5.642842 11.302054 2.083065 12 C 2.424727 3.598270 3.370557 10.047384 3.463701 13 C 3.299931 4.399372 2.972982 10.018962 4.284465 14 C 4.596135 5.887070 2.477994 10.049375 5.713208 15 C 5.726450 6.913523 3.170735 10.356369 6.764269 16 C 4.676546 6.406694 1.303203 8.889421 5.947621 17 C 5.975391 8.007171 2.305106 7.757364 7.291866 18 C 5.188842 7.325043 1.377267 6.860369 6.489284 19 C 8.204594 10.327961 6.484383 1.161955 9.037718 20 C 5.575140 7.814136 2.460772 5.391485 6.785914 21 C 6.483071 8.741853 3.729972 4.830108 7.650606 22 C 7.210652 9.459022 4.874380 3.508066 8.265098 23 C 7.144407 9.338996 5.086785 2.591488 8.099672 24 C 6.326209 8.471388 4.247751 3.511162 7.281224 25 C 5.490062 7.670104 2.867024 4.833461 6.583563 26 C 4.052580 4.377409 4.430649 11.359820 4.677859 27 C 4.432767 4.465470 5.192093 11.536379 4.800254 28 C 5.526299 5.056431 6.541478 12.852867 5.662836 29 C 6.218783 5.539664 7.211680 13.937247 6.347826 30 C 5.954699 5.464539 6.689222 13.801454 6.255246 31 C 4.940242 4.905888 5.362568 12.578088 5.471467 32 H 2.099149 2.149025 6.299714 9.571858 1.081551 33 H 3.231344 2.146615 6.146485 12.253287 3.143435 34 H 3.187581 4.945551 1.946080 8.173043 4.307445 35 H 5.079536 6.140740 3.321554 10.945198 6.141514 36 H 6.842113 8.897589 3.348333 7.711060 8.143230 37 H 6.846134 9.068596 4.070294 5.634068 8.042581 38 H 8.040054 10.272262 5.833902 3.486967 9.063550 39 H 6.594110 8.614607 4.888422 3.493188 7.423854 40 H 5.084146 7.150320 2.517615 5.649188 6.152625 41 H 4.212678 4.502222 4.937284 10.732076 4.582511 42 H 7.168629 6.268571 8.285432 14.940516 7.177289 43 H 6.750385 6.149121 7.447540 14.710366 7.029467 44 H 3.252660 3.966346 4.092033 10.983494 4.115275 45 H 2.499607 4.181590 2.757105 9.226336 3.733250 46 H 5.616737 6.922446 2.988363 9.630081 6.632281 47 H 6.621223 7.907318 3.466597 10.528593 7.723575 48 H 6.082930 6.931982 4.178291 11.320455 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199307 4.781302 4.814825 3.912039 4.671497 18 C 6.650005 4.379666 4.270400 3.668768 4.344783 19 C 10.340030 8.969276 8.934654 8.918502 9.256061 20 C 7.357551 5.361037 5.284903 4.931625 5.474770 21 C 8.350025 6.404393 6.529785 6.143829 6.764961 22 C 9.225820 7.485379 7.597307 7.341605 7.878999 23 C 9.222000 7.678033 7.633460 7.540951 7.927153 24 C 8.330964 6.832304 6.601563 6.595640 6.864909 25 C 7.356177 5.632199 5.345047 5.233725 5.555869 26 C 3.298953 2.513351 1.523503 2.534425 2.996707 27 C 3.692848 3.577505 2.531400 3.620878 3.664964 28 C 4.364698 4.718063 3.806380 4.768735 4.660628 29 C 4.694482 5.077069 4.349244 5.121834 5.100190 30 C 4.385027 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614541 7.613452 33 H 1.081274 2.862498 3.565365 4.867866 5.896552 34 H 4.319621 2.641008 1.922198 2.495930 3.092940 35 H 4.923269 2.742591 2.168246 1.093959 2.155181 36 H 8.120541 5.739805 5.874170 4.948421 5.670959 37 H 8.597263 6.555451 6.819589 6.309411 7.043493 38 H 10.066322 8.347865 8.559963 8.273911 8.859050 39 H 8.576089 7.290324 6.944119 7.072395 7.207134 40 H 6.800578 5.141312 4.625554 4.606926 4.781901 41 H 3.958455 3.814231 2.720998 3.861318 3.816824 42 H 5.527205 6.124726 5.433032 6.173280 6.065533 43 H 5.046044 5.072062 4.696866 5.094051 5.354550 44 H 2.737166 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169095 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767303 27 C 4.871779 7.237143 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573416 8.982521 8.552614 12.926356 9.551941 30 C 5.866608 8.207753 7.960500 12.739925 9.094977 31 C 4.524246 6.845504 6.606870 11.496180 7.764936 32 H 6.725869 7.877737 6.987806 8.814008 7.070915 33 H 5.727962 7.630197 7.210910 11.262548 8.065111 34 H 2.456058 4.205523 3.190600 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826286 2.740810 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510042 8.764531 8.659182 13.630705 9.868275 44 H 3.390477 5.145681 5.013293 9.889705 6.133423 45 H 2.544598 3.911647 3.527757 8.134149 4.477008 46 H 2.764362 4.799051 4.188162 8.566963 5.082366 47 H 2.690590 4.481885 4.391374 9.420235 5.574246 48 H 3.434104 5.704710 5.401272 10.236036 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038591 9.082113 9.040807 7.933341 6.720662 27 C 8.709881 9.620521 9.380325 8.159984 7.072488 28 C 10.092773 11.004223 10.740711 9.499053 8.435245 29 C 10.848342 11.859503 11.722822 10.536152 9.391063 30 C 10.325763 11.436392 11.462145 10.369948 9.136590 31 C 8.970656 10.104607 10.190681 9.150121 7.885584 32 H 7.840335 8.285842 8.018312 7.258226 6.753789 33 H 9.088063 10.046846 10.095853 9.184276 8.130656 34 H 5.124154 6.015096 5.859974 4.742200 3.554226 35 H 6.800225 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249395 5.271427 5.282829 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265321 9.061304 8.689754 7.417619 6.431413 42 H 11.926116 12.926454 12.761291 11.554259 10.430795 43 H 11.052177 12.215059 12.324293 11.278358 10.012407 44 H 7.098542 8.256932 8.569986 7.791051 6.554320 45 H 5.418166 6.521665 6.823486 6.103210 4.910204 46 H 6.438658 7.423642 7.301233 6.143043 4.914273 47 H 6.771796 7.924896 8.077501 7.111219 5.801501 48 H 7.828306 8.929708 8.929456 7.816207 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257116 7.265011 33 H 3.118536 3.594327 4.004608 4.031078 3.601439 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338113 9.150167 10.519371 11.160728 10.513823 38 H 10.060618 10.644252 12.029919 12.855613 12.386475 39 H 8.159302 8.201748 9.487585 10.617647 10.592965 40 H 5.900365 6.136341 7.477014 8.482192 8.319616 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962246 4.031722 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320381 3.653673 4.738866 5.444912 5.226994 47 H 4.006636 4.726723 5.642016 5.964145 5.410572 48 H 2.663787 3.188631 3.929215 4.240287 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937924 4.899522 0.000000 35 H 2.823114 7.116704 4.801453 3.496261 0.000000 36 H 7.842284 8.677251 8.558991 5.246694 5.201356 37 H 9.136144 8.297829 9.273456 5.652405 6.812378 38 H 11.039072 9.039941 10.892917 7.038706 8.940024 39 H 9.449549 7.313986 9.450724 5.027442 8.081438 40 H 7.127322 6.394726 7.532586 2.767151 5.623242 41 H 3.368335 5.285886 4.134763 3.165038 4.518033 42 H 3.389608 8.044756 4.798041 6.928784 6.055452 43 H 2.134963 8.059003 4.132735 6.554556 4.565496 44 H 2.791910 5.150434 2.706496 3.631944 2.574910 45 H 4.098063 4.579261 3.799995 2.544909 3.017904 46 H 4.248065 7.374731 6.209549 2.666750 3.061480 47 H 4.429977 8.567316 6.828813 3.905821 2.517677 48 H 3.069206 7.874696 5.717750 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310181 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757452 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816692 10.106690 7.357372 5.450545 42 H 11.084967 12.244073 13.927729 11.594696 9.501904 43 H 9.709100 11.156531 13.133658 11.554041 9.237551 44 H 6.037513 7.109293 9.066270 8.305765 6.107573 45 H 4.817792 5.517070 7.341620 6.676305 4.594744 46 H 5.810676 6.875701 8.450142 6.369287 4.032612 47 H 5.372560 6.960250 8.855920 7.529303 5.142398 48 H 6.701211 8.108446 9.920197 8.081949 5.695496 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401570 6.062549 4.763050 4.394180 47 H 4.895079 6.879769 5.991000 4.921320 4.816773 48 H 3.550837 5.138578 4.553028 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433677610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000014 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2972 2760. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000146 -0.000001178 -0.000000854 2 9 -0.000000064 -0.000000327 -0.000000231 3 9 0.000001026 0.000001380 0.000000597 4 8 0.000000261 0.000000347 0.000000178 5 7 -0.000000628 0.000000259 0.000000600 6 7 -0.000000908 0.000000520 0.000000674 7 7 -0.000000911 0.000000861 0.000001112 8 7 0.000000112 -0.000000408 -0.000000321 9 7 -0.000000221 0.000000098 0.000000216 10 6 -0.000001009 0.000000727 0.000001147 11 6 -0.000000946 0.000000458 0.000000818 12 6 -0.000000437 -0.000000048 0.000000164 13 6 0.000000108 0.000000076 -0.000000004 14 6 0.000000309 -0.000000353 -0.000000433 15 6 0.000000881 -0.000000221 -0.000000582 16 6 0.000000101 -0.000000582 -0.000000516 17 6 -0.000000219 -0.000001095 -0.000000748 18 6 -0.000000078 -0.000000697 -0.000000491 19 6 -0.000000220 -0.000000038 0.000000086 20 6 -0.000000123 -0.000000521 -0.000000310 21 6 -0.000000493 -0.000000783 -0.000000496 22 6 -0.000000516 -0.000000610 -0.000000260 23 6 -0.000000150 -0.000000214 -0.000000041 24 6 0.000000108 0.000000099 -0.000000048 25 6 0.000000094 -0.000000022 -0.000000137 26 6 0.000000315 0.000000294 0.000000092 27 6 0.000000572 0.000000738 0.000000315 28 6 0.000000768 0.000000947 0.000000412 29 6 0.000000674 0.000000754 0.000000265 30 6 0.000000391 0.000000314 0.000000060 31 6 0.000000233 0.000000085 -0.000000007 32 1 -0.000001133 0.000000996 0.000001312 33 1 -0.000000737 0.000000461 0.000000680 34 1 0.000000191 0.000000217 0.000000047 35 1 0.000000181 -0.000000565 -0.000000529 36 1 -0.000000363 -0.000001400 -0.000000936 37 1 -0.000000652 -0.000001127 -0.000000566 38 1 -0.000000710 -0.000000842 -0.000000292 39 1 0.000000340 0.000000414 0.000000170 40 1 0.000000371 0.000000127 -0.000000058 41 1 0.000000657 0.000000916 0.000000403 42 1 0.000000816 0.000000932 0.000000345 43 1 0.000000305 0.000000140 -0.000000041 44 1 -0.000000616 -0.000000288 0.000000057 45 1 -0.000000641 -0.000000279 0.000000069 46 1 0.000001028 0.000000024 -0.000000479 47 1 0.000001036 -0.000000510 -0.000000884 48 1 0.000001045 -0.000000075 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001400 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 0.000000105 RMS 0.000000026 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= 7.59D-11 DEPred=-1.35D-11 R=-5.63D+00 Trust test=-5.63D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.60627782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 -0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 -0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 -0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 -0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 -0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 -0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00000 -0.00000 3.11795 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 0.00000 0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97791 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 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D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.005964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972134 6.683886 2 9 0 -2.022715 10.800294 2.799959 3 9 0 2.363351 9.401662 -0.057881 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115811 11.188028 5.100698 6 7 0 2.092488 10.915193 5.989039 7 7 0 2.736839 12.567165 4.584382 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757617 4.217059 11.984187 10 6 0 3.038579 11.766976 5.638120 11 6 0 1.518632 12.169507 4.271779 12 6 0 -0.113283 10.433299 5.104929 13 6 0 -0.057447 9.194438 4.170706 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349795 7.107173 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181505 7.280192 8.044545 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977500 4.699699 11.271014 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110928 6.377373 10.061339 22 6 0 0.818096 5.803888 10.912873 23 6 0 2.015374 5.291673 10.394973 24 6 0 2.267399 5.364820 9.019367 25 6 0 1.329219 5.937621 8.175656 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278441 9.746375 0.649443 29 6 0 0.303693 10.525241 0.045847 30 6 0 -0.815980 10.874533 0.793109 31 6 0 -0.919922 10.436971 2.102815 32 1 0 3.979986 11.816107 6.168302 33 1 0 0.898800 12.558091 3.475560 34 1 0 0.937434 8.020063 5.322183 35 1 0 -2.212723 8.960742 4.132446 36 1 0 -2.731551 7.071915 8.950873 37 1 0 -1.022459 6.791991 10.479761 38 1 0 0.628957 5.756670 11.979923 39 1 0 3.195455 4.970134 8.619781 40 1 0 1.519429 5.989368 7.109481 41 1 0 1.954072 8.706416 2.404508 42 1 0 0.422935 10.848259 -0.982152 43 1 0 -1.610940 11.481374 0.373716 44 1 0 -0.936741 11.089841 4.817263 45 1 0 -0.268734 10.108208 6.135430 46 1 0 -0.459643 6.501018 3.633317 47 1 0 -2.235863 6.493284 3.632629 48 1 0 -1.352906 7.413218 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428743 3.910766 5.599857 2.830063 0.000000 6 N 5.889409 5.207527 6.239342 3.088714 1.348142 7 N 7.615180 5.381390 5.631209 4.453838 2.190054 8 N 2.554263 5.259071 7.418984 2.777165 4.355303 9 N 9.345456 12.692567 13.184669 9.037285 10.146722 10 C 7.175858 5.882715 6.204440 4.042414 2.078711 11 C 6.595904 4.072117 5.207732 3.765387 1.346356 12 C 4.081864 3.015544 5.818299 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714430 3.809954 5.600357 2.946549 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248517 17 C 1.714132 6.318387 9.529201 4.990240 5.899975 18 C 2.541609 6.339327 8.787723 4.090027 5.314918 19 C 8.186566 11.574894 12.281266 8.002257 9.145332 20 C 3.981020 7.626405 9.492822 4.770564 6.023309 21 C 4.698408 8.714631 10.847442 6.093172 7.018208 22 C 6.072019 9.942517 11.648572 6.981175 7.928365 23 C 6.761972 10.214465 11.237226 6.787204 7.975309 24 C 6.292201 9.307550 9.934875 5.628965 7.112796 25 C 4.977262 7.986186 8.992227 4.490048 6.088323 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585367 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348484 4.938827 5.162397 30 C 6.908513 2.342898 3.605784 4.790582 4.731324 31 C 5.588276 1.354314 4.064524 3.680152 3.700757 32 H 7.951310 6.957732 6.870838 4.772578 3.120538 33 H 6.798875 3.475851 4.959149 4.242346 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180704 35 H 2.836821 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227517 10.608647 6.054375 6.824106 37 H 4.422724 8.720456 11.371719 6.593326 7.268538 38 H 6.770981 10.804686 12.696567 8.003227 8.778405 39 H 7.117953 9.751430 9.779195 5.816440 7.441174 40 H 4.918270 7.366395 7.982922 3.637277 5.587860 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131606 43 H 7.345507 2.553446 4.506269 5.759951 5.464941 44 H 4.159711 2.309263 6.124344 3.357273 2.074355 45 H 3.480445 3.831553 6.766401 2.732968 2.038050 46 H 4.210513 4.649887 5.477953 2.605014 5.157841 47 H 3.467481 4.391937 6.575051 3.931240 5.952275 48 H 4.608108 3.475539 4.880064 3.343436 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400906 6.393855 0.000000 9 N 9.142180 11.203722 7.629445 0.000000 10 C 1.320518 1.357098 5.688201 9.888925 0.000000 11 C 2.202635 1.319046 5.642833 11.302024 2.083065 12 C 2.424726 3.598270 3.370553 10.047373 3.463701 13 C 3.299933 4.399370 2.972979 10.018957 4.284465 14 C 4.596134 5.887068 2.477995 10.049376 5.713206 15 C 5.726452 6.913521 3.170741 10.356380 6.764268 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975396 8.007180 2.305106 7.757366 7.291872 18 C 5.188836 7.325039 1.377267 6.860369 6.489277 19 C 8.204564 10.327923 6.484383 1.161955 9.037678 20 C 5.575126 7.814122 2.460772 5.391485 6.785897 21 C 6.483092 8.741874 3.729975 4.830108 7.650626 22 C 7.210663 9.459033 4.874382 3.508066 8.265106 23 C 7.144381 9.338965 5.086785 2.591488 8.099639 24 C 6.326146 8.471319 4.247748 3.511162 7.281150 25 C 5.490000 7.670040 2.867020 4.833462 6.583493 26 C 4.052587 4.377411 4.430648 11.359815 4.677864 27 C 4.432776 4.465470 5.192091 11.536374 4.800260 28 C 5.526310 5.056434 6.541477 12.852862 5.662845 29 C 6.218793 5.539671 7.211679 13.937242 6.347837 30 C 5.954707 5.464547 6.689221 13.801449 6.255255 31 C 4.940248 4.905895 5.362568 12.578083 5.471474 32 H 2.099149 2.149025 6.299698 9.571807 1.081551 33 H 3.231344 2.146615 6.146478 12.253260 3.143435 34 H 3.187574 4.945539 1.946078 8.173039 4.307434 35 H 5.079533 6.140740 3.321553 10.945197 6.141512 36 H 6.842120 8.897602 3.348333 7.711063 8.143239 37 H 6.846187 9.068652 4.070301 5.634066 8.042636 38 H 8.040085 10.272295 5.833906 3.486967 9.063582 39 H 6.594018 8.614503 4.888417 3.493190 7.423744 40 H 5.084048 7.150219 2.517608 5.649188 6.152518 41 H 4.212686 4.502218 4.937282 10.732071 4.582515 42 H 7.168640 6.268579 8.285431 14.940511 7.177300 43 H 6.750392 6.149132 7.447539 14.710361 7.029477 44 H 3.252659 3.966348 4.092032 10.983484 4.115275 45 H 2.499606 4.181590 2.757100 9.226326 3.733250 46 H 5.616738 6.922439 2.988372 9.630098 6.632278 47 H 6.621222 7.907316 3.466602 10.528605 7.723573 48 H 6.082935 6.931983 4.178297 11.320468 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199319 4.781315 4.814830 3.912039 4.671491 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.340002 8.969265 8.934649 8.918503 9.256072 20 C 7.357541 5.361035 5.284903 4.931626 5.474775 21 C 8.350048 6.404416 6.529798 6.143834 6.764960 22 C 9.225833 7.485394 7.597316 7.341609 7.879001 23 C 9.221977 7.678024 7.633456 7.540952 7.927162 24 C 8.330907 6.832273 6.601545 6.595638 6.864925 25 C 7.356123 5.632167 5.345028 5.233722 5.555884 26 C 3.298953 2.513351 1.523504 2.534425 2.996706 27 C 3.692845 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768735 4.660626 29 C 4.694485 5.077069 4.349244 5.121834 5.100187 30 C 4.385033 4.390930 3.847890 4.419906 4.641343 31 C 3.694947 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613451 33 H 1.081274 2.862499 3.565362 4.867866 5.896549 34 H 4.319610 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120556 5.739819 5.874175 4.948420 5.670951 37 H 8.597318 6.555497 6.819616 6.309420 7.043488 38 H 10.066354 8.347893 8.559980 8.273916 8.859049 39 H 8.576004 7.290275 6.944090 7.072390 7.207155 40 H 6.800491 5.141255 4.625517 4.606920 4.781925 41 H 3.958448 3.814231 2.720998 3.861317 3.816824 42 H 5.527208 6.124727 5.433032 6.173280 6.065530 43 H 5.046052 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037630 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756235 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960502 12.739920 9.094976 31 C 4.524248 6.845509 6.606873 11.496176 7.764936 32 H 6.725864 7.877740 6.987795 8.813961 7.070894 33 H 5.727965 7.630212 7.210912 11.262523 8.065104 34 H 2.456058 4.205525 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603312 2.937508 37 H 4.826292 2.740803 2.728041 4.582951 2.161411 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137726 6.282736 9.783462 6.917243 42 H 7.638276 10.049650 9.629616 13.945274 10.622946 43 H 6.510044 8.764536 8.659184 13.630701 9.868275 44 H 3.390484 5.145698 5.013301 9.889696 6.133425 45 H 2.544599 3.911660 3.527761 8.134140 4.477007 46 H 2.764363 4.799047 4.188167 8.566978 5.082375 47 H 2.690587 4.481873 4.391372 9.420246 5.574249 48 H 3.434103 5.704704 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038604 9.082123 9.040803 7.933324 6.720644 27 C 8.709893 9.620530 9.380321 8.159966 7.072470 28 C 10.092785 11.004232 10.740707 9.499036 8.435228 29 C 10.848354 11.859513 11.722819 10.536135 9.391047 30 C 10.325775 11.436402 11.462141 10.369932 9.136575 31 C 8.970669 10.104617 10.190678 9.150105 7.885568 32 H 7.840353 8.285848 8.018272 7.258142 6.753712 33 H 9.088087 10.046860 10.095833 9.184226 8.130609 34 H 5.124167 6.015105 5.859971 4.742182 3.554204 35 H 6.800229 8.070055 8.399888 7.542158 6.167023 36 H 2.929708 4.249392 5.271430 5.282837 4.286892 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061313 8.689750 7.417601 6.431394 42 H 11.926127 12.926463 12.761288 11.554243 10.430780 43 H 11.052189 12.215068 12.324290 11.278343 10.012392 44 H 7.098566 8.256949 8.569981 7.791024 6.554292 45 H 5.418191 6.521682 6.823479 6.103179 4.910170 46 H 6.438661 7.423648 7.301247 6.143065 4.914295 47 H 6.771787 7.924891 8.077511 7.111241 5.801523 48 H 7.828307 8.929712 8.929467 7.816223 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645101 6.483822 7.257129 7.265023 33 H 3.118531 3.594316 4.004599 4.031074 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338139 9.150191 10.519395 11.160752 10.513849 38 H 10.060634 10.644269 12.029935 12.855630 12.386491 39 H 8.159274 8.201718 9.487556 10.617620 10.592939 40 H 5.900332 6.136308 7.476983 8.482163 8.319588 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320376 3.653667 4.738859 5.444905 5.226987 47 H 4.006636 4.726722 5.642015 5.964145 5.410572 48 H 2.663788 3.188633 3.929216 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113090 4.158739 0.000000 34 H 4.433457 4.937914 4.899512 0.000000 35 H 2.823116 7.116702 4.801457 3.496261 0.000000 36 H 7.842289 8.677257 8.559009 5.246696 5.201355 37 H 9.136170 8.297884 9.273510 5.652428 6.812387 38 H 11.039089 9.039972 10.892949 7.038721 8.940029 39 H 9.449523 7.313863 9.450647 5.027413 8.081430 40 H 7.127293 6.394611 7.532509 2.767106 5.623234 41 H 3.368335 5.285892 4.134750 3.165038 4.518034 42 H 3.389608 8.044771 4.798038 6.928784 6.055453 43 H 2.134963 8.059015 4.132741 6.554556 4.565498 44 H 2.791908 5.150434 2.706500 3.631943 2.574910 45 H 4.098062 4.579260 3.799997 2.544909 3.017898 46 H 4.248060 7.374729 6.209540 2.666756 3.061480 47 H 4.429977 8.567314 6.828812 3.905824 2.517679 48 H 3.069204 7.874701 5.717748 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310162 0.000000 38 H 4.711478 2.459583 0.000000 39 H 6.297341 4.956762 4.300709 0.000000 40 H 4.757464 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816716 10.106706 7.357341 5.450508 42 H 11.084969 12.244097 13.927746 11.594669 9.501876 43 H 9.709105 11.156557 13.133674 11.554015 9.237525 44 H 6.037533 7.109341 9.066300 8.305721 6.107525 45 H 4.817807 5.517119 7.341650 6.676257 4.594687 46 H 5.810671 6.875698 8.450144 6.369315 4.032645 47 H 5.372546 6.960229 8.855908 7.529335 5.142436 48 H 6.701203 8.108443 9.920198 8.081969 5.695518 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492817 6.401562 6.062543 4.763050 4.394181 47 H 4.895078 6.879769 5.991000 4.921322 4.816771 48 H 3.550841 5.138576 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435908208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000013 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2378. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2716 2646. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000040 -0.000001128 -0.000000878 2 9 -0.000000023 -0.000000367 -0.000000249 3 9 0.000001072 0.000001375 0.000000570 4 8 0.000000264 0.000000322 0.000000098 5 7 -0.000000758 0.000000432 0.000000425 6 7 -0.000000662 0.000000240 0.000000846 7 7 -0.000001103 0.000000776 0.000001075 8 7 0.000000119 -0.000000394 -0.000000394 9 7 -0.000000234 0.000000155 0.000000157 10 6 -0.000001143 0.000000893 0.000001077 11 6 -0.000000622 0.000000611 0.000000826 12 6 -0.000000607 -0.000000258 0.000000168 13 6 0.000000159 0.000000227 -0.000000005 14 6 0.000000249 -0.000000461 -0.000000376 15 6 0.000000964 -0.000000176 -0.000000581 16 6 0.000000072 -0.000000534 -0.000000552 17 6 -0.000000351 -0.000001085 -0.000000767 18 6 -0.000000125 -0.000000642 -0.000000530 19 6 -0.000000472 0.000000010 -0.000000050 20 6 -0.000000123 -0.000000527 -0.000000267 21 6 -0.000000401 -0.000000786 -0.000000275 22 6 -0.000000139 -0.000000747 -0.000000338 23 6 -0.000000228 -0.000000135 -0.000000040 24 6 0.000000080 0.000000039 0.000000256 25 6 0.000000285 -0.000000209 -0.000000126 26 6 0.000000286 0.000000301 0.000000155 27 6 0.000000635 0.000000739 0.000000250 28 6 0.000000701 0.000000955 0.000000485 29 6 0.000000664 0.000000772 0.000000251 30 6 0.000000428 0.000000301 0.000000021 31 6 0.000000162 0.000000125 0.000000054 32 1 -0.000001167 0.000000985 0.000001309 33 1 -0.000000747 0.000000418 0.000000715 34 1 0.000000169 0.000000193 0.000000106 35 1 0.000000161 -0.000000578 -0.000000554 36 1 -0.000000362 -0.000001440 -0.000000885 37 1 -0.000000685 -0.000001048 -0.000000577 38 1 -0.000000702 -0.000000785 -0.000000395 39 1 0.000000245 0.000000408 0.000000168 40 1 0.000000326 0.000000124 -0.000000141 41 1 0.000000673 0.000000912 0.000000400 42 1 0.000000811 0.000000926 0.000000358 43 1 0.000000311 0.000000127 -0.000000037 44 1 -0.000000603 -0.000000264 0.000000032 45 1 -0.000000622 -0.000000240 0.000000138 46 1 0.000001011 0.000000016 -0.000000480 47 1 0.000001018 -0.000000509 -0.000000889 48 1 0.000001051 -0.000000065 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 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 0.000000311 RMS 0.000000060 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= -9.09D-13 DEPred=-1.01D-11 R= 9.04D-02 Trust test= 9.04D-02 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-7.25152164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -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 0.000356 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.843854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961279 7.972160 6.683892 2 9 0 -2.022721 10.800271 2.799952 3 9 0 2.363376 9.401692 -0.057866 4 8 0 1.083674 8.433652 4.451403 5 7 0 1.115788 11.188044 5.100697 6 7 0 2.092475 10.915219 5.989030 7 7 0 2.736788 12.567215 4.584383 8 7 0 -0.483740 7.382282 6.488680 9 7 0 3.757597 4.217008 11.984179 10 6 0 3.038548 11.767023 5.638113 11 6 0 1.518586 12.169538 4.271784 12 6 0 -0.113294 10.433297 5.104931 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348425 8.333683 4.370282 15 6 0 -1.349763 7.107157 3.450945 16 6 0 -1.467932 7.888963 5.800945 17 6 0 -2.181491 7.280218 8.044553 18 6 0 -0.860936 7.037302 7.767576 19 6 0 2.977483 4.699656 11.271008 20 6 0 0.126037 6.446910 8.681543 21 6 0 -0.110885 6.377452 10.061348 22 6 0 0.818133 5.803955 10.912882 23 6 0 2.015363 5.291643 10.394968 24 6 0 2.267350 5.364707 9.019352 25 6 0 1.329177 5.937521 8.175642 26 6 0 0.054300 9.652226 2.721914 27 6 0 1.172055 9.309965 1.960963 28 6 0 1.278458 9.746392 0.649453 29 6 0 0.303704 10.525247 0.045852 30 6 0 -0.815977 10.874526 0.793108 31 6 0 -0.919921 10.436962 2.102814 32 1 0 3.979957 11.816166 6.168290 33 1 0 0.898743 12.558117 3.475571 34 1 0 0.937442 8.020064 5.322186 35 1 0 -2.212717 8.960718 4.132432 36 1 0 -2.731533 7.071952 8.950886 37 1 0 -1.022378 6.792149 10.479777 38 1 0 0.629026 5.756803 11.979940 39 1 0 3.195369 4.969945 8.619757 40 1 0 1.519355 5.989205 7.109457 41 1 0 1.954092 8.706439 2.404519 42 1 0 0.422947 10.848268 -0.982146 43 1 0 -1.610941 11.481358 0.373712 44 1 0 -0.936762 11.089827 4.817265 45 1 0 -0.268740 10.108204 6.135432 46 1 0 -0.459610 6.501008 3.633328 47 1 0 -2.235830 6.493262 3.632618 48 1 0 -1.352864 7.413199 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895313 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643127 4.240032 4.786257 0.000000 5 N 5.428710 3.910759 5.599849 2.830069 0.000000 6 N 5.889386 5.207521 6.239319 3.088713 1.348142 7 N 7.615146 5.381377 5.631203 4.453854 2.190054 8 N 2.554264 5.259071 7.418986 2.777168 4.355320 9 N 9.345453 12.692574 13.184675 9.037292 10.146764 10 C 7.175832 5.882705 6.204420 4.042422 2.078711 11 C 6.595866 4.072105 5.207735 3.765403 1.346356 12 C 4.081829 3.015544 5.818297 2.420416 1.442326 13 C 4.030176 2.884441 4.876900 1.399904 2.493155 14 C 2.843376 3.000779 5.875935 2.435505 3.840994 15 C 3.714452 3.809955 5.600362 2.946544 5.045222 16 C 1.736837 4.217756 7.161909 2.937455 4.248516 17 C 1.714133 6.318371 9.529200 4.990234 5.899953 18 C 2.541608 6.339319 8.787723 4.090025 5.314917 19 C 8.186563 11.574901 12.281273 8.002265 9.145372 20 C 3.981020 7.626403 9.492823 4.770565 6.023323 21 C 4.698410 8.714604 10.847419 6.093145 7.018161 22 C 6.072020 9.942498 11.648554 6.981155 7.928336 23 C 6.761969 10.214469 11.237231 6.787210 7.975342 24 C 6.292197 9.307578 9.934906 5.629002 7.112890 25 C 4.977257 7.986213 8.992258 4.490088 6.088417 26 C 5.254865 2.374472 3.622399 2.352800 3.023922 27 C 6.417182 3.623743 2.345918 2.641596 3.659000 28 C 7.585363 4.078370 1.340210 4.026917 4.681709 29 C 7.825723 3.615655 2.348484 4.938827 5.162387 30 C 6.908501 2.342898 3.605784 4.790581 4.731314 31 C 5.588262 1.354314 4.064524 3.680151 3.700748 32 H 7.951288 6.957721 6.870811 4.772584 3.120538 33 H 6.798831 3.475836 4.959168 4.242365 2.136643 34 H 4.129959 4.780563 5.734731 0.975039 3.180717 35 H 2.836819 2.279376 6.220424 3.353466 4.120372 36 H 2.449983 7.227500 10.608647 6.054368 6.824078 37 H 4.422726 8.720404 11.371674 6.593275 7.268435 38 H 6.770984 10.804652 12.696533 8.003192 8.778342 39 H 7.117948 9.751477 9.779250 5.816501 7.441317 40 H 4.918261 7.366444 7.982980 3.637360 5.588015 41 H 6.558435 4.511712 2.591184 2.240932 3.759055 42 H 8.859635 4.504206 2.590779 5.982507 6.131595 43 H 7.345492 2.553446 4.506269 5.759951 5.464932 44 H 4.159665 2.309264 6.124346 3.357273 2.074354 45 H 3.480411 3.831557 6.766398 2.732966 2.038050 46 H 4.210531 4.649892 5.477968 2.605012 5.157845 47 H 3.467518 4.391933 6.575054 3.931238 5.952275 48 H 4.608129 3.475545 4.880063 3.343425 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400929 6.393878 0.000000 9 N 9.142235 11.203793 7.629443 0.000000 10 C 1.320517 1.357098 5.688227 9.888999 0.000000 11 C 2.202635 1.319045 5.642850 11.302077 2.083065 12 C 2.424727 3.598270 3.370561 10.047392 3.463701 13 C 3.299929 4.399373 2.972983 10.018964 4.284465 14 C 4.596137 5.887071 2.477993 10.049372 5.713209 15 C 5.726449 6.913525 3.170729 10.356358 6.764269 16 C 4.676548 6.406695 1.303203 8.889419 5.947623 17 C 5.975382 8.007158 2.305106 7.757362 7.291857 18 C 5.188844 7.325045 1.377267 6.860367 6.489287 19 C 8.204618 10.327990 6.484382 1.161955 9.037749 20 C 5.575149 7.814146 2.460772 5.391483 6.785926 21 C 6.483048 8.741829 3.729968 4.830108 7.650583 22 C 7.210637 9.459008 4.874377 3.508066 8.265084 23 C 7.144427 9.339021 5.086784 2.591488 8.099699 24 C 6.326264 8.471449 4.247753 3.511160 7.281289 25 C 5.490116 7.670160 2.867027 4.833460 6.583623 26 C 4.052574 4.377407 4.430650 11.359822 4.677854 27 C 4.432757 4.465468 5.192094 11.536381 4.800247 28 C 5.526289 5.056426 6.541478 12.852868 5.662826 29 C 6.218774 5.539656 7.211680 13.937249 6.347816 30 C 5.954692 5.464531 6.689222 13.801456 6.255237 31 C 4.940236 4.905883 5.362568 12.578090 5.471461 32 H 2.099149 2.149024 6.299727 9.571897 1.081551 33 H 3.231344 2.146615 6.146491 12.253307 3.143435 34 H 3.187586 4.945562 1.946081 8.173045 4.307454 35 H 5.079538 6.140739 3.321555 10.945198 6.141515 36 H 6.842101 8.897573 3.348333 7.711055 8.143217 37 H 6.846081 9.068538 4.070288 5.634069 8.042524 38 H 8.040021 10.272226 5.833898 3.486968 9.063515 39 H 6.594193 8.614700 4.888426 3.493186 7.423951 40 H 5.084234 7.150410 2.517622 5.649187 6.152722 41 H 4.212668 4.502223 4.937285 10.732078 4.582505 42 H 7.168619 6.268563 8.285432 14.940518 7.177278 43 H 6.750378 6.149113 7.447539 14.710368 7.029458 44 H 3.252661 3.966344 4.092034 10.983501 4.115274 45 H 2.499609 4.181589 2.757111 9.226344 3.733251 46 H 5.616736 6.922452 2.988354 9.630067 6.632284 47 H 6.621224 7.907319 3.466593 10.528583 7.723576 48 H 6.082925 6.931980 4.178286 11.320443 6.979494 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368280 1.552632 0.000000 14 C 4.789911 2.544334 1.564406 0.000000 15 C 5.876131 3.915064 2.558298 1.532824 0.000000 16 C 5.438837 2.965318 2.520201 1.502948 2.479452 17 C 7.199292 4.781289 4.814820 3.912039 4.671504 18 C 6.650003 4.379661 4.270397 3.668767 4.344782 19 C 10.340051 8.969284 8.934657 8.918500 9.256052 20 C 7.357557 5.361036 5.284903 4.931624 5.474766 21 C 8.350000 6.404370 6.529771 6.143824 6.764962 22 C 9.225805 7.485363 7.597296 7.341601 7.878998 23 C 9.222018 7.678039 7.633462 7.540949 7.927144 24 C 8.331013 6.832332 6.601578 6.595642 6.864895 25 C 7.356224 5.632228 5.345064 5.233728 5.555855 26 C 3.298953 2.513350 1.523503 2.534426 2.996708 27 C 3.692849 3.577503 2.531399 3.620879 3.664966 28 C 4.364697 4.718061 3.806379 4.768736 4.660630 29 C 4.694479 5.077068 4.349244 5.121834 5.100192 30 C 4.385023 4.390929 3.847890 4.419905 4.641347 31 C 3.694938 3.108595 2.562015 3.122309 3.617986 32 H 3.127292 4.449468 5.211947 6.614543 7.613452 33 H 1.081274 2.862498 3.565368 4.867866 5.896555 34 H 4.319630 2.641011 1.922198 2.495930 3.092935 35 H 4.923268 2.742593 2.168247 1.093959 2.155181 36 H 8.120523 5.739789 5.874164 4.948422 5.670968 37 H 8.597209 6.555407 6.819563 6.309402 7.043499 38 H 10.066288 8.347837 8.559945 8.273905 8.859052 39 H 8.576165 7.290368 6.944145 7.072399 7.207115 40 H 6.800655 5.141364 4.625586 4.606932 4.781879 41 H 3.958459 3.814229 2.720999 3.861320 3.816827 42 H 5.527202 6.124725 5.433032 6.173280 6.065535 43 H 5.046038 5.072062 4.696866 5.094050 5.354551 44 H 2.737163 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177099 2.725876 4.169097 46 H 6.037642 4.212890 2.775802 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238381 2.824817 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609412 5.698428 0.000000 20 C 3.594175 2.534728 1.469018 4.229535 0.000000 21 C 4.719881 3.028178 2.501873 3.717027 1.401720 22 C 5.975387 4.405043 3.772713 2.451637 2.423069 23 C 6.323327 5.205042 4.268912 1.429534 2.800004 24 C 5.539164 4.940810 3.761740 2.452863 2.422911 25 C 4.155855 3.760959 2.484479 3.718940 1.401057 26 C 3.860922 6.241448 5.756231 10.303396 6.767302 27 C 4.871780 7.237141 6.558567 10.544736 7.379528 28 C 6.126220 8.528820 7.910996 11.881653 8.759517 29 C 6.573415 8.982518 8.552612 12.926358 9.551940 30 C 5.866606 8.207748 7.960497 12.739927 9.094975 31 C 4.524244 6.845499 6.606867 11.496182 7.764935 32 H 6.725872 7.877730 6.987811 8.814046 7.070930 33 H 5.727959 7.630180 7.210907 11.262567 8.065114 34 H 2.456058 4.205520 3.190599 7.111636 3.797166 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603303 2.937504 37 H 4.826281 2.740816 2.728039 4.582953 2.161409 38 H 6.864642 5.070214 4.647975 2.671216 3.407150 39 H 6.181645 5.880378 4.631824 2.673886 3.406765 40 H 3.774277 4.029563 2.682800 4.594298 2.149949 41 H 4.890217 7.137726 6.282737 9.783469 6.917245 42 H 7.638274 10.049645 9.629613 13.945281 10.622946 43 H 6.510039 8.764525 8.659178 13.630707 9.868273 44 H 3.390471 5.145664 5.013286 9.889712 6.133422 45 H 2.544597 3.911632 3.527751 8.134157 4.477009 46 H 2.764362 4.799057 4.188160 8.566950 5.082360 47 H 2.690593 4.481899 4.391377 9.420226 5.574245 48 H 3.434104 5.704717 5.401271 10.236026 6.523398 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401448 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038578 9.082103 9.040808 7.933356 6.720677 27 C 8.709868 9.620510 9.380326 8.159999 7.072503 28 C 10.092761 11.004212 10.740712 9.499067 8.435259 29 C 10.848330 11.859493 11.722824 10.536165 9.391076 30 C 10.325750 11.436382 11.462146 10.369961 9.136603 31 C 8.970643 10.104597 10.190683 9.150134 7.885597 32 H 7.840313 8.285829 8.018344 7.258299 6.753856 33 H 9.088038 10.046830 10.095867 9.184320 8.130697 34 H 5.124142 6.015086 5.859976 4.742216 3.554245 35 H 6.800221 8.070050 8.399889 7.542167 6.167032 36 H 2.929719 4.249397 5.271422 5.282822 4.286876 37 H 1.085300 2.133445 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265310 9.061294 8.689756 7.417635 6.431429 42 H 11.926103 12.926444 12.761293 11.554273 10.430808 43 H 11.052164 12.215049 12.324294 11.278371 10.012419 44 H 7.098518 8.256915 8.569991 7.791076 6.554345 45 H 5.418141 6.521647 6.823492 6.103238 4.910234 46 H 6.438658 7.423639 7.301221 6.143024 4.914254 47 H 6.771807 7.924902 8.077494 7.111200 5.801481 48 H 7.828306 8.929705 8.929447 7.816194 6.535061 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654284 5.645083 6.483797 7.257104 7.265002 33 H 3.118539 3.594334 4.004614 4.031080 3.601438 34 H 3.194574 3.607867 4.993089 5.875139 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094463 36 H 7.295120 8.312985 9.599294 10.021853 9.202079 37 H 8.338088 9.150143 10.519348 11.160704 10.513798 38 H 10.060600 10.644235 12.029901 12.855596 12.386457 39 H 8.159327 8.201774 9.487610 10.617671 10.592988 40 H 5.900394 6.136372 7.477042 8.482217 8.319640 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084131 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031722 45 H 3.458956 4.487680 5.711454 6.130628 5.424679 46 H 3.320385 3.653679 4.738872 5.444918 5.226998 47 H 4.006636 4.726725 5.642017 5.964146 5.410571 48 H 2.663787 3.188630 3.929215 4.240288 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514530 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937933 4.899531 0.000000 35 H 2.823113 7.116706 4.801450 3.496261 0.000000 36 H 7.842277 8.677240 8.558971 5.246690 5.201356 37 H 9.136119 8.297772 9.273402 5.652381 6.812370 38 H 11.039055 9.039905 10.892883 7.038690 8.940020 39 H 9.449572 7.314096 9.450793 5.027468 8.081445 40 H 7.127347 6.394829 7.532655 2.767192 5.623249 41 H 3.368335 5.285878 4.134772 3.165038 4.518034 42 H 3.389609 8.044742 4.798043 6.928783 6.055450 43 H 2.134963 8.058994 4.132730 6.554556 4.565494 44 H 2.791910 5.150434 2.706492 3.631945 2.574909 45 H 4.098064 4.579262 3.799993 2.544911 3.017909 46 H 4.248069 7.374733 6.209556 2.666745 3.061481 47 H 4.429976 8.567319 6.828813 3.905819 2.517675 48 H 3.069207 7.874691 5.717751 3.760563 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.310197 0.000000 38 H 4.711490 2.459586 0.000000 39 H 6.297321 4.956762 4.300709 0.000000 40 H 4.757441 4.296996 4.956642 2.475665 0.000000 41 H 8.214715 8.816669 10.106673 7.357400 5.450578 42 H 11.084964 12.244049 13.927712 11.594720 9.501929 43 H 9.709094 11.156506 13.133640 11.554063 9.237574 44 H 6.037494 7.109248 9.066242 8.305805 6.107618 45 H 4.817775 5.517021 7.341590 6.676349 4.594798 46 H 5.810683 6.875706 8.450142 6.369262 4.032582 47 H 5.372576 6.960271 8.855933 7.529274 5.142363 48 H 6.701219 8.108449 9.920197 8.081931 5.695477 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961571 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492829 6.401576 6.062553 4.763049 4.394180 47 H 4.895082 6.879769 5.990998 4.921318 4.816776 48 H 3.550835 5.138579 4.553030 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312748 0.0724248 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434441088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000028 0.000018 -0.000025 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2604 2512. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000236 -0.000001206 -0.000000801 2 9 -0.000000116 -0.000000261 -0.000000212 3 9 0.000000963 0.000001390 0.000000646 4 8 0.000000248 0.000000436 0.000000274 5 7 -0.000000615 -0.000000036 0.000000829 6 7 -0.000001158 0.000000809 0.000000577 7 7 -0.000000789 0.000000955 0.000001270 8 7 0.000000088 -0.000000377 -0.000000315 9 7 -0.000000247 -0.000000005 0.000000289 10 6 -0.000000784 0.000000615 0.000001050 11 6 -0.000001117 0.000000386 0.000000724 12 6 -0.000000292 0.000000212 0.000000156 13 6 0.000000021 -0.000000232 0.000000021 14 6 0.000000415 -0.000000193 -0.000000483 15 6 0.000000752 -0.000000281 -0.000000622 16 6 0.000000168 -0.000000656 -0.000000409 17 6 -0.000000123 -0.000001123 -0.000000761 18 6 -0.000000078 -0.000000724 -0.000000493 19 6 -0.000000090 0.000000115 0.000000009 20 6 -0.000000166 -0.000000493 -0.000000431 21 6 -0.000000472 -0.000000799 -0.000000441 22 6 -0.000000762 -0.000000516 -0.000000243 23 6 -0.000000072 -0.000000349 0.000000031 24 6 0.000000135 0.000000099 -0.000000133 25 6 0.000000041 0.000000048 -0.000000175 26 6 0.000000321 0.000000307 -0.000000013 27 6 0.000000524 0.000000742 0.000000381 28 6 0.000000859 0.000000967 0.000000242 29 6 0.000000679 0.000000719 0.000000316 30 6 0.000000340 0.000000333 0.000000118 31 6 0.000000298 0.000000059 -0.000000176 32 1 -0.000001120 0.000000988 0.000001326 33 1 -0.000000733 0.000000501 0.000000658 34 1 0.000000205 0.000000209 0.000000020 35 1 0.000000224 -0.000000553 -0.000000507 36 1 -0.000000416 -0.000001350 -0.000000971 37 1 -0.000000624 -0.000001186 -0.000000557 38 1 -0.000000721 -0.000000864 -0.000000276 39 1 0.000000371 0.000000428 0.000000156 40 1 0.000000410 0.000000118 0.000000002 41 1 0.000000638 0.000000913 0.000000414 42 1 0.000000826 0.000000938 0.000000331 43 1 0.000000308 0.000000145 -0.000000043 44 1 -0.000000639 -0.000000330 0.000000115 45 1 -0.000000645 -0.000000323 -0.000000012 46 1 0.000001074 0.000000022 -0.000000452 47 1 0.000001068 -0.000000507 -0.000000886 48 1 0.000001039 -0.000000089 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 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 0.000000325 RMS 0.000000073 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= -4.77D-11 DEPred=-3.84D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.17417194D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43585 0.56415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 0.00000 -0.00000 0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 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-0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 -0.00000 0.00000 -3.13453 D99 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.12425 -0.00000 -0.00000 0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 -0.00000 0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 -0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 0.00000 -0.01480 D106 3.12349 0.00000 -0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 -0.00000 0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.361354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972145 6.683889 2 9 0 -2.022718 10.800284 2.799956 3 9 0 2.363362 9.401675 -0.057875 4 8 0 1.083669 8.433647 4.451400 5 7 0 1.115801 11.188035 5.100698 6 7 0 2.092482 10.915204 5.989037 7 7 0 2.736817 12.567186 4.584384 8 7 0 -0.483743 7.382292 6.488683 9 7 0 3.757609 4.217038 11.984183 10 6 0 3.038566 11.766996 5.638119 11 6 0 1.518613 12.169520 4.271782 12 6 0 -0.113288 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333690 4.370285 15 6 0 -1.349781 7.107166 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181499 7.280203 8.044548 18 6 0 -0.860941 7.037300 7.767576 19 6 0 2.977493 4.699681 11.271011 20 6 0 0.126035 6.446914 8.681543 21 6 0 -0.110909 6.377408 10.061343 22 6 0 0.818113 5.803918 10.912877 23 6 0 2.015369 5.291661 10.394970 24 6 0 2.267378 5.364771 9.019360 25 6 0 1.329201 5.937577 8.175650 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278449 9.746382 0.649447 29 6 0 0.303698 10.525244 0.045849 30 6 0 -0.815979 10.874530 0.793108 31 6 0 -0.919922 10.436967 2.102814 32 1 0 3.979973 11.816131 6.168299 33 1 0 0.898777 12.558102 3.475565 34 1 0 0.937437 8.020064 5.322184 35 1 0 -2.212720 8.960732 4.132440 36 1 0 -2.731543 7.071931 8.950879 37 1 0 -1.022423 6.792061 10.479768 38 1 0 0.628988 5.756730 11.979930 39 1 0 3.195417 4.970051 8.619770 40 1 0 1.519396 5.989296 7.109470 41 1 0 1.954080 8.706426 2.404513 42 1 0 0.422941 10.848263 -0.982149 43 1 0 -1.610940 11.481367 0.373714 44 1 0 -0.936750 11.089835 4.817264 45 1 0 -0.268738 10.108206 6.135430 46 1 0 -0.459629 6.501014 3.633321 47 1 0 -2.235849 6.493274 3.632624 48 1 0 -1.352889 7.413210 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895326 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786256 0.000000 5 N 5.428728 3.910763 5.599854 2.830065 0.000000 6 N 5.889398 5.207525 6.239333 3.088714 1.348142 7 N 7.615165 5.381385 5.631207 4.453844 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355310 9 N 9.345455 12.692570 13.184671 9.037288 10.146739 10 C 7.175846 5.882712 6.204433 4.042417 2.078711 11 C 6.595888 4.072113 5.207734 3.765393 1.346356 12 C 4.081849 3.015544 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714440 3.809954 5.600359 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318381 9.529200 4.990237 5.899965 18 C 2.541608 6.339324 8.787723 4.090026 5.314917 19 C 8.186564 11.574897 12.281268 8.002260 9.145348 20 C 3.981020 7.626405 9.492822 4.770564 6.023314 21 C 4.698409 8.714619 10.847431 6.093159 7.018186 22 C 6.072019 9.942509 11.648564 6.981166 7.928351 23 C 6.761971 10.214467 11.237228 6.787207 7.975322 24 C 6.292200 9.307563 9.934888 5.628981 7.112836 25 C 4.977260 7.986199 8.992240 4.490065 6.088363 26 C 5.254871 2.374472 3.622399 2.352801 3.023926 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681715 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908508 2.342898 3.605784 4.790581 4.731320 31 C 5.588270 1.354314 4.064524 3.680152 3.700754 32 H 7.951300 6.957728 6.870828 4.772580 3.120538 33 H 6.798856 3.475846 4.959157 4.242354 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180709 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227510 10.608647 6.054372 6.824094 37 H 4.422725 8.720433 11.371699 6.593303 7.268492 38 H 6.770982 10.804671 12.696552 8.003211 8.778376 39 H 7.117951 9.751451 9.779219 5.816467 7.441236 40 H 4.918266 7.366417 7.982947 3.637313 5.587928 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131602 43 H 7.345501 2.553446 4.506269 5.759951 5.464938 44 H 4.159691 2.309263 6.124345 3.357273 2.074354 45 H 3.480430 3.831555 6.766400 2.732967 2.038050 46 H 4.210521 4.649889 5.477959 2.605013 5.157842 47 H 3.467497 4.391935 6.575053 3.931239 5.952275 48 H 4.608117 3.475541 4.880064 3.343432 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400915 6.393864 0.000000 9 N 9.142202 11.203750 7.629444 0.000000 10 C 1.320518 1.357098 5.688211 9.888954 0.000000 11 C 2.202635 1.319046 5.642840 11.302045 2.083065 12 C 2.424727 3.598270 3.370557 10.047381 3.463701 13 C 3.299931 4.399371 2.972981 10.018960 4.284465 14 C 4.596135 5.887070 2.477994 10.049374 5.713207 15 C 5.726450 6.913523 3.170736 10.356371 6.764268 16 C 4.676544 6.406693 1.303203 8.889420 5.947619 17 C 5.975389 8.007170 2.305106 7.757364 7.291864 18 C 5.188838 7.325040 1.377267 6.860368 6.489280 19 C 8.204585 10.327950 6.484382 1.161955 9.037706 20 C 5.575134 7.814131 2.460772 5.391484 6.785907 21 C 6.483070 8.741852 3.729972 4.830108 7.650605 22 C 7.210649 9.459019 4.874380 3.508065 8.265094 23 C 7.144399 9.338987 5.086785 2.591488 8.099662 24 C 6.326196 8.471374 4.247750 3.511161 7.281209 25 C 5.490050 7.670091 2.867023 4.833461 6.583549 26 C 4.052582 4.377410 4.430649 11.359818 4.677861 27 C 4.432768 4.465470 5.192092 11.536377 4.800255 28 C 5.526302 5.056432 6.541477 12.852864 5.662838 29 C 6.218786 5.539666 7.211680 13.937244 6.347829 30 C 5.954701 5.464542 6.689222 13.801452 6.255249 31 C 4.940244 4.905891 5.362568 12.578086 5.471469 32 H 2.099149 2.149024 6.299709 9.571843 1.081551 33 H 3.231344 2.146615 6.146483 12.253279 3.143435 34 H 3.187579 4.945548 1.946079 8.173041 4.307442 35 H 5.079535 6.140740 3.321554 10.945197 6.141513 36 H 6.842110 8.897588 3.348333 7.711060 8.143228 37 H 6.846138 9.068601 4.070295 5.634067 8.042585 38 H 8.040054 10.272262 5.833902 3.486967 9.063549 39 H 6.594093 8.614588 4.888421 3.493188 7.423833 40 H 5.084129 7.150302 2.517614 5.649187 6.152606 41 H 4.212679 4.502220 4.937283 10.732074 4.582511 42 H 7.168632 6.268574 8.285431 14.940513 7.177292 43 H 6.750387 6.149125 7.447539 14.710363 7.029470 44 H 3.252660 3.966346 4.092033 10.983491 4.115275 45 H 2.499607 4.181590 2.757104 9.226334 3.733250 46 H 5.616737 6.922444 2.988365 9.630085 6.632280 47 H 6.621223 7.907317 3.466598 10.528595 7.723574 48 H 6.082931 6.931983 4.178292 11.320457 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965322 2.520203 1.502948 2.479452 17 C 7.199307 4.781304 4.814826 3.912039 4.671497 18 C 6.650003 4.379666 4.270400 3.668768 4.344784 19 C 10.340021 8.969273 8.934652 8.918501 9.256063 20 C 7.357547 5.361036 5.284903 4.931625 5.474771 21 C 8.350026 6.404396 6.529786 6.143830 6.764961 22 C 9.225819 7.485380 7.597307 7.341605 7.879000 23 C 9.221993 7.678030 7.633458 7.540951 7.927154 24 C 8.330952 6.832299 6.601559 6.595640 6.864912 25 C 7.356166 5.632194 5.345044 5.233725 5.555872 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692847 3.577504 2.531399 3.620878 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660628 29 C 4.694483 5.077069 4.349244 5.121834 5.100190 30 C 4.385030 4.390930 3.847890 4.419906 4.641345 31 C 3.694944 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211948 6.614540 7.613451 33 H 1.081274 2.862498 3.565365 4.867867 5.896552 34 H 4.319618 2.641008 1.922198 2.495931 3.092941 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120541 5.739806 5.874170 4.948421 5.670958 37 H 8.597269 6.555457 6.819593 6.309412 7.043493 38 H 10.066323 8.347868 8.559964 8.273911 8.859051 39 H 8.576073 7.290316 6.944114 7.072394 7.207138 40 H 6.800563 5.141303 4.625548 4.606925 4.781905 41 H 3.958453 3.814230 2.720998 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065532 43 H 5.046047 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169095 46 H 6.037635 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501874 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429534 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303391 6.767302 27 C 4.871779 7.237143 6.558568 10.544731 7.379527 28 C 6.126220 8.528822 7.910997 11.881648 8.759516 29 C 6.573416 8.982521 8.552614 12.926354 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845505 6.606870 11.496178 7.764935 32 H 6.725866 7.877734 6.987800 8.813994 7.070907 33 H 5.727963 7.630198 7.210910 11.262541 8.065108 34 H 2.456058 4.205523 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783464 6.917244 42 H 7.638275 10.049648 9.629615 13.945277 10.622946 43 H 6.510042 8.764532 8.659182 13.630703 9.868274 44 H 3.390479 5.145684 5.013295 9.889703 6.133424 45 H 2.544598 3.911648 3.527757 8.134147 4.477008 46 H 2.764363 4.799052 4.188164 8.566966 5.082369 47 H 2.690590 4.481884 4.391374 9.420237 5.574247 48 H 3.434104 5.704710 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038592 9.082114 9.040805 7.933338 6.720658 27 C 8.709882 9.620521 9.380323 8.159980 7.072484 28 C 10.092774 11.004223 10.740709 9.499050 8.435242 29 C 10.848343 11.859504 11.722821 10.536148 9.391060 30 C 10.325764 11.436393 11.462143 10.369945 9.136587 31 C 8.970657 10.104608 10.190680 9.150118 7.885581 32 H 7.840332 8.285836 8.018300 7.258208 6.753773 33 H 9.088064 10.046846 10.095847 9.184266 8.130647 34 H 5.124155 6.015096 5.859973 4.742197 3.554222 35 H 6.800225 8.070053 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271427 5.282830 4.286885 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265322 9.061304 8.689752 7.417616 6.431409 42 H 11.926117 12.926454 12.761290 11.554256 10.430792 43 H 11.052178 12.215060 12.324292 11.278355 10.012404 44 H 7.098546 8.256934 8.569985 7.791047 6.554316 45 H 5.418169 6.521667 6.823484 6.103205 4.910199 46 H 6.438660 7.423644 7.301236 6.143047 4.914277 47 H 6.771796 7.924895 8.077503 7.111223 5.801505 48 H 7.828307 8.929709 8.929459 7.816210 6.535076 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654291 5.645094 6.483812 7.257119 7.265015 33 H 3.118535 3.594324 4.004605 4.031077 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047800 4.094465 36 H 7.295125 8.312987 9.599296 10.021857 9.202085 37 H 8.338117 9.150170 10.519374 11.160731 10.513827 38 H 10.060619 10.644253 12.029920 12.855615 12.386476 39 H 8.159297 8.201743 9.487579 10.617642 10.592960 40 H 5.900359 6.136336 7.477008 8.482187 8.319611 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907409 4.962245 4.031720 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320379 3.653672 4.738864 5.444910 5.226992 47 H 4.006636 4.726724 5.642016 5.964146 5.410572 48 H 2.663788 3.188633 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937921 4.899520 0.000000 35 H 2.823115 7.116704 4.801455 3.496261 0.000000 36 H 7.842284 8.677248 8.558993 5.246694 5.201356 37 H 9.136147 8.297832 9.273462 5.652407 6.812379 38 H 11.039074 9.039939 10.892919 7.038707 8.940025 39 H 9.449544 7.313963 9.450710 5.027437 8.081437 40 H 7.127317 6.394705 7.532573 2.767144 5.623241 41 H 3.368335 5.285887 4.134759 3.165038 4.518034 42 H 3.389608 8.044760 4.798040 6.928784 6.055452 43 H 2.134963 8.059007 4.132738 6.554556 4.565497 44 H 2.791909 5.150434 2.706497 3.631944 2.574910 45 H 4.098062 4.579261 3.799995 2.544910 3.017902 46 H 4.248064 7.374730 6.209547 2.666751 3.061480 47 H 4.429977 8.567316 6.828813 3.905822 2.517677 48 H 3.069205 7.874697 5.717750 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310177 0.000000 38 H 4.711483 2.459584 0.000000 39 H 6.297332 4.956762 4.300709 0.000000 40 H 4.757454 4.296997 4.956641 2.475664 0.000000 41 H 8.214715 8.816695 10.106691 7.357366 5.450539 42 H 11.084967 12.244076 13.927730 11.594691 9.501899 43 H 9.709100 11.156535 13.133659 11.554036 9.237547 44 H 6.037517 7.109301 9.066275 8.305758 6.107566 45 H 4.817793 5.517076 7.341623 6.676298 4.594736 46 H 5.810676 6.875702 8.450143 6.369292 4.032618 47 H 5.372559 6.960248 8.855919 7.529308 5.142404 48 H 6.701210 8.108446 9.920198 8.081953 5.695500 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511426 0.000000 45 H 4.563514 7.189301 6.073257 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763050 4.394181 47 H 4.895080 6.879770 5.991000 4.921321 4.816773 48 H 3.550839 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435332448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2432 612. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000136 -0.000001138 -0.000000888 2 9 -0.000000028 -0.000000337 -0.000000243 3 9 0.000001042 0.000001376 0.000000590 4 8 0.000000250 0.000000370 0.000000156 5 7 -0.000000673 0.000000416 0.000000463 6 7 -0.000000779 0.000000390 0.000000823 7 7 -0.000001166 0.000000880 0.000001021 8 7 0.000000067 -0.000000417 -0.000000256 9 7 -0.000000220 0.000000081 0.000000218 10 6 -0.000001009 0.000000701 0.000001169 11 6 -0.000000783 0.000000540 0.000000744 12 6 -0.000000556 -0.000000120 0.000000165 13 6 0.000000127 0.000000087 0.000000002 14 6 0.000000315 -0.000000352 -0.000000415 15 6 0.000000904 -0.000000229 -0.000000606 16 6 0.000000079 -0.000000564 -0.000000537 17 6 -0.000000122 -0.000001128 -0.000000780 18 6 -0.000000066 -0.000000702 -0.000000457 19 6 -0.000000199 -0.000000035 0.000000106 20 6 -0.000000148 -0.000000493 -0.000000424 21 6 -0.000000426 -0.000000770 -0.000000443 22 6 -0.000000472 -0.000000610 -0.000000248 23 6 -0.000000216 -0.000000176 -0.000000106 24 6 0.000000070 0.000000090 -0.000000047 25 6 0.000000120 -0.000000095 -0.000000079 26 6 0.000000311 0.000000302 0.000000078 27 6 0.000000573 0.000000746 0.000000317 28 6 0.000000753 0.000000954 0.000000407 29 6 0.000000672 0.000000752 0.000000267 30 6 0.000000387 0.000000313 0.000000067 31 6 0.000000199 0.000000093 0.000000001 32 1 -0.000001117 0.000000992 0.000001331 33 1 -0.000000689 0.000000414 0.000000765 34 1 0.000000185 0.000000198 0.000000073 35 1 0.000000183 -0.000000570 -0.000000534 36 1 -0.000000402 -0.000001406 -0.000000906 37 1 -0.000000673 -0.000001102 -0.000000549 38 1 -0.000000705 -0.000000826 -0.000000309 39 1 0.000000315 0.000000406 0.000000177 40 1 0.000000368 0.000000116 -0.000000062 41 1 0.000000658 0.000000914 0.000000400 42 1 0.000000817 0.000000932 0.000000345 43 1 0.000000311 0.000000133 -0.000000041 44 1 -0.000000594 -0.000000299 0.000000072 45 1 -0.000000624 -0.000000268 0.000000075 46 1 0.000001025 0.000000024 -0.000000470 47 1 0.000001026 -0.000000513 -0.000000884 48 1 0.000001045 -0.000000073 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001406 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 0.000000130 RMS 0.000000022 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.41D-11 DEPred=-4.36D-11 R= 3.23D-01 Trust test= 3.23D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.24447414D-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= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91143 -0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 -0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.316923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972151 6.683890 2 9 0 -2.022719 10.800280 2.799955 3 9 0 2.363366 9.401679 -0.057873 4 8 0 1.083671 8.433649 4.451401 5 7 0 1.115797 11.188039 5.100697 6 7 0 2.092481 10.915211 5.989032 7 7 0 2.736806 12.567199 4.584381 8 7 0 -0.483742 7.382289 6.488683 9 7 0 3.757603 4.217024 11.984182 10 6 0 3.038560 11.767008 5.638114 11 6 0 1.518602 12.169528 4.271781 12 6 0 -0.113289 10.433298 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348429 8.333688 4.370285 15 6 0 -1.349775 7.107163 3.450947 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280209 8.044550 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977488 4.699670 11.271011 20 6 0 0.126036 6.446912 8.681544 21 6 0 -0.110902 6.377420 10.061345 22 6 0 0.818118 5.803927 10.912879 23 6 0 2.015366 5.291653 10.394970 24 6 0 2.267369 5.364750 9.019358 25 6 0 1.329194 5.937559 8.175648 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172049 9.309959 1.960960 28 6 0 1.278451 9.746385 0.649448 29 6 0 0.303700 10.525244 0.045850 30 6 0 -0.815978 10.874529 0.793108 31 6 0 -0.919921 10.436965 2.102815 32 1 0 3.979968 11.816147 6.168292 33 1 0 0.898763 12.558109 3.475567 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960728 4.132438 36 1 0 -2.731540 7.071939 8.950881 37 1 0 -1.022410 6.792086 10.479771 38 1 0 0.628998 5.756750 11.979933 39 1 0 3.195402 4.970017 8.619767 40 1 0 1.519384 5.989268 7.109467 41 1 0 1.954084 8.706430 2.404514 42 1 0 0.422942 10.848264 -0.982149 43 1 0 -1.610941 11.481364 0.373713 44 1 0 -0.936754 11.089832 4.817265 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459622 6.501012 3.633324 47 1 0 -2.235842 6.493270 3.632624 48 1 0 -1.352880 7.413206 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895322 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786257 0.000000 5 N 5.428723 3.910761 5.599852 2.830067 0.000000 6 N 5.889396 5.207522 6.239328 3.088714 1.348142 7 N 7.615159 5.381380 5.631207 4.453849 2.190053 8 N 2.554263 5.259071 7.418986 2.777167 4.355314 9 N 9.345454 12.692573 13.184674 9.037291 10.146751 10 C 7.175843 5.882708 6.204428 4.042420 2.078711 11 C 6.595880 4.072108 5.207735 3.765398 1.346356 12 C 4.081842 3.015544 5.818298 2.420415 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714444 3.809955 5.600360 2.946546 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318377 9.529200 4.990237 5.899962 18 C 2.541608 6.339322 8.787723 4.090026 5.314918 19 C 8.186564 11.574899 12.281272 8.002263 9.145359 20 C 3.981020 7.626404 9.492823 4.770565 6.023319 21 C 4.698409 8.714615 10.847429 6.093156 7.018182 22 C 6.072019 9.942506 11.648562 6.981164 7.928350 23 C 6.761970 10.214468 11.237230 6.787209 7.975332 24 C 6.292199 9.307568 9.934895 5.628988 7.112856 25 C 4.977259 7.986203 8.992247 4.490073 6.088383 26 C 5.254869 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585364 4.078370 1.340210 4.026917 4.681713 29 C 7.825726 3.615655 2.348484 4.938827 5.162391 30 C 6.908505 2.342898 3.605784 4.790581 4.731317 31 C 5.588267 1.354314 4.064524 3.680152 3.700751 32 H 7.951298 6.957724 6.870821 4.772582 3.120538 33 H 6.798846 3.475840 4.959163 4.242359 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180713 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449982 7.227507 10.608647 6.054371 6.824090 37 H 4.422725 8.720424 11.371692 6.593295 7.268477 38 H 6.770982 10.804666 12.696548 8.003206 8.778370 39 H 7.117950 9.751459 9.779230 5.816478 7.441264 40 H 4.918265 7.366425 7.982958 3.637328 5.587957 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131599 43 H 7.345497 2.553446 4.506269 5.759951 5.464935 44 H 4.159681 2.309264 6.124346 3.357273 2.074354 45 H 3.480424 3.831556 6.766399 2.732966 2.038050 46 H 4.210524 4.649891 5.477962 2.605012 5.157843 47 H 3.467504 4.391936 6.575053 3.931239 5.952275 48 H 4.608121 3.475543 4.880063 3.343430 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400922 6.393871 0.000000 9 N 9.142219 11.203772 7.629444 0.000000 10 C 1.320518 1.357098 5.688219 9.888977 0.000000 11 C 2.202635 1.319045 5.642845 11.302061 2.083065 12 C 2.424727 3.598270 3.370558 10.047386 3.463701 13 C 3.299931 4.399372 2.972982 10.018962 4.284465 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913524 3.170733 10.356366 6.764269 16 C 4.676547 6.406694 1.303203 8.889420 5.947622 17 C 5.975389 8.007168 2.305106 7.757363 7.291864 18 C 5.188843 7.325044 1.377267 6.860368 6.489286 19 C 8.204601 10.327970 6.484382 1.161955 9.037728 20 C 5.575143 7.814140 2.460771 5.391484 6.785918 21 C 6.483068 8.741850 3.729971 4.830108 7.650604 22 C 7.210651 9.459022 4.874379 3.508066 8.265098 23 C 7.144413 9.339004 5.086785 2.591488 8.099681 24 C 6.326222 8.471403 4.247751 3.511161 7.281240 25 C 5.490074 7.670117 2.867024 4.833461 6.583577 26 C 4.052578 4.377409 4.430650 11.359820 4.677858 27 C 4.432764 4.465469 5.192093 11.536380 4.800252 28 C 5.526296 5.056430 6.541478 12.852868 5.662833 29 C 6.218780 5.539661 7.211680 13.937247 6.347823 30 C 5.954697 5.464536 6.689222 13.801454 6.255243 31 C 4.940240 4.905886 5.362568 12.578089 5.471465 32 H 2.099149 2.149025 6.299719 9.571870 1.081551 33 H 3.231344 2.146615 6.146487 12.253293 3.143435 34 H 3.187582 4.945555 1.946081 8.173043 4.307448 35 H 5.079536 6.140739 3.321554 10.945198 6.141514 36 H 6.842110 8.897585 3.348333 7.711058 8.143227 37 H 6.846126 9.068586 4.070293 5.634068 8.042572 38 H 8.040050 10.272258 5.833901 3.486967 9.063546 39 H 6.594128 8.614628 4.888422 3.493188 7.423876 40 H 5.084165 7.150339 2.517616 5.649187 6.152646 41 H 4.212676 4.502223 4.937284 10.732077 4.582509 42 H 7.168626 6.268569 8.285432 14.940517 7.177285 43 H 6.750383 6.149118 7.447539 14.710366 7.029464 44 H 3.252660 3.966345 4.092033 10.983495 4.115275 45 H 2.499608 4.181589 2.757107 9.226338 3.733250 46 H 5.616737 6.922448 2.988361 9.630078 6.632282 47 H 6.621224 7.907318 3.466595 10.528590 7.723575 48 H 6.082930 6.931982 4.178290 11.320452 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199303 4.781299 4.814824 3.912039 4.671499 18 C 6.650004 4.379664 4.270399 3.668768 4.344783 19 C 10.340036 8.969278 8.934654 8.918501 9.256059 20 C 7.357553 5.361037 5.284903 4.931625 5.474769 21 C 8.350021 6.404389 6.529782 6.143828 6.764961 22 C 9.225819 7.485376 7.597305 7.341604 7.878998 23 C 9.222006 7.678034 7.633460 7.540950 7.927151 24 C 8.330975 6.832310 6.601566 6.595640 6.864906 25 C 7.356187 5.632205 5.345051 5.233726 5.555866 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664965 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694481 5.077069 4.349244 5.121834 5.100190 30 C 4.385026 4.390930 3.847890 4.419906 4.641346 31 C 3.694940 3.108596 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613452 33 H 1.081274 2.862498 3.565366 4.867866 5.896553 34 H 4.319624 2.641009 1.922198 2.495930 3.092939 35 H 4.923268 2.742591 2.168247 1.093959 2.155181 36 H 8.120536 5.739801 5.874168 4.948421 5.670961 37 H 8.597253 6.555443 6.819584 6.309409 7.043494 38 H 10.066317 8.347860 8.559960 8.273910 8.859050 39 H 8.576106 7.290333 6.944124 7.072395 7.207130 40 H 6.800594 5.141322 4.625560 4.606927 4.781896 41 H 3.958457 3.814230 2.720999 3.861319 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065533 43 H 5.046042 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756233 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528821 7.910997 11.881651 8.759517 29 C 6.573416 8.982520 8.552613 12.926357 9.551940 30 C 5.866607 8.207752 7.960499 12.739926 9.094976 31 C 4.524246 6.845503 6.606869 11.496181 7.764936 32 H 6.725870 7.877736 6.987808 8.814020 7.070920 33 H 5.727961 7.630192 7.210909 11.262553 8.065112 34 H 2.456058 4.205522 3.190600 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510041 8.764529 8.659181 13.630706 9.868274 44 H 3.390475 5.145676 5.013291 9.889706 6.133423 45 H 2.544598 3.911643 3.527755 8.134151 4.477008 46 H 2.764362 4.799053 4.188163 8.566960 5.082366 47 H 2.690591 4.481888 4.391374 9.420232 5.574245 48 H 3.434104 5.704712 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082111 9.040807 7.933344 6.720665 27 C 8.709879 9.620519 9.380325 8.159987 7.072491 28 C 10.092771 11.004221 10.740711 9.499056 8.435248 29 C 10.848340 11.859502 11.722823 10.536154 9.391065 30 C 10.325760 11.436390 11.462145 10.369951 9.136592 31 C 8.970653 10.104605 10.190682 9.150123 7.885586 32 H 7.840334 8.285843 8.018322 7.258244 6.753805 33 H 9.088059 10.046844 10.095857 9.184286 8.130665 34 H 5.124152 6.015094 5.859975 4.742204 3.554230 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282828 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061302 8.689755 7.417623 6.431416 42 H 11.926113 12.926452 12.761292 11.554262 10.430798 43 H 11.052174 12.215057 12.324293 11.278361 10.012409 44 H 7.098537 8.256928 8.569988 7.791056 6.554324 45 H 5.418161 6.521662 6.823487 6.103215 4.910210 46 H 6.438659 7.423642 7.301231 6.143039 4.914269 47 H 6.771798 7.924896 8.077499 7.111214 5.801496 48 H 7.828306 8.929707 8.929454 7.816205 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645090 6.483806 7.257112 7.265008 33 H 3.118536 3.594329 4.004610 4.031079 3.601438 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094464 36 H 7.295123 8.312986 9.599296 10.021855 9.202083 37 H 8.338109 9.150162 10.519367 11.160723 10.513818 38 H 10.060614 10.644249 12.029916 12.855610 12.386471 39 H 8.159307 8.201753 9.487590 10.617652 10.592970 40 H 5.900370 6.136347 7.477019 8.482197 8.319620 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962246 4.031722 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320381 3.653674 4.738867 5.444913 5.226994 47 H 4.006636 4.726724 5.642016 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240287 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937927 4.899525 0.000000 35 H 2.823114 7.116705 4.801452 3.496261 0.000000 36 H 7.842282 8.677249 8.558985 5.246693 5.201356 37 H 9.136139 8.297820 9.273445 5.652400 6.812377 38 H 11.039069 9.039938 10.892911 7.038703 8.940023 39 H 9.449554 7.314012 9.450740 5.027447 8.081439 40 H 7.127327 6.394748 7.532600 2.767159 5.623243 41 H 3.368335 5.285884 4.134766 3.165038 4.518034 42 H 3.389608 8.044752 4.798041 6.928784 6.055451 43 H 2.134963 8.059000 4.132733 6.554556 4.565495 44 H 2.791910 5.150434 2.706495 3.631944 2.574909 45 H 4.098063 4.579261 3.799994 2.544910 3.017906 46 H 4.248065 7.374732 6.209550 2.666749 3.061480 47 H 4.429977 8.567318 6.828812 3.905820 2.517677 48 H 3.069206 7.874696 5.717750 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214715 8.816688 10.106687 7.357378 5.450552 42 H 11.084966 12.244068 13.927726 11.594701 9.501909 43 H 9.709098 11.156526 13.133654 11.554045 9.237555 44 H 6.037508 7.109284 9.066265 8.305773 6.107582 45 H 4.817787 5.517060 7.341614 6.676313 4.594754 46 H 5.810678 6.875702 8.450142 6.369282 4.032606 47 H 5.372563 6.960253 8.855921 7.529296 5.142390 48 H 6.701213 8.108447 9.920197 8.081945 5.695493 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492823 6.401571 6.062549 4.763049 4.394180 47 H 4.895080 6.879769 5.991000 4.921319 4.816774 48 H 3.550837 5.138578 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434039078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000002 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2870 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000129 -0.000001181 -0.000000810 2 9 -0.000000086 -0.000000309 -0.000000217 3 9 0.000001006 0.000001383 0.000000616 4 8 0.000000278 0.000000378 0.000000181 5 7 -0.000000772 0.000000112 0.000000654 6 7 -0.000000916 0.000000577 0.000000673 7 7 -0.000000848 0.000000832 0.000001215 8 7 0.000000113 -0.000000360 -0.000000425 9 7 -0.000000280 0.000000110 0.000000182 10 6 -0.000000960 0.000000804 0.000001029 11 6 -0.000000830 0.000000490 0.000000841 12 6 -0.000000410 -0.000000021 0.000000151 13 6 0.000000066 -0.000000003 0.000000019 14 6 0.000000331 -0.000000306 -0.000000437 15 6 0.000000858 -0.000000227 -0.000000591 16 6 0.000000142 -0.000000618 -0.000000483 17 6 -0.000000291 -0.000001110 -0.000000744 18 6 -0.000000121 -0.000000672 -0.000000501 19 6 -0.000000115 -0.000000057 0.000000139 20 6 -0.000000145 -0.000000520 -0.000000312 21 6 -0.000000451 -0.000000793 -0.000000393 22 6 -0.000000584 -0.000000581 -0.000000261 23 6 -0.000000181 -0.000000215 -0.000000036 24 6 0.000000147 0.000000076 -0.000000042 25 6 0.000000116 -0.000000041 -0.000000170 26 6 0.000000304 0.000000297 0.000000086 27 6 0.000000582 0.000000736 0.000000314 28 6 0.000000788 0.000000964 0.000000342 29 6 0.000000672 0.000000740 0.000000289 30 6 0.000000389 0.000000315 0.000000064 31 6 0.000000238 0.000000100 -0.000000074 32 1 -0.000001170 0.000000984 0.000001301 33 1 -0.000000776 0.000000480 0.000000641 34 1 0.000000186 0.000000200 0.000000065 35 1 0.000000187 -0.000000567 -0.000000530 36 1 -0.000000385 -0.000001387 -0.000000945 37 1 -0.000000640 -0.000001138 -0.000000563 38 1 -0.000000702 -0.000000845 -0.000000304 39 1 0.000000353 0.000000412 0.000000167 40 1 0.000000386 0.000000127 -0.000000077 41 1 0.000000662 0.000000907 0.000000413 42 1 0.000000818 0.000000932 0.000000348 43 1 0.000000310 0.000000138 -0.000000039 44 1 -0.000000632 -0.000000284 0.000000066 45 1 -0.000000638 -0.000000295 0.000000066 46 1 0.000001044 0.000000019 -0.000000465 47 1 0.000001042 -0.000000508 -0.000000887 48 1 0.000001045 -0.000000075 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 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 0.000000132 RMS 0.000000031 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 4.55D-12 DEPred=-1.32D-12 R=-3.45D+00 Trust test=-3.45D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.90771023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.047241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972136 6.683887 2 9 0 -2.022716 10.800292 2.799958 3 9 0 2.363353 9.401664 -0.057880 4 8 0 1.083665 8.433644 4.451398 5 7 0 1.115809 11.188029 5.100699 6 7 0 2.092487 10.915195 5.989039 7 7 0 2.736835 12.567170 4.584383 8 7 0 -0.483745 7.382297 6.488685 9 7 0 3.757615 4.217055 11.984186 10 6 0 3.038576 11.766980 5.638121 11 6 0 1.518628 12.169510 4.271780 12 6 0 -0.113284 10.433299 5.104929 13 6 0 -0.057447 9.194438 4.170706 14 6 0 -1.348436 8.333695 4.370287 15 6 0 -1.349792 7.107172 3.450946 16 6 0 -1.467939 7.888970 5.800949 17 6 0 -2.181504 7.280194 8.044546 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977499 4.699696 11.271013 20 6 0 0.126034 6.446916 8.681544 21 6 0 -0.110924 6.377380 10.061339 22 6 0 0.818100 5.803895 10.912874 23 6 0 2.015373 5.291671 10.394972 24 6 0 2.267395 5.364810 9.019366 25 6 0 1.329215 5.937612 8.175655 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172041 9.309951 1.960955 28 6 0 1.278443 9.746376 0.649444 29 6 0 0.303694 10.525241 0.045847 30 6 0 -0.815980 10.874533 0.793108 31 6 0 -0.919922 10.436970 2.102815 32 1 0 3.979983 11.816112 6.168303 33 1 0 0.898796 12.558093 3.475561 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960741 4.132445 36 1 0 -2.731550 7.071918 8.950874 37 1 0 -1.022452 6.792005 10.479762 38 1 0 0.628963 5.756683 11.979924 39 1 0 3.195447 4.970117 8.619779 40 1 0 1.519422 5.989353 7.109479 41 1 0 1.954073 8.706417 2.404509 42 1 0 0.422936 10.848260 -0.982151 43 1 0 -1.610940 11.481373 0.373715 44 1 0 -0.936743 11.089840 4.817263 45 1 0 -0.268736 10.108207 6.135430 46 1 0 -0.459640 6.501018 3.633317 47 1 0 -2.235860 6.493282 3.632628 48 1 0 -1.352904 7.413217 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895334 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643133 4.240033 4.786256 0.000000 5 N 5.428740 3.910765 5.599857 2.830064 0.000000 6 N 5.889406 5.207527 6.239341 3.088715 1.348142 7 N 7.615177 5.381389 5.631209 4.453839 2.190054 8 N 2.554263 5.259071 7.418984 2.777165 4.355304 9 N 9.345456 12.692568 13.184669 9.037285 10.146725 10 C 7.175856 5.882715 6.204440 4.042415 2.078711 11 C 6.595901 4.072117 5.207733 3.765388 1.346356 12 C 4.081861 3.015544 5.818299 2.420415 1.442326 13 C 4.030189 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714432 3.809954 5.600357 2.946549 5.045223 16 C 1.736837 4.217762 7.161907 2.937455 4.248517 17 C 1.714132 6.318386 9.529200 4.990239 5.899973 18 C 2.541608 6.339326 8.787723 4.090027 5.314917 19 C 8.186566 11.574895 12.281266 8.002258 9.145334 20 C 3.981020 7.626405 9.492822 4.770564 6.023310 21 C 4.698409 8.714629 10.847439 6.093169 7.018203 22 C 6.072019 9.942516 11.648570 6.981173 7.928361 23 C 6.761972 10.214465 11.237226 6.787205 7.975311 24 C 6.292201 9.307553 9.934877 5.628968 7.112804 25 C 4.977261 7.986189 8.992229 4.490051 6.088331 26 C 5.254875 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681718 29 C 7.825730 3.615655 2.348484 4.938827 5.162397 30 C 6.908512 2.342898 3.605784 4.790582 4.731323 31 C 5.588275 1.354314 4.064524 3.680152 3.700756 32 H 7.951308 6.957731 6.870837 4.772578 3.120538 33 H 6.798871 3.475850 4.959151 4.242348 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180705 35 H 2.836821 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227516 10.608647 6.054374 6.824104 37 H 4.422724 8.720452 11.371714 6.593321 7.268528 38 H 6.770982 10.804683 12.696563 8.003223 8.778398 39 H 7.117953 9.751435 9.779200 5.816446 7.441186 40 H 4.918269 7.366400 7.982927 3.637284 5.587874 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131605 43 H 7.345506 2.553446 4.506269 5.759951 5.464941 44 H 4.159707 2.309263 6.124344 3.357273 2.074355 45 H 3.480442 3.831553 6.766401 2.732968 2.038050 46 H 4.210515 4.649887 5.477954 2.605013 5.157841 47 H 3.467483 4.391937 6.575051 3.931239 5.952275 48 H 4.608109 3.475539 4.880065 3.343436 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393857 0.000000 9 N 9.142184 11.203727 7.629445 0.000000 10 C 1.320518 1.357098 5.688203 9.888930 0.000000 11 C 2.202635 1.319046 5.642834 11.302027 2.083065 12 C 2.424727 3.598270 3.370554 10.047374 3.463701 13 C 3.299933 4.399370 2.972980 10.018957 4.284465 14 C 4.596134 5.887068 2.477995 10.049375 5.713206 15 C 5.726452 6.913521 3.170740 10.356378 6.764268 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975394 8.007178 2.305106 7.757366 7.291870 18 C 5.188836 7.325039 1.377267 6.860369 6.489277 19 C 8.204568 10.327928 6.484383 1.161955 9.037683 20 C 5.575127 7.814123 2.460772 5.391485 6.785898 21 C 6.483087 8.741869 3.729975 4.830108 7.650621 22 C 7.210659 9.459029 4.874382 3.508066 8.265103 23 C 7.144384 9.338969 5.086785 2.591488 8.099643 24 C 6.326156 8.471330 4.247749 3.511162 7.281162 25 C 5.490010 7.670050 2.867021 4.833462 6.583504 26 C 4.052586 4.377411 4.430648 11.359815 4.677864 27 C 4.432775 4.465470 5.192092 11.536375 4.800260 28 C 5.526309 5.056434 6.541477 12.852862 5.662845 29 C 6.218792 5.539670 7.211679 13.937242 6.347836 30 C 5.954706 5.464547 6.689222 13.801449 6.255255 31 C 4.940248 4.905894 5.362568 12.578084 5.471474 32 H 2.099149 2.149025 6.299700 9.571813 1.081551 33 H 3.231344 2.146615 6.146479 12.253264 3.143435 34 H 3.187575 4.945540 1.946079 8.173039 4.307436 35 H 5.079533 6.140740 3.321553 10.945197 6.141513 36 H 6.842118 8.897599 3.348333 7.711063 8.143236 37 H 6.846176 9.068641 4.070300 5.634066 8.042625 38 H 8.040078 10.272287 5.833905 3.486967 9.063574 39 H 6.594033 8.614520 4.888418 3.493189 7.423762 40 H 5.084065 7.150236 2.517609 5.649188 6.152536 41 H 4.212686 4.502219 4.937282 10.732072 4.582514 42 H 7.168639 6.268579 8.285431 14.940511 7.177299 43 H 6.750392 6.149131 7.447539 14.710361 7.029476 44 H 3.252659 3.966347 4.092032 10.983485 4.115275 45 H 2.499606 4.181590 2.757100 9.226328 3.733250 46 H 5.616738 6.922440 2.988371 9.630096 6.632278 47 H 6.621222 7.907316 3.466601 10.528603 7.723573 48 H 6.082935 6.931984 4.178297 11.320466 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199316 4.781313 4.814829 3.912039 4.671492 18 C 6.650003 4.379669 4.270401 3.668769 4.344784 19 C 10.340005 8.969266 8.934649 8.918502 9.256070 20 C 7.357542 5.361035 5.284903 4.931626 5.474774 21 C 8.350043 6.404411 6.529796 6.143833 6.764961 22 C 9.225830 7.485391 7.597314 7.341608 7.879001 23 C 9.221980 7.678025 7.633456 7.540952 7.927161 24 C 8.330916 6.832278 6.601548 6.595638 6.864923 25 C 7.356132 5.632172 5.345031 5.233723 5.555882 26 C 3.298953 2.513351 1.523504 2.534425 2.996706 27 C 3.692846 3.577505 2.531399 3.620878 3.664963 28 C 4.364697 4.718063 3.806380 4.768735 4.660626 29 C 4.694485 5.077069 4.349244 5.121834 5.100188 30 C 4.385033 4.390930 3.847890 4.419906 4.641343 31 C 3.694946 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862499 3.565362 4.867867 5.896550 34 H 4.319612 2.641007 1.922198 2.495931 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120553 5.739816 5.874174 4.948421 5.670953 37 H 8.597307 6.555489 6.819611 6.309418 7.043489 38 H 10.066347 8.347887 8.559976 8.273915 8.859050 39 H 8.576018 7.290283 6.944094 7.072391 7.207152 40 H 6.800506 5.141265 4.625523 4.606921 4.781921 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065531 43 H 5.046051 5.072062 4.696866 5.094052 5.354548 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539162 4.940816 3.761741 2.452864 2.422912 25 C 4.155852 3.760966 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558568 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960502 12.739921 9.094976 31 C 4.524248 6.845509 6.606872 11.496176 7.764936 32 H 6.725864 7.877738 6.987796 8.813967 7.070896 33 H 5.727965 7.630209 7.210912 11.262526 8.065105 34 H 2.456058 4.205525 3.190601 7.111630 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826291 2.740804 2.728041 4.582951 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682802 4.594298 2.149949 41 H 4.890214 7.137726 6.282736 9.783462 6.917243 42 H 7.638276 10.049650 9.629616 13.945274 10.622946 43 H 6.510044 8.764536 8.659184 13.630701 9.868275 44 H 3.390483 5.145696 5.013300 9.889698 6.133425 45 H 2.544599 3.911658 3.527760 8.134141 4.477007 46 H 2.764363 4.799049 4.188167 8.566977 5.082375 47 H 2.690588 4.481875 4.391372 9.420244 5.574248 48 H 3.434104 5.704705 5.401274 10.236047 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038601 9.082121 9.040804 7.933327 6.720647 27 C 8.709891 9.620528 9.380321 8.159969 7.072472 28 C 10.092782 11.004230 10.740707 9.499039 8.435231 29 C 10.848352 11.859511 11.722819 10.536138 9.391049 30 C 10.325773 11.436400 11.462142 10.369935 9.136577 31 C 8.970667 10.104615 10.190679 9.150107 7.885571 32 H 7.840348 8.285844 8.018276 7.258155 6.753724 33 H 9.088082 10.046857 10.095835 9.184234 8.130616 34 H 5.124164 6.015103 5.859971 4.742185 3.554208 35 H 6.800228 8.070054 8.399888 7.542159 6.167024 36 H 2.929709 4.249392 5.271430 5.282836 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265330 9.061311 8.689750 7.417604 6.431397 42 H 11.926125 12.926461 12.761288 11.554246 10.430782 43 H 11.052187 12.215066 12.324290 11.278346 10.012395 44 H 7.098562 8.256946 8.569982 7.791029 6.554297 45 H 5.418186 6.521678 6.823480 6.103184 4.910176 46 H 6.438661 7.423648 7.301246 6.143062 4.914292 47 H 6.771788 7.924891 8.077509 7.111237 5.801519 48 H 7.828308 8.929712 8.929466 7.816221 6.535086 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645100 6.483821 7.257128 7.265022 33 H 3.118532 3.594318 4.004601 4.031076 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295128 8.312988 9.599298 10.021859 9.202088 37 H 8.338134 9.150187 10.519391 11.160748 10.513844 38 H 10.060631 10.644265 12.029932 12.855627 12.386488 39 H 8.159279 8.201723 9.487560 10.617624 10.592943 40 H 5.900338 6.136313 7.476988 8.482168 8.319592 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320376 3.653667 4.738859 5.444905 5.226988 47 H 4.006636 4.726723 5.642016 5.964146 5.410573 48 H 2.663788 3.188634 3.929216 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433458 4.937915 4.899513 0.000000 35 H 2.823116 7.116703 4.801457 3.496261 0.000000 36 H 7.842288 8.677254 8.559006 5.246696 5.201355 37 H 9.136166 8.297872 9.273500 5.652424 6.812385 38 H 11.039086 9.039964 10.892942 7.038718 8.940028 39 H 9.449527 7.313883 9.450660 5.027418 8.081432 40 H 7.127298 6.394630 7.532522 2.767114 5.623236 41 H 3.368335 5.285892 4.134752 3.165038 4.518034 42 H 3.389608 8.044769 4.798039 6.928784 6.055453 43 H 2.134963 8.059014 4.132741 6.554556 4.565498 44 H 2.791908 5.150434 2.706499 3.631943 2.574910 45 H 4.098062 4.579260 3.799997 2.544909 3.017899 46 H 4.248060 7.374729 6.209541 2.666756 3.061480 47 H 4.429977 8.567314 6.828813 3.905824 2.517679 48 H 3.069204 7.874701 5.717748 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310166 0.000000 38 H 4.711479 2.459583 0.000000 39 H 6.297339 4.956762 4.300709 0.000000 40 H 4.757462 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816711 10.106702 7.357346 5.450514 42 H 11.084969 12.244093 13.927742 11.594673 9.501881 43 H 9.709104 11.156552 13.133671 11.554019 9.237530 44 H 6.037530 7.109333 9.066295 8.305729 6.107533 45 H 4.817804 5.517110 7.341644 6.676266 4.594697 46 H 5.810672 6.875699 8.450144 6.369311 4.032640 47 H 5.372548 6.960233 8.855910 7.529329 5.142429 48 H 6.701204 8.108444 9.920199 8.081966 5.695515 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492817 6.401563 6.062543 4.763050 4.394181 47 H 4.895078 6.879769 5.991001 4.921322 4.816771 48 H 3.550841 5.138577 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435541617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000012 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1615 1401. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000059 -0.000001115 -0.000000895 2 9 0.000000001 -0.000000373 -0.000000259 3 9 0.000001083 0.000001371 0.000000560 4 8 0.000000265 0.000000330 0.000000097 5 7 -0.000000739 0.000000585 0.000000312 6 7 -0.000000625 0.000000174 0.000000927 7 7 -0.000001257 0.000000754 0.000001028 8 7 0.000000122 -0.000000427 -0.000000287 9 7 -0.000000210 0.000000139 0.000000176 10 6 -0.000001095 0.000000877 0.000001116 11 6 -0.000000624 0.000000614 0.000000775 12 6 -0.000000627 -0.000000258 0.000000170 13 6 0.000000158 0.000000225 -0.000000029 14 6 0.000000254 -0.000000442 -0.000000384 15 6 0.000000963 -0.000000186 -0.000000586 16 6 0.000000016 -0.000000511 -0.000000602 17 6 -0.000000219 -0.000001115 -0.000000791 18 6 -0.000000077 -0.000000696 -0.000000409 19 6 -0.000000152 -0.000000189 0.000000256 20 6 -0.000000106 -0.000000521 -0.000000335 21 6 -0.000000461 -0.000000722 -0.000000532 22 6 -0.000000455 -0.000000615 -0.000000214 23 6 -0.000000273 -0.000000095 -0.000000174 24 6 0.000000085 0.000000096 -0.000000115 25 6 0.000000085 -0.000000119 -0.000000076 26 6 0.000000302 0.000000311 0.000000118 27 6 0.000000595 0.000000749 0.000000284 28 6 0.000000707 0.000000941 0.000000506 29 6 0.000000666 0.000000776 0.000000240 30 6 0.000000406 0.000000302 0.000000051 31 6 0.000000174 0.000000102 0.000000083 32 1 -0.000001148 0.000000980 0.000001327 33 1 -0.000000707 0.000000389 0.000000771 34 1 0.000000167 0.000000193 0.000000101 35 1 0.000000166 -0.000000587 -0.000000546 36 1 -0.000000364 -0.000001432 -0.000000900 37 1 -0.000000670 -0.000001070 -0.000000549 38 1 -0.000000684 -0.000000816 -0.000000281 39 1 0.000000323 0.000000374 0.000000188 40 1 0.000000352 0.000000112 -0.000000094 41 1 0.000000668 0.000000916 0.000000393 42 1 0.000000812 0.000000929 0.000000347 43 1 0.000000310 0.000000130 -0.000000043 44 1 -0.000000589 -0.000000274 0.000000042 45 1 -0.000000619 -0.000000243 0.000000147 46 1 0.000001008 0.000000017 -0.000000480 47 1 0.000001019 -0.000000509 -0.000000889 48 1 0.000001052 -0.000000068 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001432 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 0.000000275 RMS 0.000000051 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= 0.00D+00 DEPred=-1.05D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.13803285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 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0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.763696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961279 7.972160 6.683892 2 9 0 -2.022720 10.800273 2.799954 3 9 0 2.363374 9.401690 -0.057868 4 8 0 1.083675 8.433652 4.451403 5 7 0 1.115790 11.188045 5.100695 6 7 0 2.092479 10.915220 5.989026 7 7 0 2.736788 12.567217 4.584378 8 7 0 -0.483740 7.382284 6.488681 9 7 0 3.757595 4.217006 11.984180 10 6 0 3.038550 11.767025 5.638108 11 6 0 1.518586 12.169539 4.271781 12 6 0 -0.113292 10.433297 5.104931 13 6 0 -0.057442 9.194437 4.170708 14 6 0 -1.348425 8.333683 4.370283 15 6 0 -1.349764 7.107157 3.450947 16 6 0 -1.467931 7.888964 5.800946 17 6 0 -2.181491 7.280218 8.044553 18 6 0 -0.860936 7.037303 7.767577 19 6 0 2.977482 4.699654 11.271010 20 6 0 0.126036 6.446910 8.681544 21 6 0 -0.110889 6.377445 10.061348 22 6 0 0.818128 5.803948 10.912882 23 6 0 2.015362 5.291642 10.394970 24 6 0 2.267352 5.364713 9.019354 25 6 0 1.329180 5.937527 8.175644 26 6 0 0.054300 9.652226 2.721914 27 6 0 1.172054 9.309964 1.960962 28 6 0 1.278457 9.746391 0.649452 29 6 0 0.303703 10.525247 0.045852 30 6 0 -0.815977 10.874527 0.793109 31 6 0 -0.919920 10.436962 2.102815 32 1 0 3.979960 11.816169 6.168283 33 1 0 0.898741 12.558118 3.475570 34 1 0 0.937443 8.020064 5.322186 35 1 0 -2.212716 8.960720 4.132433 36 1 0 -2.731534 7.071952 8.950886 37 1 0 -1.022385 6.792136 10.479776 38 1 0 0.629019 5.756791 11.979940 39 1 0 3.195374 4.969956 8.619759 40 1 0 1.519360 5.989216 7.109460 41 1 0 1.954091 8.706437 2.404518 42 1 0 0.422946 10.848267 -0.982146 43 1 0 -1.610941 11.481359 0.373713 44 1 0 -0.936761 11.089826 4.817267 45 1 0 -0.268736 10.108204 6.135433 46 1 0 -0.459610 6.501008 3.633329 47 1 0 -2.235831 6.493263 3.632621 48 1 0 -1.352865 7.413199 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895313 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643128 4.240032 4.786257 0.000000 5 N 5.428712 3.910757 5.599848 2.830070 0.000000 6 N 5.889390 5.207520 6.239318 3.088714 1.348142 7 N 7.615148 5.381373 5.631203 4.453856 2.190053 8 N 2.554264 5.259071 7.418987 2.777169 4.355321 9 N 9.345454 12.692576 13.184678 9.037294 10.146768 10 C 7.175836 5.882703 6.204419 4.042423 2.078711 11 C 6.595867 4.072102 5.207736 3.765404 1.346356 12 C 4.081830 3.015544 5.818297 2.420415 1.442327 13 C 4.030177 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875935 2.435505 3.840994 15 C 3.714451 3.809956 5.600362 2.946545 5.045222 16 C 1.736837 4.217756 7.161909 2.937455 4.248517 17 C 1.714133 6.318372 9.529201 4.990235 5.899955 18 C 2.541608 6.339319 8.787724 4.090026 5.314920 19 C 8.186563 11.574902 12.281276 8.002267 9.145376 20 C 3.981019 7.626403 9.492825 4.770566 6.023326 21 C 4.698409 8.714606 10.847422 6.093148 7.018169 22 C 6.072019 9.942499 11.648557 6.981158 7.928343 23 C 6.761969 10.214469 11.237233 6.787212 7.975346 24 C 6.292197 9.307576 9.934906 5.629001 7.112888 25 C 4.977257 7.986212 8.992258 4.490087 6.088414 26 C 5.254865 2.374472 3.622399 2.352800 3.023921 27 C 6.417182 3.623743 2.345918 2.641596 3.659000 28 C 7.585363 4.078369 1.340210 4.026917 4.681709 29 C 7.825723 3.615655 2.348484 4.938827 5.162386 30 C 6.908501 2.342898 3.605784 4.790581 4.731313 31 C 5.588261 1.354314 4.064524 3.680151 3.700747 32 H 7.951293 6.957719 6.870809 4.772585 3.120538 33 H 6.798830 3.475832 4.959170 4.242366 2.136643 34 H 4.129960 4.780563 5.734731 0.975039 3.180718 35 H 2.836819 2.279376 6.220424 3.353466 4.120371 36 H 2.449983 7.227500 10.608648 6.054369 6.824081 37 H 4.422726 8.720407 11.371678 6.593280 7.268447 38 H 6.770983 10.804655 12.696538 8.003197 8.778353 39 H 7.117948 9.751474 9.779249 5.816498 7.441312 40 H 4.918262 7.366441 7.982977 3.637355 5.588008 41 H 6.558435 4.511712 2.591184 2.240932 3.759055 42 H 8.859634 4.504206 2.590779 5.982507 6.131594 43 H 7.345492 2.553446 4.506269 5.759951 5.464930 44 H 4.159664 2.309264 6.124348 3.357273 2.074354 45 H 3.480414 3.831558 6.766397 2.732965 2.038050 46 H 4.210531 4.649893 5.477967 2.605012 5.157845 47 H 3.467516 4.391934 6.575054 3.931238 5.952275 48 H 4.608128 3.475545 4.880063 3.343425 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400932 6.393880 0.000000 9 N 9.142241 11.203801 7.629444 0.000000 10 C 1.320518 1.357098 5.688230 9.889007 0.000000 11 C 2.202635 1.319045 5.642851 11.302082 2.083065 12 C 2.424727 3.598270 3.370561 10.047394 3.463701 13 C 3.299929 4.399373 2.972983 10.018966 4.284465 14 C 4.596137 5.887071 2.477994 10.049373 5.713210 15 C 5.726450 6.913525 3.170729 10.356359 6.764270 16 C 4.676550 6.406696 1.303203 8.889420 5.947625 17 C 5.975387 8.007162 2.305106 7.757363 7.291862 18 C 5.188849 7.325048 1.377267 6.860368 6.489292 19 C 8.204623 10.327997 6.484383 1.161955 9.037757 20 C 5.575154 7.814151 2.460771 5.391484 6.785931 21 C 6.483058 8.741839 3.729969 4.830109 7.650595 22 C 7.210647 9.459019 4.874378 3.508067 8.265096 23 C 7.144432 9.339027 5.086785 2.591488 8.099706 24 C 6.326263 8.471449 4.247752 3.511161 7.281289 25 C 5.490114 7.670159 2.867026 4.833461 6.583623 26 C 4.052573 4.377406 4.430650 11.359824 4.677853 27 C 4.432756 4.465468 5.192094 11.536383 4.800245 28 C 5.526287 5.056425 6.541479 12.852871 5.662824 29 C 6.218772 5.539654 7.211681 13.937251 6.347813 30 C 5.954690 5.464528 6.689222 13.801458 6.255234 31 C 4.940235 4.905880 5.362568 12.578092 5.471458 32 H 2.099149 2.149025 6.299731 9.571906 1.081551 33 H 3.231344 2.146615 6.146491 12.253312 3.143435 34 H 3.187587 4.945564 1.946082 8.173046 4.307456 35 H 5.079538 6.140738 3.321555 10.945199 6.141515 36 H 6.842106 8.897577 3.348333 7.711056 8.143223 37 H 6.846096 9.068553 4.070289 5.634069 8.042541 38 H 8.040034 10.272241 5.833899 3.486968 9.063531 39 H 6.594187 8.614696 4.888425 3.493187 7.423947 40 H 5.084226 7.150404 2.517620 5.649188 6.152714 41 H 4.212668 4.502224 4.937286 10.732081 4.582505 42 H 7.168617 6.268560 8.285432 14.940520 7.177275 43 H 6.750376 6.149109 7.447539 14.710369 7.029455 44 H 3.252661 3.966344 4.092032 10.983501 4.115274 45 H 2.499609 4.181589 2.757110 9.226344 3.733251 46 H 5.616737 6.922452 2.988355 9.630068 6.632285 47 H 6.621225 7.907319 3.466593 10.528583 7.723577 48 H 6.082926 6.931980 4.178286 11.320444 6.979494 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368280 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438837 2.965318 2.520201 1.502948 2.479452 17 C 7.199295 4.781290 4.814820 3.912039 4.671503 18 C 6.650005 4.379661 4.270398 3.668767 4.344782 19 C 10.340056 8.969285 8.934658 8.918501 9.256053 20 C 7.357560 5.361037 5.284904 4.931624 5.474766 21 C 8.350008 6.404375 6.529773 6.143825 6.764961 22 C 9.225813 7.485367 7.597299 7.341602 7.878997 23 C 9.222022 7.678039 7.633463 7.540950 7.927145 24 C 8.331012 6.832329 6.601577 6.595641 6.864896 25 C 7.356222 5.632224 5.345062 5.233727 5.555856 26 C 3.298952 2.513350 1.523503 2.534426 2.996708 27 C 3.692850 3.577504 2.531399 3.620879 3.664966 28 C 4.364697 4.718061 3.806379 4.768735 4.660630 29 C 4.694477 5.077068 4.349244 5.121834 5.100192 30 C 4.385020 4.390929 3.847890 4.419905 4.641347 31 C 3.694936 3.108595 2.562015 3.122309 3.617986 32 H 3.127292 4.449468 5.211947 6.614544 7.613453 33 H 1.081274 2.862498 3.565368 4.867865 5.896554 34 H 4.319632 2.641010 1.922198 2.495930 3.092935 35 H 4.923266 2.742593 2.168247 1.093959 2.155181 36 H 8.120526 5.739790 5.874165 4.948422 5.670966 37 H 8.597220 6.555414 6.819568 6.309403 7.043498 38 H 10.066300 8.347843 8.559949 8.273906 8.859051 39 H 8.576161 7.290363 6.944142 7.072398 7.207117 40 H 6.800648 5.141356 4.625582 4.606930 4.781881 41 H 3.958460 3.814230 2.720999 3.861320 3.816827 42 H 5.527200 6.124726 5.433032 6.173280 6.065535 43 H 5.046035 5.072062 4.696866 5.094050 5.354551 44 H 2.737163 1.091734 2.187177 2.822337 4.230727 45 H 3.304061 1.091687 2.177099 2.725877 4.169097 46 H 6.037642 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824817 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609412 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719881 3.028177 2.501873 3.717028 1.401720 22 C 5.975387 4.405043 3.772713 2.451637 2.423069 23 C 6.323327 5.205042 4.268912 1.429535 2.800004 24 C 5.539164 4.940810 3.761740 2.452864 2.422912 25 C 4.155854 3.760959 2.484478 3.718941 1.401057 26 C 3.860922 6.241448 5.756231 10.303397 6.767303 27 C 4.871780 7.237141 6.558568 10.544738 7.379529 28 C 6.126220 8.528820 7.910997 11.881655 8.759518 29 C 6.573415 8.982518 8.552613 12.926360 9.551941 30 C 5.866606 8.207748 7.960498 12.739929 9.094976 31 C 4.524244 6.845499 6.606868 11.496184 7.764935 32 H 6.725875 7.877736 6.987817 8.814055 7.070937 33 H 5.727958 7.630181 7.210908 11.262571 8.065116 34 H 2.456058 4.205521 3.190600 7.111638 3.797168 35 H 2.118325 4.257904 4.329101 9.800720 5.699422 36 H 3.490891 1.080445 2.213720 6.603304 2.937504 37 H 4.826281 2.740814 2.728039 4.582953 2.161409 38 H 6.864643 5.070213 4.647975 2.671216 3.407150 39 H 6.181645 5.880379 4.631824 2.673887 3.406765 40 H 3.774276 4.029564 2.682800 4.594299 2.149949 41 H 4.890217 7.137726 6.282738 9.783472 6.917246 42 H 7.638274 10.049645 9.629614 13.945283 10.622947 43 H 6.510039 8.764525 8.659179 13.630709 9.868273 44 H 3.390470 5.145663 5.013285 9.889712 6.133421 45 H 2.544597 3.911634 3.527752 8.134156 4.477008 46 H 2.764362 4.799056 4.188160 8.566951 5.082360 47 H 2.690593 4.481897 4.391376 9.420225 5.574244 48 H 3.434104 5.704716 5.401271 10.236027 6.523398 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038580 9.082105 9.040810 7.933355 6.720675 27 C 8.709871 9.620513 9.380328 8.159998 7.072502 28 C 10.092763 11.004216 10.740714 9.499067 8.435258 29 C 10.848332 11.859496 11.722825 10.536164 9.391075 30 C 10.325752 11.436384 11.462147 10.369960 9.136602 31 C 8.970645 10.104599 10.190684 9.150133 7.885596 32 H 7.840327 8.285844 8.018352 7.258300 6.753856 33 H 9.088044 10.046837 10.095871 9.184319 8.130695 34 H 5.124145 6.015089 5.859977 4.742215 3.554243 35 H 6.800222 8.070050 8.399889 7.542166 6.167031 36 H 2.929718 4.249396 5.271423 5.282823 4.286877 37 H 1.085300 2.133444 3.389186 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265313 9.061298 8.689758 7.417635 6.431428 42 H 11.926106 12.926447 12.761294 11.554272 10.430808 43 H 11.052166 12.215051 12.324295 11.278370 10.012418 44 H 7.098521 8.256917 8.569991 7.791072 6.554340 45 H 5.418145 6.521651 6.823491 6.103233 4.910229 46 H 6.438657 7.423638 7.301222 6.143025 4.914255 47 H 6.771804 7.924899 8.077493 7.111201 5.801483 48 H 7.828305 8.929705 8.929448 7.816194 6.535062 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654283 5.645081 6.483795 7.257100 7.264998 33 H 3.118539 3.594335 4.004614 4.031079 3.601435 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758098 4.036573 4.993669 5.047797 4.094463 36 H 7.295120 8.312985 9.599295 10.021853 9.202079 37 H 8.338093 9.150148 10.519352 11.160708 10.513802 38 H 10.060604 10.644239 12.029906 12.855600 12.386461 39 H 8.159325 8.201772 9.487608 10.617670 10.592986 40 H 5.900390 6.136368 7.477039 8.482214 8.319637 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962248 4.031723 45 H 3.458956 4.487679 5.711454 6.130628 5.424679 46 H 3.320385 3.653679 4.738872 5.444918 5.226998 47 H 4.006636 4.726724 5.642017 5.964146 5.410571 48 H 2.663787 3.188630 3.929215 4.240288 3.854512 31 32 33 34 35 31 C 0.000000 32 H 6.514528 0.000000 33 H 3.113083 4.158738 0.000000 34 H 4.433457 4.937935 4.899532 0.000000 35 H 2.823112 7.116706 4.801448 3.496261 0.000000 36 H 7.842277 8.677247 8.558972 5.246691 5.201356 37 H 9.136123 8.297791 9.273412 5.652386 6.812371 38 H 11.039058 9.039924 10.892892 7.038694 8.940021 39 H 9.449570 7.314092 9.450789 5.027465 8.081444 40 H 7.127344 6.394822 7.532649 2.767187 5.623248 41 H 3.368335 5.285877 4.134774 3.165038 4.518034 42 H 3.389609 8.044739 4.798042 6.928783 6.055450 43 H 2.134963 8.058990 4.132727 6.554556 4.565494 44 H 2.791911 5.150434 2.706492 3.631945 2.574908 45 H 4.098064 4.579262 3.799993 2.544910 3.017911 46 H 4.248069 7.374735 6.209556 2.666745 3.061481 47 H 4.429976 8.567320 6.828812 3.905818 2.517676 48 H 3.069208 7.874692 5.717751 3.760563 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310193 0.000000 38 H 4.711489 2.459586 0.000000 39 H 6.297323 4.956762 4.300709 0.000000 40 H 4.757443 4.296996 4.956642 2.475665 0.000000 41 H 8.214716 8.816674 10.106677 7.357398 5.450575 42 H 11.084964 12.244053 13.927716 11.594718 9.501926 43 H 9.709093 11.156510 13.133644 11.554061 9.237571 44 H 6.037494 7.109253 9.066246 8.305800 6.107611 45 H 4.817777 5.517029 7.341596 6.676342 4.594789 46 H 5.810682 6.875704 8.450141 6.369264 4.032585 47 H 5.372574 6.960267 8.855929 7.529276 5.142367 48 H 6.701218 8.108448 9.920196 8.081932 5.695479 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961573 4.511429 0.000000 45 H 4.563511 7.189301 6.073260 1.774091 0.000000 46 H 3.492828 6.401576 6.062553 4.763049 4.394180 47 H 4.895081 6.879769 5.990999 4.921317 4.816776 48 H 3.550835 5.138580 4.553031 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312748 0.0724248 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433143344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000020 0.000016 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2412 2236. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000190 -0.000001221 -0.000000774 2 9 -0.000000144 -0.000000261 -0.000000192 3 9 0.000000948 0.000001393 0.000000658 4 8 0.000000279 0.000000421 0.000000245 5 7 -0.000000755 -0.000000175 0.000000858 6 7 -0.000001105 0.000000821 0.000000581 7 7 -0.000000658 0.000000866 0.000001360 8 7 0.000000110 -0.000000338 -0.000000470 9 7 -0.000000333 0.000000072 0.000000198 10 6 -0.000000835 0.000000752 0.000000936 11 6 -0.000000993 0.000000465 0.000000799 12 6 -0.000000284 0.000000155 0.000000135 13 6 -0.000000002 -0.000000194 0.000000048 14 6 0.000000406 -0.000000205 -0.000000463 15 6 0.000000768 -0.000000265 -0.000000603 16 6 0.000000193 -0.000000677 -0.000000386 17 6 -0.000000277 -0.000001099 -0.000000742 18 6 -0.000000145 -0.000000668 -0.000000557 19 6 -0.000000090 0.000000073 0.000000028 20 6 -0.000000173 -0.000000506 -0.000000345 21 6 -0.000000422 -0.000000848 -0.000000283 22 6 -0.000000635 -0.000000568 -0.000000294 23 6 -0.000000160 -0.000000288 0.000000030 24 6 0.000000170 0.000000058 0.000000033 25 6 0.000000149 -0.000000002 -0.000000215 26 6 0.000000300 0.000000295 0.000000054 27 6 0.000000575 0.000000727 0.000000337 28 6 0.000000849 0.000000984 0.000000213 29 6 0.000000677 0.000000715 0.000000330 30 6 0.000000376 0.000000326 0.000000076 31 6 0.000000277 0.000000093 -0.000000197 32 1 -0.000001164 0.000000979 0.000001308 33 1 -0.000000800 0.000000524 0.000000589 34 1 0.000000203 0.000000199 0.000000044 35 1 0.000000209 -0.000000552 -0.000000517 36 1 -0.000000409 -0.000001358 -0.000000960 37 1 -0.000000633 -0.000001169 -0.000000566 38 1 -0.000000707 -0.000000857 -0.000000332 39 1 0.000000357 0.000000432 0.000000157 40 1 0.000000406 0.000000127 -0.000000059 41 1 0.000000654 0.000000902 0.000000428 42 1 0.000000822 0.000000933 0.000000349 43 1 0.000000310 0.000000141 -0.000000037 44 1 -0.000000657 -0.000000302 0.000000093 45 1 -0.000000646 -0.000000326 0.000000006 46 1 0.000001075 0.000000018 -0.000000453 47 1 0.000001062 -0.000000507 -0.000000886 48 1 0.000001041 -0.000000083 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000365 RMS 0.000000069 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 6.82D-12 DEPred=-2.76D-11 R=-2.47D-01 Trust test=-2.47D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.00806489D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41451 0.58549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R39 2.64640 0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 -0.00000 0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 -0.00000 0.00000 -0.00000 1.56385 A2 1.86224 0.00000 -0.00000 0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 -0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 0.00000 -0.00000 2.01239 A10 2.12075 0.00000 -0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 -0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 0.00000 1.91248 A26 1.92535 -0.00000 -0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 -0.00000 -0.00000 1.91143 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 0.00000 -0.00000 0.00000 -0.00000 2.13899 A41 2.16197 -0.00000 0.00000 -0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 0.00000 2.24680 A45 1.98998 0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 -0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A53 2.07679 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 0.00000 2.09132 A55 2.10137 -0.00000 -0.00000 0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 -0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 -0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.616628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972146 6.683889 2 9 0 -2.022718 10.800284 2.799956 3 9 0 2.363362 9.401675 -0.057875 4 8 0 1.083669 8.433647 4.451400 5 7 0 1.115801 11.188036 5.100697 6 7 0 2.092483 10.915206 5.989034 7 7 0 2.736815 12.567189 4.584381 8 7 0 -0.483743 7.382292 6.488684 9 7 0 3.757607 4.217034 11.984184 10 6 0 3.038566 11.766999 5.638115 11 6 0 1.518611 12.169522 4.271780 12 6 0 -0.113288 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348431 8.333690 4.370285 15 6 0 -1.349781 7.107166 3.450946 16 6 0 -1.467936 7.888967 5.800948 17 6 0 -2.181499 7.280204 8.044549 18 6 0 -0.860941 7.037301 7.767577 19 6 0 2.977492 4.699678 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110909 6.377407 10.061343 22 6 0 0.818112 5.803916 10.912877 23 6 0 2.015369 5.291659 10.394971 24 6 0 2.267377 5.364770 9.019361 25 6 0 1.329201 5.937576 8.175650 26 6 0 0.054296 9.652225 2.721912 27 6 0 1.172047 9.309956 1.960958 28 6 0 1.278449 9.746382 0.649447 29 6 0 0.303698 10.525243 0.045849 30 6 0 -0.815979 10.874530 0.793108 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979973 11.816136 6.168295 33 1 0 0.898773 12.558104 3.475565 34 1 0 0.937438 8.020064 5.322185 35 1 0 -2.212720 8.960732 4.132440 36 1 0 -2.731543 7.071933 8.950879 37 1 0 -1.022424 6.792060 10.479768 38 1 0 0.628986 5.756728 11.979931 39 1 0 3.195417 4.970050 8.619771 40 1 0 1.519396 5.989296 7.109471 41 1 0 1.954081 8.706426 2.404513 42 1 0 0.422940 10.848263 -0.982149 43 1 0 -1.610940 11.481367 0.373714 44 1 0 -0.936751 11.089834 4.817265 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459628 6.501014 3.633322 47 1 0 -2.235848 6.493274 3.632625 48 1 0 -1.352888 7.413209 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786256 0.000000 5 N 5.428728 3.910762 5.599853 2.830066 0.000000 6 N 5.889399 5.207524 6.239332 3.088714 1.348142 7 N 7.615164 5.381383 5.631206 4.453846 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355311 9 N 9.345455 12.692571 13.184673 9.037289 10.146743 10 C 7.175847 5.882710 6.204431 4.042418 2.078711 11 C 6.595887 4.072111 5.207734 3.765395 1.346356 12 C 4.081848 3.015544 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714440 3.809955 5.600359 2.946547 5.045223 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318380 9.529201 4.990238 5.899966 18 C 2.541608 6.339324 8.787723 4.090027 5.314918 19 C 8.186565 11.574898 12.281270 8.002262 9.145352 20 C 3.981020 7.626405 9.492823 4.770565 6.023316 21 C 4.698409 8.714620 10.847432 6.093160 7.018189 22 C 6.072019 9.942509 11.648565 6.981167 7.928354 23 C 6.761971 10.214467 11.237229 6.787208 7.975326 24 C 6.292200 9.307563 9.934889 5.628982 7.112839 25 C 4.977260 7.986199 8.992241 4.490066 6.088366 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908508 2.342898 3.605784 4.790581 4.731319 31 C 5.588270 1.354314 4.064524 3.680152 3.700753 32 H 7.951301 6.957726 6.870825 4.772581 3.120538 33 H 6.798854 3.475843 4.959159 4.242356 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220425 3.353466 4.120370 36 H 2.449982 7.227509 10.608647 6.054372 6.824094 37 H 4.422725 8.720433 11.371699 6.593304 7.268494 38 H 6.770982 10.804671 12.696553 8.003212 8.778380 39 H 7.117951 9.751451 9.779220 5.816468 7.441238 40 H 4.918266 7.366417 7.982948 3.637314 5.587929 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345500 2.553446 4.506269 5.759951 5.464936 44 H 4.159689 2.309263 6.124346 3.357273 2.074354 45 H 3.480430 3.831555 6.766399 2.732967 2.038050 46 H 4.210521 4.649890 5.477959 2.605013 5.157843 47 H 3.467497 4.391936 6.575053 3.931239 5.952275 48 H 4.608117 3.475542 4.880064 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393866 0.000000 9 N 9.142208 11.203758 7.629445 0.000000 10 C 1.320518 1.357098 5.688214 9.888962 0.000000 11 C 2.202635 1.319045 5.642841 11.302050 2.083065 12 C 2.424727 3.598270 3.370557 10.047383 3.463701 13 C 3.299931 4.399372 2.972981 10.018961 4.284465 14 C 4.596136 5.887070 2.477994 10.049375 5.713207 15 C 5.726451 6.913523 3.170735 10.356370 6.764269 16 C 4.676546 6.406694 1.303203 8.889421 5.947621 17 C 5.975391 8.007171 2.305106 7.757365 7.291867 18 C 5.188841 7.325043 1.377267 6.860369 6.489283 19 C 8.204591 10.327957 6.484383 1.161955 9.037714 20 C 5.575138 7.814134 2.460772 5.391485 6.785912 21 C 6.483075 8.741857 3.729972 4.830108 7.650610 22 C 7.210654 9.459025 4.874380 3.508066 8.265100 23 C 7.144404 9.338993 5.086785 2.591488 8.099669 24 C 6.326200 8.471379 4.247750 3.511162 7.281215 25 C 5.490053 7.670095 2.867023 4.833462 6.583553 26 C 4.052581 4.377409 4.430649 11.359819 4.677860 27 C 4.432767 4.465469 5.192093 11.536378 4.800254 28 C 5.526300 5.056430 6.541477 12.852866 5.662836 29 C 6.218784 5.539663 7.211680 13.937246 6.347826 30 C 5.954700 5.464539 6.689222 13.801453 6.255246 31 C 4.940242 4.905888 5.362568 12.578087 5.471467 32 H 2.099149 2.149025 6.299713 9.571852 1.081551 33 H 3.231344 2.146615 6.146484 12.253284 3.143435 34 H 3.187580 4.945550 1.946080 8.173042 4.307444 35 H 5.079536 6.140739 3.321554 10.945198 6.141513 36 H 6.842113 8.897589 3.348333 7.711060 8.143230 37 H 6.846143 9.068605 4.070295 5.634068 8.042590 38 H 8.040060 10.272268 5.833902 3.486967 9.063556 39 H 6.594097 8.614593 4.888421 3.493189 7.423839 40 H 5.084132 7.150306 2.517614 5.649188 6.152610 41 H 4.212678 4.502221 4.937283 10.732075 4.582510 42 H 7.168630 6.268571 8.285432 14.940515 7.177289 43 H 6.750385 6.149122 7.447539 14.710365 7.029467 44 H 3.252660 3.966346 4.092032 10.983492 4.115275 45 H 2.499607 4.181590 2.757105 9.226335 3.733250 46 H 5.616738 6.922445 2.988364 9.630084 6.632281 47 H 6.621223 7.907318 3.466597 10.528594 7.723575 48 H 6.082931 6.931982 4.178292 11.320457 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520203 1.502948 2.479452 17 C 7.199307 4.781303 4.814825 3.912039 4.671497 18 C 6.650004 4.379666 4.270400 3.668768 4.344783 19 C 10.340027 8.969274 8.934653 8.918502 9.256063 20 C 7.357550 5.361036 5.284903 4.931625 5.474771 21 C 8.350028 6.404396 6.529786 6.143830 6.764961 22 C 9.225823 7.485381 7.597308 7.341605 7.878999 23 C 9.221998 7.678031 7.633459 7.540951 7.927154 24 C 8.330956 6.832299 6.601560 6.595639 6.864912 25 C 7.356169 5.632194 5.345044 5.233725 5.555871 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692847 3.577504 2.531399 3.620878 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660628 29 C 4.694482 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211948 6.614541 7.613452 33 H 1.081274 2.862498 3.565365 4.867866 5.896552 34 H 4.319620 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742590 2.168246 1.093959 2.155181 36 H 8.120541 5.739805 5.874170 4.948421 5.670958 37 H 8.597271 6.555458 6.819593 6.309412 7.043493 38 H 10.066327 8.347869 8.559965 8.273912 8.859050 39 H 8.576077 7.290316 6.944114 7.072394 7.207137 40 H 6.800565 5.141303 4.625548 4.606925 4.781904 41 H 3.958454 3.814230 2.720998 3.861318 3.816825 42 H 5.527205 6.124726 5.433032 6.173280 6.065532 43 H 5.046044 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698430 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717028 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429535 2.800005 24 C 5.539162 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718941 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237143 6.558568 10.544733 7.379527 28 C 6.126220 8.528822 7.910997 11.881650 8.759517 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866608 8.207753 7.960500 12.739924 9.094976 31 C 4.524246 6.845505 6.606870 11.496180 7.764936 32 H 6.725868 7.877737 6.987805 8.814003 7.070913 33 H 5.727962 7.630198 7.210910 11.262545 8.065109 34 H 2.456058 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603309 2.937506 37 H 4.826287 2.740808 2.728040 4.582952 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880384 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783466 6.917244 42 H 7.638275 10.049648 9.629615 13.945278 10.622947 43 H 6.510042 8.764531 8.659182 13.630704 9.868274 44 H 3.390477 5.145682 5.013294 9.889704 6.133423 45 H 2.544598 3.911648 3.527757 8.134148 4.477008 46 H 2.764363 4.799052 4.188164 8.566966 5.082369 47 H 2.690590 4.481884 4.391373 9.420236 5.574246 48 H 3.434104 5.704710 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038593 9.082114 9.040806 7.933338 6.720659 27 C 8.709883 9.620522 9.380324 8.159981 7.072484 28 C 10.092774 11.004224 10.740710 9.499050 8.435242 29 C 10.848344 11.859505 11.722822 10.536149 9.391060 30 C 10.325765 11.436393 11.462144 10.369945 9.136587 31 C 8.970658 10.104608 10.190681 9.150118 7.885581 32 H 7.840339 8.285844 8.018308 7.258215 6.753779 33 H 9.088066 10.046849 10.095850 9.184269 8.130649 34 H 5.124156 6.015097 5.859973 4.742197 3.554222 35 H 6.800226 8.070053 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271427 5.282830 4.286885 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061305 8.689753 7.417616 6.431410 42 H 11.926117 12.926455 12.761291 11.554256 10.430793 43 H 11.052179 12.215060 12.324293 11.278356 10.012404 44 H 7.098545 8.256934 8.569985 7.791047 6.554315 45 H 5.418169 6.521667 6.823485 6.103205 4.910198 46 H 6.438660 7.423644 7.301236 6.143046 4.914276 47 H 6.771795 7.924895 8.077502 7.111222 5.801504 48 H 7.828306 8.929709 8.929458 7.816210 6.535076 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257116 7.265012 33 H 3.118535 3.594325 4.004606 4.031077 3.601439 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295124 8.312987 9.599296 10.021856 9.202085 37 H 8.338117 9.150171 10.519375 11.160731 10.513827 38 H 10.060620 10.644254 12.029921 12.855616 12.386477 39 H 8.159298 8.201743 9.487580 10.617643 10.592961 40 H 5.900359 6.136336 7.477009 8.482187 8.319611 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424678 46 H 3.320380 3.653672 4.738864 5.444911 5.226992 47 H 4.006636 4.726724 5.642016 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937923 4.899521 0.000000 35 H 2.823114 7.116704 4.801453 3.496261 0.000000 36 H 7.842284 8.677251 8.558992 5.246694 5.201356 37 H 9.136148 8.297838 9.273463 5.652408 6.812380 38 H 11.039075 9.039947 10.892922 7.038708 8.940025 39 H 9.449545 7.313970 9.450714 5.027437 8.081437 40 H 7.127317 6.394710 7.532575 2.767144 5.623240 41 H 3.368335 5.285886 4.134761 3.165038 4.518034 42 H 3.389608 8.044757 4.798040 6.928784 6.055452 43 H 2.134963 8.059004 4.132735 6.554556 4.565496 44 H 2.791909 5.150434 2.706496 3.631944 2.574909 45 H 4.098063 4.579261 3.799995 2.544909 3.017904 46 H 4.248064 7.374731 6.209547 2.666751 3.061480 47 H 4.429977 8.567316 6.828812 3.905822 2.517677 48 H 3.069206 7.874697 5.717749 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310177 0.000000 38 H 4.711483 2.459585 0.000000 39 H 6.297332 4.956762 4.300709 0.000000 40 H 4.757454 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816696 10.106692 7.357367 5.450539 42 H 11.084967 12.244076 13.927731 11.594692 9.501899 43 H 9.709100 11.156535 13.133660 11.554037 9.237547 44 H 6.037514 7.109300 9.066275 8.305758 6.107565 45 H 4.817793 5.517077 7.341624 6.676297 4.594735 46 H 5.810676 6.875701 8.450143 6.369291 4.032617 47 H 5.372559 6.960247 8.855918 7.529307 5.142403 48 H 6.701210 8.108446 9.920198 8.081952 5.695500 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763049 4.394181 47 H 4.895080 6.879770 5.991000 4.921320 4.816773 48 H 3.550839 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434366906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000012 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2599 481. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000140 -0.000001141 -0.000000872 2 9 -0.000000038 -0.000000335 -0.000000240 3 9 0.000001038 0.000001378 0.000000593 4 8 0.000000253 0.000000362 0.000000173 5 7 -0.000000647 0.000000371 0.000000515 6 7 -0.000000822 0.000000423 0.000000758 7 7 -0.000001087 0.000000902 0.000001036 8 7 0.000000077 -0.000000410 -0.000000283 9 7 -0.000000210 0.000000079 0.000000227 10 6 -0.000001025 0.000000690 0.000001179 11 6 -0.000000838 0.000000498 0.000000769 12 6 -0.000000517 -0.000000090 0.000000173 13 6 0.000000119 0.000000082 0.000000001 14 6 0.000000313 -0.000000350 -0.000000421 15 6 0.000000901 -0.000000229 -0.000000602 16 6 0.000000098 -0.000000577 -0.000000517 17 6 -0.000000159 -0.000001126 -0.000000769 18 6 -0.000000072 -0.000000689 -0.000000484 19 6 -0.000000304 0.000000025 0.000000012 20 6 -0.000000131 -0.000000509 -0.000000382 21 6 -0.000000419 -0.000000776 -0.000000440 22 6 -0.000000432 -0.000000631 -0.000000262 23 6 -0.000000182 -0.000000195 -0.000000075 24 6 0.000000081 0.000000079 0.000000015 25 6 0.000000121 -0.000000094 -0.000000082 26 6 0.000000313 0.000000300 0.000000078 27 6 0.000000576 0.000000744 0.000000316 28 6 0.000000759 0.000000952 0.000000408 29 6 0.000000672 0.000000753 0.000000268 30 6 0.000000386 0.000000313 0.000000066 31 6 0.000000207 0.000000093 -0.000000005 32 1 -0.000001115 0.000000996 0.000001327 33 1 -0.000000704 0.000000431 0.000000737 34 1 0.000000185 0.000000204 0.000000060 35 1 0.000000180 -0.000000572 -0.000000535 36 1 -0.000000394 -0.000001404 -0.000000915 37 1 -0.000000663 -0.000001103 -0.000000552 38 1 -0.000000700 -0.000000823 -0.000000328 39 1 0.000000299 0.000000411 0.000000181 40 1 0.000000367 0.000000114 -0.000000061 41 1 0.000000655 0.000000917 0.000000400 42 1 0.000000816 0.000000932 0.000000344 43 1 0.000000310 0.000000134 -0.000000042 44 1 -0.000000603 -0.000000298 0.000000068 45 1 -0.000000626 -0.000000270 0.000000066 46 1 0.000001024 0.000000025 -0.000000470 47 1 0.000001030 -0.000000510 -0.000000886 48 1 0.000001047 -0.000000074 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 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 0.000000118 RMS 0.000000018 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -2.50D-11 DEPred=-3.62D-11 R= 6.92D-01 Trust test= 6.92D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.51477000D-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= 2.33635442D-03 Skip linear search -- no minimum in search direction. 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 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 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 0.000010 0.000004 NO Predicted change in Energy=-1.388736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961284 7.972151 6.683890 2 9 0 -2.022718 10.800280 2.799955 3 9 0 2.363366 9.401680 -0.057873 4 8 0 1.083672 8.433649 4.451401 5 7 0 1.115797 11.188040 5.100697 6 7 0 2.092482 10.915212 5.989031 7 7 0 2.736805 12.567200 4.584380 8 7 0 -0.483741 7.382289 6.488683 9 7 0 3.757602 4.217023 11.984183 10 6 0 3.038560 11.767009 5.638113 11 6 0 1.518601 12.169529 4.271781 12 6 0 -0.113289 10.433298 5.104930 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348428 8.333688 4.370285 15 6 0 -1.349774 7.107163 3.450947 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181495 7.280209 8.044551 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977488 4.699669 11.271011 20 6 0 0.126036 6.446912 8.681544 21 6 0 -0.110902 6.377421 10.061345 22 6 0 0.818118 5.803928 10.912879 23 6 0 2.015366 5.291652 10.394971 24 6 0 2.267368 5.364748 9.019358 25 6 0 1.329193 5.937558 8.175648 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172049 9.309959 1.960960 28 6 0 1.278452 9.746385 0.649449 29 6 0 0.303700 10.525244 0.045850 30 6 0 -0.815978 10.874529 0.793108 31 6 0 -0.919921 10.436965 2.102815 32 1 0 3.979968 11.816149 6.168290 33 1 0 0.898761 12.558109 3.475567 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960727 4.132437 36 1 0 -2.731539 7.071940 8.950882 37 1 0 -1.022409 6.792089 10.479771 38 1 0 0.628998 5.756751 11.979934 39 1 0 3.195401 4.970014 8.619767 40 1 0 1.519383 5.989266 7.109467 41 1 0 1.954084 8.706430 2.404514 42 1 0 0.422942 10.848264 -0.982149 43 1 0 -1.610941 11.481364 0.373714 44 1 0 -0.936755 11.089831 4.817266 45 1 0 -0.268736 10.108205 6.135431 46 1 0 -0.459621 6.501012 3.633325 47 1 0 -2.235841 6.493269 3.632624 48 1 0 -1.352879 7.413205 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895321 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786257 0.000000 5 N 5.428722 3.910760 5.599852 2.830068 0.000000 6 N 5.889396 5.207522 6.239327 3.088714 1.348142 7 N 7.615158 5.381379 5.631206 4.453850 2.190053 8 N 2.554263 5.259071 7.418986 2.777167 4.355315 9 N 9.345455 12.692573 13.184675 9.037291 10.146753 10 C 7.175843 5.882707 6.204427 4.042420 2.078711 11 C 6.595879 4.072107 5.207736 3.765398 1.346356 12 C 4.081842 3.015544 5.818298 2.420415 1.442326 13 C 4.030181 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714444 3.809956 5.600360 2.946546 5.045223 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318377 9.529200 4.990237 5.899962 18 C 2.541608 6.339322 8.787724 4.090027 5.314919 19 C 8.186564 11.574900 12.281273 8.002264 9.145361 20 C 3.981020 7.626404 9.492823 4.770566 6.023320 21 C 4.698409 8.714614 10.847428 6.093156 7.018181 22 C 6.072019 9.942505 11.648562 6.981164 7.928350 23 C 6.761970 10.214468 11.237231 6.787209 7.975333 24 C 6.292199 9.307568 9.934896 5.628989 7.112858 25 C 4.977259 7.986204 8.992247 4.490074 6.088384 26 C 5.254869 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585364 4.078370 1.340210 4.026917 4.681713 29 C 7.825726 3.615655 2.348484 4.938827 5.162390 30 C 6.908505 2.342898 3.605784 4.790581 4.731317 31 C 5.588266 1.354314 4.064524 3.680152 3.700751 32 H 7.951298 6.957724 6.870820 4.772583 3.120538 33 H 6.798845 3.475839 4.959164 4.242360 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180713 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449982 7.227506 10.608647 6.054371 6.824089 37 H 4.422725 8.720423 11.371692 6.593295 7.268476 38 H 6.770983 10.804665 12.696548 8.003206 8.778370 39 H 7.117950 9.751460 9.779231 5.816479 7.441266 40 H 4.918265 7.366426 7.982959 3.637330 5.587959 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131598 43 H 7.345497 2.553446 4.506269 5.759951 5.464934 44 H 4.159680 2.309264 6.124347 3.357273 2.074354 45 H 3.480424 3.831556 6.766399 2.732966 2.038050 46 H 4.210525 4.649891 5.477962 2.605012 5.157843 47 H 3.467504 4.391936 6.575053 3.931238 5.952275 48 H 4.608121 3.475544 4.880063 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400923 6.393872 0.000000 9 N 9.142221 11.203775 7.629444 0.000000 10 C 1.320518 1.357098 5.688220 9.888980 0.000000 11 C 2.202635 1.319045 5.642845 11.302063 2.083065 12 C 2.424727 3.598270 3.370558 10.047387 3.463701 13 C 3.299931 4.399372 2.972982 10.018963 4.284465 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913524 3.170733 10.356366 6.764269 16 C 4.676547 6.406695 1.303203 8.889420 5.947623 17 C 5.975390 8.007168 2.305106 7.757364 7.291865 18 C 5.188844 7.325045 1.377267 6.860368 6.489287 19 C 8.204603 10.327972 6.484383 1.161955 9.037730 20 C 5.575144 7.814141 2.460771 5.391484 6.785919 21 C 6.483069 8.741850 3.729971 4.830108 7.650604 22 C 7.210652 9.459023 4.874379 3.508066 8.265099 23 C 7.144415 9.339006 5.086785 2.591488 8.099683 24 C 6.326224 8.471406 4.247751 3.511162 7.281243 25 C 5.490077 7.670120 2.867024 4.833461 6.583580 26 C 4.052578 4.377408 4.430650 11.359821 4.677857 27 C 4.432764 4.465469 5.192093 11.536381 4.800251 28 C 5.526296 5.056429 6.541478 12.852869 5.662833 29 C 6.218780 5.539661 7.211680 13.937248 6.347822 30 C 5.954696 5.464535 6.689222 13.801455 6.255242 31 C 4.940240 4.905885 5.362568 12.578089 5.471464 32 H 2.099149 2.149025 6.299720 9.571874 1.081551 33 H 3.231344 2.146615 6.146487 12.253295 3.143435 34 H 3.187583 4.945555 1.946081 8.173044 4.307448 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842110 8.897584 3.348333 7.711058 8.143228 37 H 6.846125 9.068585 4.070293 5.634068 8.042571 38 H 8.040050 10.272258 5.833901 3.486968 9.063547 39 H 6.594132 8.614633 4.888422 3.493188 7.423880 40 H 5.084168 7.150343 2.517616 5.649188 6.152650 41 H 4.212675 4.502223 4.937284 10.732078 4.582509 42 H 7.168626 6.268568 8.285432 14.940517 7.177284 43 H 6.750382 6.149117 7.447539 14.710367 7.029463 44 H 3.252660 3.966345 4.092032 10.983496 4.115275 45 H 2.499608 4.181589 2.757107 9.226338 3.733251 46 H 5.616738 6.922448 2.988361 9.630078 6.632282 47 H 6.621224 7.907318 3.466595 10.528589 7.723576 48 H 6.082929 6.931982 4.178290 11.320452 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199302 4.781298 4.814824 3.912039 4.671499 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340038 8.969278 8.934655 8.918501 9.256059 20 C 7.357554 5.361036 5.284903 4.931625 5.474769 21 C 8.350021 6.404388 6.529782 6.143828 6.764961 22 C 9.225819 7.485376 7.597305 7.341604 7.878998 23 C 9.222007 7.678035 7.633460 7.540950 7.927150 24 C 8.330978 6.832311 6.601566 6.595640 6.864906 25 C 7.356189 5.632206 5.345051 5.233726 5.555865 26 C 3.298953 2.513350 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664965 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694480 5.077069 4.349244 5.121834 5.100190 30 C 4.385025 4.390930 3.847890 4.419906 4.641346 31 C 3.694940 3.108596 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614542 7.613453 33 H 1.081274 2.862498 3.565366 4.867866 5.896553 34 H 4.319625 2.641009 1.922198 2.495930 3.092939 35 H 4.923268 2.742591 2.168247 1.093959 2.155181 36 H 8.120535 5.739800 5.874168 4.948421 5.670961 37 H 8.597252 6.555442 6.819583 6.309409 7.043494 38 H 10.066317 8.347859 8.559959 8.273910 8.859050 39 H 8.576109 7.290334 6.944125 7.072396 7.207130 40 H 6.800597 5.141323 4.625561 4.606927 4.781896 41 H 3.958457 3.814230 2.720999 3.861319 3.816826 42 H 5.527204 6.124726 5.433032 6.173280 6.065533 43 H 5.046041 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822338 4.230728 45 H 3.304062 1.091687 2.177098 2.725875 4.169096 46 H 6.037638 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756233 10.303395 6.767302 27 C 4.871779 7.237142 6.558568 10.544735 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573415 8.982520 8.552613 12.926357 9.551940 30 C 5.866607 8.207751 7.960499 12.739926 9.094976 31 C 4.524246 6.845502 6.606869 11.496181 7.764935 32 H 6.725871 7.877737 6.987809 8.814023 7.070922 33 H 5.727961 7.630191 7.210909 11.262555 8.065112 34 H 2.456058 4.205522 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510041 8.764529 8.659180 13.630706 9.868274 44 H 3.390474 5.145675 5.013291 9.889707 6.133422 45 H 2.544598 3.911643 3.527755 8.134151 4.477008 46 H 2.764362 4.799053 4.188162 8.566960 5.082365 47 H 2.690591 4.481889 4.391374 9.420231 5.574245 48 H 3.434104 5.704712 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038588 9.082111 9.040808 7.933345 6.720665 27 C 8.709878 9.620519 9.380326 8.159988 7.072491 28 C 10.092770 11.004221 10.740711 9.499057 8.435248 29 C 10.848340 11.859501 11.722823 10.536155 9.391066 30 C 10.325760 11.436390 11.462145 10.369951 9.136593 31 C 8.970653 10.104605 10.190682 9.150124 7.885587 32 H 7.840335 8.285844 8.018325 7.258247 6.753808 33 H 9.088058 10.046844 10.095858 9.184288 8.130666 34 H 5.124152 6.015094 5.859975 4.742204 3.554230 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061303 8.689755 7.417624 6.431417 42 H 11.926113 12.926452 12.761292 11.554263 10.430799 43 H 11.052174 12.215057 12.324294 11.278361 10.012410 44 H 7.098536 8.256928 8.569987 7.791056 6.554325 45 H 5.418160 6.521661 6.823487 6.103216 4.910210 46 H 6.438659 7.423642 7.301230 6.143038 4.914269 47 H 6.771798 7.924896 8.077498 7.111214 5.801496 48 H 7.828306 8.929707 8.929454 7.816204 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645089 6.483805 7.257111 7.265007 33 H 3.118537 3.594329 4.004610 4.031079 3.601438 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295123 8.312986 9.599296 10.021855 9.202082 37 H 8.338108 9.150162 10.519366 11.160722 10.513818 38 H 10.060614 10.644249 12.029915 12.855610 12.386471 39 H 8.159308 8.201755 9.487591 10.617653 10.592971 40 H 5.900371 6.136348 7.477020 8.482197 8.319621 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907411 4.962247 4.031722 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320381 3.653674 4.738867 5.444913 5.226994 47 H 4.006636 4.726724 5.642016 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240288 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937928 4.899525 0.000000 35 H 2.823113 7.116705 4.801451 3.496261 0.000000 36 H 7.842281 8.677250 8.558984 5.246693 5.201356 37 H 9.136138 8.297820 9.273444 5.652400 6.812376 38 H 11.039069 9.039939 10.892911 7.038703 8.940023 39 H 9.449555 7.314016 9.450742 5.027448 8.081439 40 H 7.127328 6.394752 7.532603 2.767160 5.623243 41 H 3.368335 5.285884 4.134767 3.165038 4.518033 42 H 3.389608 8.044751 4.798041 6.928784 6.055451 43 H 2.134963 8.058999 4.132732 6.554556 4.565495 44 H 2.791910 5.150434 2.706495 3.631944 2.574909 45 H 4.098063 4.579261 3.799994 2.544909 3.017906 46 H 4.248066 7.374733 6.209551 2.666749 3.061480 47 H 4.429977 8.567318 6.828812 3.905820 2.517677 48 H 3.069207 7.874695 5.717750 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816688 10.106687 7.357379 5.450553 42 H 11.084966 12.244068 13.927726 11.594702 9.501910 43 H 9.709097 11.156526 13.133654 11.554046 9.237556 44 H 6.037506 7.109282 9.066264 8.305774 6.107583 45 H 4.817787 5.517059 7.341614 6.676314 4.594755 46 H 5.810679 6.875702 8.450142 6.369281 4.032606 47 H 5.372564 6.960254 8.855922 7.529295 5.142389 48 H 6.701213 8.108447 9.920197 8.081945 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492824 6.401571 6.062549 4.763049 4.394180 47 H 4.895080 6.879769 5.991000 4.921319 4.816774 48 H 3.550837 5.138579 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433741916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000004 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3525 3348. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000137 -0.000001177 -0.000000830 2 9 -0.000000079 -0.000000309 -0.000000220 3 9 0.000001005 0.000001382 0.000000616 4 8 0.000000265 0.000000378 0.000000181 5 7 -0.000000722 0.000000161 0.000000644 6 7 -0.000000899 0.000000565 0.000000695 7 7 -0.000000906 0.000000867 0.000001152 8 7 0.000000098 -0.000000356 -0.000000403 9 7 -0.000000258 0.000000093 0.000000205 10 6 -0.000000981 0.000000736 0.000001082 11 6 -0.000000846 0.000000497 0.000000804 12 6 -0.000000438 -0.000000029 0.000000160 13 6 0.000000079 0.000000005 0.000000023 14 6 0.000000336 -0.000000311 -0.000000433 15 6 0.000000865 -0.000000234 -0.000000596 16 6 0.000000141 -0.000000611 -0.000000484 17 6 -0.000000264 -0.000001110 -0.000000750 18 6 -0.000000122 -0.000000672 -0.000000516 19 6 -0.000000342 0.000000089 -0.000000072 20 6 -0.000000149 -0.000000511 -0.000000349 21 6 -0.000000416 -0.000000826 -0.000000297 22 6 -0.000000393 -0.000000668 -0.000000317 23 6 -0.000000136 -0.000000242 0.000000009 24 6 0.000000119 0.000000064 0.000000159 25 6 0.000000202 -0.000000086 -0.000000149 26 6 0.000000308 0.000000293 0.000000089 27 6 0.000000587 0.000000735 0.000000309 28 6 0.000000782 0.000000966 0.000000339 29 6 0.000000674 0.000000739 0.000000291 30 6 0.000000392 0.000000316 0.000000060 31 6 0.000000225 0.000000104 -0.000000074 32 1 -0.000001153 0.000000990 0.000001306 33 1 -0.000000752 0.000000468 0.000000667 34 1 0.000000187 0.000000202 0.000000063 35 1 0.000000187 -0.000000565 -0.000000530 36 1 -0.000000397 -0.000001394 -0.000000928 37 1 -0.000000671 -0.000001130 -0.000000569 38 1 -0.000000721 -0.000000836 -0.000000364 39 1 0.000000302 0.000000446 0.000000163 40 1 0.000000377 0.000000139 -0.000000087 41 1 0.000000660 0.000000907 0.000000412 42 1 0.000000817 0.000000931 0.000000351 43 1 0.000000312 0.000000137 -0.000000037 44 1 -0.000000624 -0.000000290 0.000000069 45 1 -0.000000635 -0.000000289 0.000000060 46 1 0.000001041 0.000000021 -0.000000465 47 1 0.000001038 -0.000000510 -0.000000886 48 1 0.000001044 -0.000000075 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 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 0.000000225 RMS 0.000000037 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= 4.82D-11 DEPred=-1.39D-12 R=-3.47D+01 Trust test=-3.47D+01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.14700920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 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R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.742419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972134 6.683886 2 9 0 -2.022714 10.800295 2.799960 3 9 0 2.363350 9.401659 -0.057882 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115812 11.188028 5.100697 6 7 0 2.092490 10.915194 5.989038 7 7 0 2.736839 12.567166 4.584379 8 7 0 -0.483745 7.382300 6.488687 9 7 0 3.757616 4.217059 11.984187 10 6 0 3.038581 11.766977 5.638117 11 6 0 1.518632 12.169508 4.271777 12 6 0 -0.113281 10.433299 5.104929 13 6 0 -0.057447 9.194438 4.170707 14 6 0 -1.348436 8.333697 4.370288 15 6 0 -1.349796 7.107174 3.450947 16 6 0 -1.467940 7.888971 5.800950 17 6 0 -2.181505 7.280191 8.044545 18 6 0 -0.860945 7.037299 7.767577 19 6 0 2.977500 4.699699 11.271014 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110931 6.377368 10.061339 22 6 0 0.818093 5.803883 10.912873 23 6 0 2.015373 5.291673 10.394973 24 6 0 2.267401 5.364825 9.019369 25 6 0 1.329221 5.937625 8.175658 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172039 9.309949 1.960954 28 6 0 1.278441 9.746373 0.649442 29 6 0 0.303693 10.525240 0.045847 30 6 0 -0.815980 10.874534 0.793109 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979988 11.816108 6.168298 33 1 0 0.898800 12.558091 3.475559 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960744 4.132447 36 1 0 -2.731552 7.071914 8.950873 37 1 0 -1.022464 6.791982 10.479760 38 1 0 0.628952 5.756662 11.979922 39 1 0 3.195458 4.970142 8.619783 40 1 0 1.519433 5.989376 7.109483 41 1 0 1.954071 8.706414 2.404507 42 1 0 0.422934 10.848258 -0.982152 43 1 0 -1.610939 11.481375 0.373717 44 1 0 -0.936740 11.089841 4.817265 45 1 0 -0.268732 10.108208 6.135430 46 1 0 -0.459644 6.501019 3.633317 47 1 0 -2.235864 6.493285 3.632630 48 1 0 -1.352908 7.413219 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895336 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428745 3.910765 5.599857 2.830064 0.000000 6 N 5.889412 5.207526 6.239342 3.088715 1.348142 7 N 7.615182 5.381388 5.631209 4.453839 2.190054 8 N 2.554263 5.259071 7.418984 2.777165 4.355303 9 N 9.345456 12.692567 13.184669 9.037285 10.146723 10 C 7.175861 5.882714 6.204440 4.042415 2.078711 11 C 6.595906 4.072115 5.207733 3.765388 1.346356 12 C 4.081865 3.015544 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840993 15 C 3.714429 3.809954 5.600356 2.946549 5.045223 16 C 1.736837 4.217763 7.161907 2.937455 4.248518 17 C 1.714132 6.318388 9.529201 4.990241 5.899978 18 C 2.541609 6.339327 8.787723 4.090028 5.314919 19 C 8.186566 11.574894 12.281266 8.002257 9.145332 20 C 3.981020 7.626406 9.492822 4.770565 6.023311 21 C 4.698408 8.714633 10.847443 6.093174 7.018213 22 C 6.072019 9.942519 11.648574 6.981177 7.928369 23 C 6.761972 10.214465 11.237226 6.787205 7.975310 24 C 6.292202 9.307549 9.934874 5.628964 7.112794 25 C 4.977262 7.986185 8.992226 4.490046 6.088321 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585367 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348484 4.938827 5.162397 30 C 6.908514 2.342898 3.605784 4.790582 4.731323 31 C 5.588277 1.354314 4.064524 3.680152 3.700756 32 H 7.951313 6.957731 6.870837 4.772578 3.120538 33 H 6.798875 3.475849 4.959150 4.242347 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180704 35 H 2.836821 2.279380 6.220425 3.353466 4.120370 36 H 2.449981 7.227518 10.608648 6.054376 6.824109 37 H 4.422724 8.720460 11.371722 6.593329 7.268546 38 H 6.770981 10.804688 12.696569 8.003229 8.778411 39 H 7.117954 9.751428 9.779193 5.816438 7.441169 40 H 4.918270 7.366393 7.982919 3.637273 5.587854 41 H 6.558436 4.511712 2.591184 2.240931 3.759060 42 H 8.859641 4.504206 2.590779 5.982507 6.131605 43 H 7.345507 2.553446 4.506269 5.759952 5.464940 44 H 4.159711 2.309263 6.124345 3.357273 2.074355 45 H 3.480447 3.831553 6.766401 2.732967 2.038050 46 H 4.210512 4.649887 5.477952 2.605013 5.157841 47 H 3.467478 4.391938 6.575051 3.931240 5.952275 48 H 4.608106 3.475539 4.880064 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393856 0.000000 9 N 9.142182 11.203725 7.629445 0.000000 10 C 1.320518 1.357098 5.688202 9.888927 0.000000 11 C 2.202635 1.319045 5.642833 11.302025 2.083065 12 C 2.424727 3.598270 3.370553 10.047372 3.463701 13 C 3.299933 4.399370 2.972979 10.018956 4.284465 14 C 4.596134 5.887068 2.477995 10.049375 5.713206 15 C 5.726452 6.913521 3.170741 10.356380 6.764269 16 C 4.676544 6.406693 1.303203 8.889421 5.947619 17 C 5.975400 8.007183 2.305106 7.757366 7.291876 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204566 10.327926 6.484383 1.161955 9.037681 20 C 5.575128 7.814124 2.460772 5.391485 6.785900 21 C 6.483099 8.741881 3.729976 4.830107 7.650634 22 C 7.210669 9.459039 4.874383 3.508065 8.265114 23 C 7.144383 9.338968 5.086785 2.591488 8.099642 24 C 6.326144 8.471318 4.247748 3.511162 7.281149 25 C 5.489998 7.670038 2.867020 4.833462 6.583492 26 C 4.052586 4.377411 4.430648 11.359815 4.677864 27 C 4.432776 4.465470 5.192092 11.536375 4.800260 28 C 5.526309 5.056434 6.541477 12.852863 5.662845 29 C 6.218792 5.539669 7.211679 13.937242 6.347835 30 C 5.954706 5.464546 6.689222 13.801449 6.255254 31 C 4.940247 4.905893 5.362568 12.578083 5.471473 32 H 2.099149 2.149025 6.299700 9.571811 1.081551 33 H 3.231344 2.146615 6.146478 12.253262 3.143435 34 H 3.187575 4.945540 1.946078 8.173039 4.307435 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842124 8.897605 3.348333 7.711063 8.143243 37 H 6.846197 9.068662 4.070302 5.634066 8.042647 38 H 8.040093 10.272303 5.833906 3.486966 9.063591 39 H 6.594013 8.614499 4.888416 3.493189 7.423739 40 H 5.084041 7.150213 2.517607 5.649187 6.152512 41 H 4.212687 4.502219 4.937282 10.732072 4.582515 42 H 7.168639 6.268578 8.285431 14.940511 7.177299 43 H 6.750391 6.149130 7.447539 14.710361 7.029475 44 H 3.252659 3.966348 4.092031 10.983483 4.115275 45 H 2.499606 4.181590 2.757099 9.226325 3.733250 46 H 5.616739 6.922439 2.988373 9.630099 6.632279 47 H 6.621223 7.907316 3.466602 10.528605 7.723573 48 H 6.082936 6.931983 4.178298 11.320469 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520204 1.502949 2.479451 17 C 7.199321 4.781316 4.814831 3.912039 4.671490 18 C 6.650005 4.379670 4.270402 3.668769 4.344784 19 C 10.340003 8.969264 8.934649 8.918502 9.256072 20 C 7.357543 5.361035 5.284903 4.931626 5.474775 21 C 8.350053 6.404419 6.529800 6.143834 6.764960 22 C 9.225838 7.485397 7.597318 7.341609 7.879000 23 C 9.221979 7.678024 7.633456 7.540952 7.927162 24 C 8.330906 6.832270 6.601543 6.595637 6.864926 25 C 7.356121 5.632164 5.345026 5.233722 5.555886 26 C 3.298952 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531400 3.620877 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660625 29 C 4.694484 5.077070 4.349244 5.121834 5.100187 30 C 4.385032 4.390930 3.847891 4.419906 4.641343 31 C 3.694945 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862499 3.565361 4.867866 5.896549 34 H 4.319611 2.641006 1.922197 2.495931 3.092945 35 H 4.923269 2.742589 2.168246 1.093959 2.155181 36 H 8.120559 5.739820 5.874176 4.948420 5.670950 37 H 8.597326 6.555503 6.819620 6.309421 7.043487 38 H 10.066361 8.347896 8.559982 8.273917 8.859048 39 H 8.576000 7.290270 6.944087 7.072389 7.207157 40 H 6.800486 5.141249 4.625514 4.606919 4.781927 41 H 3.958449 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065530 43 H 5.046050 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037630 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241456 5.756235 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982524 8.552615 12.926351 9.551940 30 C 5.866609 8.207758 7.960502 12.739920 9.094977 31 C 4.524248 6.845510 6.606873 11.496176 7.764936 32 H 6.725865 7.877744 6.987799 8.813965 7.070898 33 H 5.727965 7.630213 7.210913 11.262524 8.065105 34 H 2.456059 4.205526 3.190602 7.111629 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603312 2.937508 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029577 2.682802 4.594297 2.149949 41 H 4.890214 7.137726 6.282736 9.783462 6.917243 42 H 7.638276 10.049651 9.629617 13.945274 10.622947 43 H 6.510044 8.764537 8.659184 13.630700 9.868275 44 H 3.390483 5.145699 5.013301 9.889695 6.133425 45 H 2.544600 3.911662 3.527761 8.134139 4.477007 46 H 2.764363 4.799047 4.188167 8.566979 5.082376 47 H 2.690587 4.481871 4.391371 9.420245 5.574248 48 H 3.434103 5.704703 5.401274 10.236049 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038606 9.082124 9.040804 7.933323 6.720643 27 C 8.709895 9.620531 9.380321 8.159965 7.072468 28 C 10.092787 11.004234 10.740707 9.499035 8.435227 29 C 10.848356 11.859514 11.722819 10.536134 9.391046 30 C 10.325777 11.436403 11.462142 10.369931 9.136574 31 C 8.970671 10.104618 10.190678 9.150104 7.885567 32 H 7.840362 8.285856 8.018276 7.258141 6.753711 33 H 9.088091 10.046864 10.095834 9.184224 8.130606 34 H 5.124169 6.015106 5.859971 4.742181 3.554203 35 H 6.800229 8.070055 8.399887 7.542158 6.167022 36 H 2.929707 4.249392 5.271431 5.282838 4.286893 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265335 9.061315 8.689750 7.417600 6.431392 42 H 11.926129 12.926465 12.761288 11.554242 10.430779 43 H 11.052191 12.215070 12.324290 11.278342 10.012392 44 H 7.098569 8.256950 8.569980 7.791021 6.554289 45 H 5.418194 6.521684 6.823478 6.103176 4.910167 46 H 6.438661 7.423648 7.301248 6.143067 4.914297 47 H 6.771785 7.924889 8.077510 7.111243 5.801525 48 H 7.828307 8.929712 8.929468 7.816224 6.535090 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654295 5.645100 6.483821 7.257127 7.265021 33 H 3.118531 3.594317 4.004600 4.031074 3.601440 34 H 3.194575 3.607867 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047801 4.094467 36 H 7.295129 8.312989 9.599298 10.021859 9.202089 37 H 8.338142 9.150194 10.519398 11.160755 10.513852 38 H 10.060637 10.644271 12.029938 12.855632 12.386494 39 H 8.159272 8.201716 9.487554 10.617618 10.592937 40 H 5.900329 6.136305 7.476980 8.482160 8.319585 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962245 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653666 4.738857 5.444904 5.226986 47 H 4.006636 4.726722 5.642015 5.964145 5.410573 48 H 2.663788 3.188633 3.929216 4.240285 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433458 4.937915 4.899512 0.000000 35 H 2.823116 7.116702 4.801456 3.496260 0.000000 36 H 7.842290 8.677262 8.559011 5.246697 5.201355 37 H 9.136173 8.297896 9.273517 5.652431 6.812388 38 H 11.039091 9.039983 10.892954 7.038723 8.940029 39 H 9.449520 7.313858 9.450643 5.027410 8.081430 40 H 7.127291 6.394605 7.532504 2.767102 5.623233 41 H 3.368335 5.285893 4.134751 3.165038 4.518033 42 H 3.389608 8.044769 4.798037 6.928784 6.055453 43 H 2.134963 8.059013 4.132739 6.554556 4.565498 44 H 2.791909 5.150434 2.706500 3.631943 2.574909 45 H 4.098062 4.579260 3.799997 2.544908 3.017899 46 H 4.248060 7.374730 6.209540 2.666757 3.061480 47 H 4.429978 8.567315 6.828812 3.905824 2.517679 48 H 3.069204 7.874702 5.717747 3.760578 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310160 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297342 4.956761 4.300709 0.000000 40 H 4.757465 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816719 10.106708 7.357338 5.450505 42 H 11.084970 12.244100 13.927748 11.594667 9.501874 43 H 9.709106 11.156560 13.133676 11.554013 9.237523 44 H 6.037533 7.109346 9.066303 8.305716 6.107519 45 H 4.817809 5.517125 7.341653 6.676252 4.594680 46 H 5.810670 6.875697 8.450144 6.369317 4.032649 47 H 5.372543 6.960226 8.855906 7.529337 5.142439 48 H 6.701202 8.108443 9.920198 8.081971 5.695520 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492816 6.401561 6.062542 4.763050 4.394181 47 H 4.895078 6.879769 5.991001 4.921322 4.816771 48 H 3.550841 5.138576 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435188896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000018 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3167 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3592 1033. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 -0.000001120 -0.000000865 2 9 -0.000000022 -0.000000372 -0.000000242 3 9 0.000001082 0.000001370 0.000000559 4 8 0.000000259 0.000000303 0.000000108 5 7 -0.000000695 0.000000416 0.000000488 6 7 -0.000000719 0.000000304 0.000000696 7 7 -0.000000975 0.000000815 0.000001068 8 7 0.000000094 -0.000000406 -0.000000322 9 7 -0.000000236 0.000000173 0.000000140 10 6 -0.000001176 0.000000833 0.000001173 11 6 -0.000000771 0.000000498 0.000000874 12 6 -0.000000545 -0.000000218 0.000000187 13 6 0.000000174 0.000000288 -0.000000014 14 6 0.000000235 -0.000000466 -0.000000409 15 6 0.000001003 -0.000000177 -0.000000568 16 6 0.000000132 -0.000000567 -0.000000520 17 6 -0.000000287 -0.000001114 -0.000000763 18 6 -0.000000086 -0.000000639 -0.000000562 19 6 -0.000000171 -0.000000210 0.000000255 20 6 -0.000000121 -0.000000537 -0.000000214 21 6 -0.000000462 -0.000000727 -0.000000483 22 6 -0.000000431 -0.000000621 -0.000000263 23 6 -0.000000257 -0.000000098 -0.000000091 24 6 0.000000109 0.000000083 -0.000000068 25 6 0.000000112 -0.000000126 -0.000000157 26 6 0.000000294 0.000000291 0.000000160 27 6 0.000000609 0.000000743 0.000000272 28 6 0.000000704 0.000000937 0.000000520 29 6 0.000000666 0.000000778 0.000000232 30 6 0.000000416 0.000000304 0.000000028 31 6 0.000000193 0.000000100 0.000000091 32 1 -0.000001157 0.000000997 0.000001301 33 1 -0.000000763 0.000000444 0.000000672 34 1 0.000000170 0.000000204 0.000000082 35 1 0.000000138 -0.000000582 -0.000000556 36 1 -0.000000346 -0.000001439 -0.000000912 37 1 -0.000000657 -0.000001082 -0.000000578 38 1 -0.000000694 -0.000000820 -0.000000301 39 1 0.000000331 0.000000386 0.000000173 40 1 0.000000343 0.000000129 -0.000000096 41 1 0.000000670 0.000000916 0.000000392 42 1 0.000000810 0.000000929 0.000000348 43 1 0.000000304 0.000000134 -0.000000042 44 1 -0.000000602 -0.000000267 0.000000024 45 1 -0.000000625 -0.000000234 0.000000110 46 1 0.000000991 0.000000024 -0.000000485 47 1 0.000001002 -0.000000516 -0.000000888 48 1 0.000001051 -0.000000062 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001439 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 0.000000157 RMS 0.000000037 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= -4.27D-11 DEPred=-1.74D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.91715066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 -0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97791 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55026 0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 -0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 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0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.505776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972148 6.683889 2 9 0 -2.022718 10.800281 2.799957 3 9 0 2.363364 9.401679 -0.057873 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115798 11.188038 5.100697 6 7 0 2.092483 10.915208 5.989032 7 7 0 2.736809 12.567196 4.584381 8 7 0 -0.483742 7.382290 6.488683 9 7 0 3.757604 4.217029 11.984183 10 6 0 3.038562 11.767004 5.638114 11 6 0 1.518605 12.169526 4.271781 12 6 0 -0.113289 10.433298 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348430 8.333688 4.370285 15 6 0 -1.349776 7.107164 3.450946 16 6 0 -1.467935 7.888966 5.800947 17 6 0 -2.181497 7.280206 8.044549 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977489 4.699673 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110904 6.377417 10.061344 22 6 0 0.818116 5.803925 10.912878 23 6 0 2.015367 5.291656 10.394971 24 6 0 2.267371 5.364756 9.019359 25 6 0 1.329195 5.937564 8.175649 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172048 9.309958 1.960959 28 6 0 1.278450 9.746384 0.649448 29 6 0 0.303699 10.525244 0.045850 30 6 0 -0.815979 10.874530 0.793109 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979970 11.816143 6.168292 33 1 0 0.898766 12.558107 3.475567 34 1 0 0.937439 8.020064 5.322185 35 1 0 -2.212719 8.960729 4.132438 36 1 0 -2.731541 7.071935 8.950880 37 1 0 -1.022414 6.792080 10.479770 38 1 0 0.628995 5.756745 11.979933 39 1 0 3.195406 4.970026 8.619768 40 1 0 1.519387 5.989275 7.109468 41 1 0 1.954083 8.706429 2.404514 42 1 0 0.422941 10.848264 -0.982149 43 1 0 -1.610941 11.481365 0.373715 44 1 0 -0.936753 11.089832 4.817265 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459624 6.501012 3.633324 47 1 0 -2.235844 6.493272 3.632623 48 1 0 -1.352881 7.413207 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895322 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428725 3.910761 5.599853 2.830067 0.000000 6 N 5.889397 5.207522 6.239328 3.088714 1.348142 7 N 7.615161 5.381380 5.631207 4.453848 2.190053 8 N 2.554263 5.259070 7.418985 2.777167 4.355313 9 N 9.345455 12.692571 13.184674 9.037290 10.146747 10 C 7.175845 5.882708 6.204429 4.042419 2.078711 11 C 6.595882 4.072108 5.207735 3.765397 1.346356 12 C 4.081844 3.015543 5.818298 2.420415 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840993 15 C 3.714443 3.809955 5.600359 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318377 9.529200 4.990237 5.899963 18 C 2.541608 6.339322 8.787723 4.090026 5.314918 19 C 8.186564 11.574898 12.281272 8.002263 9.145357 20 C 3.981020 7.626403 9.492823 4.770565 6.023318 21 C 4.698409 8.714615 10.847429 6.093157 7.018183 22 C 6.072019 9.942505 11.648563 6.981164 7.928350 23 C 6.761970 10.214467 11.237230 6.787208 7.975329 24 C 6.292199 9.307565 9.934894 5.628986 7.112851 25 C 4.977259 7.986201 8.992246 4.490071 6.088377 26 C 5.254870 2.374472 3.622399 2.352800 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585364 4.078370 1.340210 4.026917 4.681713 29 C 7.825726 3.615655 2.348484 4.938827 5.162391 30 C 6.908505 2.342898 3.605784 4.790581 4.731317 31 C 5.588267 1.354314 4.064524 3.680152 3.700751 32 H 7.951300 6.957724 6.870822 4.772582 3.120538 33 H 6.798849 3.475841 4.959162 4.242358 2.136643 34 H 4.129962 4.780562 5.734732 0.975039 3.180712 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449982 7.227507 10.608647 6.054371 6.824092 37 H 4.422725 8.720425 11.371694 6.593297 7.268481 38 H 6.770982 10.804666 12.696549 8.003208 8.778371 39 H 7.117950 9.751456 9.779228 5.816476 7.441256 40 H 4.918265 7.366422 7.982956 3.637324 5.587949 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131599 43 H 7.345497 2.553446 4.506269 5.759951 5.464935 44 H 4.159684 2.309263 6.124346 3.357273 2.074354 45 H 3.480427 3.831555 6.766399 2.732967 2.038050 46 H 4.210523 4.649890 5.477961 2.605012 5.157843 47 H 3.467502 4.391935 6.575052 3.931239 5.952275 48 H 4.608120 3.475543 4.880062 3.343429 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400920 6.393869 0.000000 9 N 9.142214 11.203767 7.629444 0.000000 10 C 1.320517 1.357098 5.688217 9.888971 0.000000 11 C 2.202635 1.319045 5.642843 11.302056 2.083065 12 C 2.424727 3.598270 3.370557 10.047384 3.463701 13 C 3.299930 4.399372 2.972982 10.018961 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913523 3.170734 10.356368 6.764269 16 C 4.676546 6.406694 1.303203 8.889420 5.947622 17 C 5.975390 8.007169 2.305106 7.757364 7.291865 18 C 5.188843 7.325044 1.377267 6.860368 6.489285 19 C 8.204597 10.327965 6.484383 1.161955 9.037723 20 C 5.575141 7.814138 2.460772 5.391484 6.785916 21 C 6.483069 8.741851 3.729971 4.830108 7.650604 22 C 7.210651 9.459022 4.874379 3.508066 8.265097 23 C 7.144410 9.339000 5.086785 2.591488 8.099676 24 C 6.326215 8.471396 4.247751 3.511161 7.281232 25 C 5.490068 7.670111 2.867024 4.833461 6.583570 26 C 4.052578 4.377409 4.430649 11.359819 4.677858 27 C 4.432764 4.465469 5.192093 11.536379 4.800252 28 C 5.526297 5.056430 6.541477 12.852867 5.662834 29 C 6.218781 5.539662 7.211680 13.937247 6.347824 30 C 5.954697 5.464537 6.689221 13.801453 6.255243 31 C 4.940240 4.905886 5.362568 12.578088 5.471465 32 H 2.099149 2.149025 6.299717 9.571863 1.081551 33 H 3.231344 2.146615 6.146485 12.253289 3.143435 34 H 3.187581 4.945553 1.946080 8.173043 4.307446 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842112 8.897587 3.348333 7.711059 8.143229 37 H 6.846129 9.068590 4.070293 5.634068 8.042575 38 H 8.040052 10.272259 5.833901 3.486968 9.063548 39 H 6.594119 8.614618 4.888422 3.493188 7.423865 40 H 5.084155 7.150330 2.517616 5.649187 6.152636 41 H 4.212675 4.502222 4.937284 10.732076 4.582509 42 H 7.168627 6.268569 8.285431 14.940516 7.177286 43 H 6.750383 6.149119 7.447539 14.710365 7.029465 44 H 3.252660 3.966345 4.092032 10.983494 4.115274 45 H 2.499608 4.181589 2.757106 9.226336 3.733250 46 H 5.616737 6.922447 2.988362 9.630080 6.632282 47 H 6.621223 7.907318 3.466597 10.528593 7.723575 48 H 6.082929 6.931981 4.178291 11.320454 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199304 4.781300 4.814824 3.912039 4.671498 18 C 6.650004 4.379664 4.270399 3.668768 4.344783 19 C 10.340033 8.969276 8.934654 8.918502 9.256061 20 C 7.357551 5.361036 5.284903 4.931625 5.474770 21 C 8.350022 6.404390 6.529783 6.143828 6.764961 22 C 9.225819 7.485377 7.597305 7.341604 7.878999 23 C 9.222003 7.678033 7.633459 7.540950 7.927152 24 C 8.330969 6.832306 6.601564 6.595640 6.864908 25 C 7.356182 5.632201 5.345049 5.233725 5.555868 26 C 3.298952 2.513350 1.523503 2.534425 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660627 29 C 4.694481 5.077069 4.349244 5.121834 5.100189 30 C 4.385026 4.390929 3.847890 4.419905 4.641345 31 C 3.694940 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613452 33 H 1.081274 2.862498 3.565366 4.867866 5.896552 34 H 4.319623 2.641009 1.922198 2.495931 3.092939 35 H 4.923268 2.742591 2.168247 1.093959 2.155181 36 H 8.120538 5.739802 5.874169 4.948421 5.670960 37 H 8.597257 6.555446 6.819586 6.309410 7.043494 38 H 10.066319 8.347861 8.559961 8.273910 8.859051 39 H 8.576098 7.290328 6.944121 7.072395 7.207133 40 H 6.800586 5.141316 4.625556 4.606926 4.781899 41 H 3.958456 3.814230 2.720999 3.861319 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065532 43 H 5.046042 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725875 4.169096 46 H 6.037637 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303393 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528821 7.910997 11.881651 8.759517 29 C 6.573415 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207752 7.960499 12.739925 9.094976 31 C 4.524245 6.845503 6.606869 11.496180 7.764935 32 H 6.725870 7.877737 6.987807 8.814014 7.070918 33 H 5.727961 7.630194 7.210909 11.262550 8.065110 34 H 2.456058 4.205522 3.190600 7.111634 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783467 6.917245 42 H 7.638274 10.049647 9.629614 13.945279 10.622946 43 H 6.510041 8.764529 8.659180 13.630705 9.868273 44 H 3.390476 5.145678 5.013292 9.889705 6.133422 45 H 2.544598 3.911645 3.527755 8.134149 4.477008 46 H 2.764362 4.799052 4.188163 8.566962 5.082367 47 H 2.690591 4.481888 4.391375 9.420235 5.574247 48 H 3.434104 5.704711 5.401272 10.236036 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038589 9.082112 9.040807 7.933342 6.720663 27 C 8.709879 9.620519 9.380325 8.159985 7.072489 28 C 10.092771 11.004222 10.740711 9.499055 8.435246 29 C 10.848340 11.859502 11.722822 10.536153 9.391064 30 C 10.325761 11.436390 11.462144 10.369949 9.136591 31 C 8.970653 10.104605 10.190681 9.150121 7.885585 32 H 7.840334 8.285842 8.018317 7.258235 6.753797 33 H 9.088060 10.046844 10.095854 9.184281 8.130660 34 H 5.124153 6.015095 5.859974 4.742202 3.554228 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282828 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061303 8.689755 7.417621 6.431415 42 H 11.926114 12.926453 12.761291 11.554261 10.430797 43 H 11.052174 12.215057 12.324293 11.278359 10.012408 44 H 7.098538 8.256929 8.569986 7.791053 6.554322 45 H 5.418162 6.521662 6.823486 6.103212 4.910206 46 H 6.438659 7.423643 7.301232 6.143041 4.914271 47 H 6.771798 7.924897 8.077501 7.111218 5.801500 48 H 7.828306 8.929708 8.929456 7.816206 6.535073 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645090 6.483807 7.257113 7.265009 33 H 3.118536 3.594328 4.004609 4.031078 3.601439 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295123 8.312987 9.599296 10.021855 9.202083 37 H 8.338110 9.150164 10.519368 11.160724 10.513819 38 H 10.060615 10.644250 12.029917 12.855611 12.386472 39 H 8.159305 8.201751 9.487588 10.617650 10.592967 40 H 5.900367 6.136344 7.477017 8.482194 8.319617 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711454 6.130628 5.424678 46 H 3.320381 3.653674 4.738866 5.444913 5.226994 47 H 4.006636 4.726723 5.642015 5.964144 5.410571 48 H 2.663787 3.188630 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937926 4.899524 0.000000 35 H 2.823113 7.116705 4.801453 3.496261 0.000000 36 H 7.842282 8.677251 8.558987 5.246693 5.201356 37 H 9.136140 8.297824 9.273449 5.652402 6.812377 38 H 11.039069 9.039939 10.892913 7.038704 8.940024 39 H 9.449551 7.313999 9.450732 5.027445 8.081439 40 H 7.127324 6.394737 7.532593 2.767155 5.623243 41 H 3.368335 5.285884 4.134765 3.165038 4.518034 42 H 3.389609 8.044753 4.798041 6.928784 6.055451 43 H 2.134963 8.059001 4.132734 6.554556 4.565495 44 H 2.791909 5.150434 2.706495 3.631944 2.574910 45 H 4.098063 4.579261 3.799995 2.544910 3.017906 46 H 4.248065 7.374732 6.209550 2.666750 3.061480 47 H 4.429976 8.567317 6.828812 3.905821 2.517677 48 H 3.069206 7.874695 5.717749 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310181 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757451 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816690 10.106688 7.357375 5.450549 42 H 11.084966 12.244070 13.927727 11.594699 9.501906 43 H 9.709098 11.156527 13.133655 11.554043 9.237553 44 H 6.037510 7.109287 9.066267 8.305769 6.107577 45 H 4.817789 5.517064 7.341616 6.676309 4.594749 46 H 5.810677 6.875702 8.450143 6.369285 4.032610 47 H 5.372563 6.960253 8.855922 7.529301 5.142395 48 H 6.701212 8.108447 9.920197 8.081947 5.695495 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492824 6.401570 6.062549 4.763049 4.394181 47 H 4.895080 6.879768 5.990998 4.921320 4.816774 48 H 3.550837 5.138577 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434974508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000018 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2248 834. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2614 2494. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000275 -0.000001176 -0.000000814 2 9 -0.000000133 -0.000000269 -0.000000209 3 9 0.000000971 0.000001390 0.000000640 4 8 0.000000231 0.000000395 0.000000253 5 7 -0.000000509 -0.000000035 0.000000864 6 7 -0.000001112 0.000000771 0.000000514 7 7 -0.000000701 0.000000991 0.000001177 8 7 0.000000023 -0.000000361 -0.000000312 9 7 -0.000000346 0.000000108 0.000000161 10 6 -0.000000965 0.000000559 0.000001147 11 6 -0.000001157 0.000000403 0.000000779 12 6 -0.000000314 0.000000135 0.000000183 13 6 0.000000071 -0.000000111 0.000000043 14 6 0.000000358 -0.000000277 -0.000000477 15 6 0.000000827 -0.000000249 -0.000000593 16 6 0.000000314 -0.000000683 -0.000000373 17 6 -0.000000217 -0.000001124 -0.000000708 18 6 -0.000000033 -0.000000647 -0.000000720 19 6 0.000000034 -0.000000059 0.000000191 20 6 -0.000000190 -0.000000509 -0.000000336 21 6 -0.000000446 -0.000000812 -0.000000380 22 6 -0.000000642 -0.000000573 -0.000000264 23 6 -0.000000226 -0.000000225 -0.000000044 24 6 0.000000151 0.000000091 -0.000000065 25 6 0.000000103 -0.000000006 -0.000000209 26 6 0.000000312 0.000000289 0.000000078 27 6 0.000000588 0.000000728 0.000000315 28 6 0.000000815 0.000000974 0.000000277 29 6 0.000000673 0.000000729 0.000000318 30 6 0.000000388 0.000000323 0.000000062 31 6 0.000000267 0.000000092 -0.000000165 32 1 -0.000001115 0.000001006 0.000001309 33 1 -0.000000754 0.000000512 0.000000617 34 1 0.000000198 0.000000220 0.000000010 35 1 0.000000186 -0.000000554 -0.000000527 36 1 -0.000000413 -0.000001384 -0.000000934 37 1 -0.000000651 -0.000001161 -0.000000561 38 1 -0.000000707 -0.000000867 -0.000000297 39 1 0.000000371 0.000000427 0.000000169 40 1 0.000000398 0.000000135 -0.000000031 41 1 0.000000650 0.000000908 0.000000419 42 1 0.000000820 0.000000931 0.000000351 43 1 0.000000310 0.000000140 -0.000000035 44 1 -0.000000645 -0.000000311 0.000000081 45 1 -0.000000648 -0.000000295 0.000000007 46 1 0.000001052 0.000000023 -0.000000461 47 1 0.000001046 -0.000000510 -0.000000886 48 1 0.000001042 -0.000000080 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 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 0.000000331 RMS 0.000000068 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= 1.96D-11 DEPred=-1.51D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-9.64922254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.159045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961305 7.972117 6.683882 2 9 0 -2.022712 10.800308 2.799963 3 9 0 2.363336 9.401643 -0.057890 4 8 0 1.083658 8.433638 4.451394 5 7 0 1.115825 11.188018 5.100699 6 7 0 2.092496 10.915177 5.989045 7 7 0 2.736870 12.567135 4.584382 8 7 0 -0.483748 7.382309 6.488689 9 7 0 3.757630 4.217091 11.984192 10 6 0 3.038598 11.766947 5.638125 11 6 0 1.518659 12.169489 4.271776 12 6 0 -0.113276 10.433301 5.104928 13 6 0 -0.057450 9.194438 4.170706 14 6 0 -1.348443 8.333705 4.370291 15 6 0 -1.349814 7.107183 3.450946 16 6 0 -1.467945 7.888975 5.800951 17 6 0 -2.181514 7.280174 8.044540 18 6 0 -0.860949 7.037297 7.767576 19 6 0 2.977511 4.699725 11.271017 20 6 0 0.126031 6.446919 8.681544 21 6 0 -0.110953 6.377327 10.061333 22 6 0 0.818075 5.803849 10.912868 23 6 0 2.015380 5.291691 10.394975 24 6 0 2.267429 5.364888 9.019377 25 6 0 1.329244 5.937680 8.175665 26 6 0 0.054288 9.652224 2.721909 27 6 0 1.172031 9.309941 1.960950 28 6 0 1.278431 9.746364 0.649437 29 6 0 0.303687 10.525237 0.045844 30 6 0 -0.815982 10.874538 0.793109 31 6 0 -0.919923 10.436976 2.102816 32 1 0 3.980003 11.816070 6.168310 33 1 0 0.898835 12.558077 3.475554 34 1 0 0.937428 8.020062 5.322182 35 1 0 -2.212726 8.960757 4.132454 36 1 0 -2.731562 7.071889 8.950865 37 1 0 -1.022507 6.791898 10.479751 38 1 0 0.628916 5.756593 11.979912 39 1 0 3.195505 4.970245 8.619796 40 1 0 1.519473 5.989464 7.109495 41 1 0 1.954060 8.706402 2.404501 42 1 0 0.422928 10.848254 -0.982155 43 1 0 -1.610938 11.481384 0.373718 44 1 0 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6.318398 9.529200 4.990243 5.899990 18 C 2.541609 6.339332 8.787722 4.090028 5.314918 19 C 8.186568 11.574891 12.281261 8.002252 9.145307 20 C 3.981021 7.626407 9.492820 4.770563 6.023301 21 C 4.698408 8.714647 10.847454 6.093187 7.018234 22 C 6.072019 9.942529 11.648582 6.981187 7.928381 23 C 6.761974 10.214463 11.237222 6.787200 7.975288 24 C 6.292204 9.307535 9.934855 5.628944 7.112739 25 C 4.977264 7.986171 8.992208 4.490024 6.088268 26 C 5.254883 2.374472 3.622399 2.352801 3.023932 27 C 6.417190 3.623743 2.345918 2.641596 3.659011 28 C 7.585370 4.078370 1.340210 4.026917 4.681724 29 C 7.825736 3.615655 2.348484 4.938827 5.162404 30 C 6.908521 2.342898 3.605784 4.790582 4.731330 31 C 5.588286 1.354314 4.064524 3.680152 3.700762 32 H 7.951324 6.957738 6.870854 4.772573 3.120538 33 H 6.798902 3.475861 4.959139 4.242336 2.136643 34 H 4.129969 4.780563 5.734732 0.975039 3.180695 35 H 2.836823 2.279382 6.220427 3.353466 4.120369 36 H 2.449980 7.227528 10.608647 6.054379 6.824124 37 H 4.422722 8.720487 11.371744 6.593355 7.268599 38 H 6.770980 10.804706 12.696585 8.003246 8.778441 39 H 7.117957 9.751404 9.779162 5.816405 7.441089 40 H 4.918275 7.366366 7.982886 3.637227 5.587768 41 H 6.558436 4.511712 2.591184 2.240931 3.759061 42 H 8.859646 4.504206 2.590779 5.982507 6.131612 43 H 7.345516 2.553446 4.506269 5.759952 5.464948 44 H 4.159740 2.309262 6.124343 3.357273 2.074355 45 H 3.480466 3.831550 6.766403 2.732969 2.038049 46 H 4.210501 4.649884 5.477943 2.605015 5.157839 47 H 3.467457 4.391938 6.575048 3.931240 5.952274 48 H 4.608094 3.475535 4.880065 3.343442 5.256164 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400890 6.393840 0.000000 9 N 9.142145 11.203677 7.629446 0.000000 10 C 1.320518 1.357098 5.688184 9.888878 0.000000 11 C 2.202635 1.319046 5.642821 11.301990 2.083066 12 C 2.424726 3.598270 3.370548 10.047360 3.463700 13 C 3.299934 4.399367 2.972977 10.018951 4.284464 14 C 4.596132 5.887066 2.477996 10.049377 5.713203 15 C 5.726452 6.913518 3.170749 10.356394 6.764267 16 C 4.676539 6.406691 1.303202 8.889422 5.947614 17 C 5.975405 8.007194 2.305105 7.757368 7.291881 18 C 5.188831 7.325035 1.377267 6.860370 6.489270 19 C 8.204530 10.327882 6.484384 1.161955 9.037634 20 C 5.575111 7.814106 2.460772 5.391486 6.785878 21 C 6.483117 8.741900 3.729979 4.830108 7.650650 22 C 7.210676 9.459046 4.874385 3.508065 8.265118 23 C 7.144351 9.338930 5.086786 2.591488 8.099601 24 C 6.326075 8.471241 4.247745 3.511163 7.281067 25 C 5.489930 7.669967 2.867016 4.833463 6.583415 26 C 4.052593 4.377414 4.430647 11.359810 4.677870 27 C 4.432786 4.465471 5.192090 11.536370 4.800268 28 C 5.526322 5.056439 6.541475 12.852857 5.662857 29 C 6.218804 5.539680 7.211678 13.937237 6.347849 30 C 5.954716 5.464558 6.689221 13.801444 6.255267 31 C 4.940255 4.905902 5.362567 12.578079 5.471482 32 H 2.099149 2.149025 6.299679 9.571751 1.081551 33 H 3.231344 2.146615 6.146470 12.253231 3.143435 34 H 3.187566 4.945525 1.946076 8.173035 4.307422 35 H 5.079530 6.140741 3.321552 10.945196 6.141511 36 H 6.842132 8.897620 3.348333 7.711068 8.143253 37 H 6.846248 9.068718 4.070309 5.634065 8.042701 38 H 8.040121 10.272333 5.833910 3.486966 9.063619 39 H 6.593913 8.614386 4.888412 3.493191 7.423620 40 H 5.083937 7.150106 2.517600 5.649188 6.152397 41 H 4.212696 4.502215 4.937279 10.732067 4.582520 42 H 7.168652 6.268590 8.285430 14.940506 7.177314 43 H 6.750401 6.149145 7.447539 14.710356 7.029489 44 H 3.252658 3.966350 4.092031 10.983473 4.115276 45 H 2.499604 4.181590 2.757093 9.226316 3.733249 46 H 5.616738 6.922432 2.988384 9.630117 6.632274 47 H 6.621221 7.907314 3.466608 10.528620 7.723570 48 H 6.082940 6.931985 4.178305 11.320483 6.979505 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368273 1.552633 0.000000 14 C 4.789908 2.544334 1.564404 0.000000 15 C 5.876124 3.915066 2.558299 1.532824 0.000000 16 C 5.438840 2.965328 2.520205 1.502949 2.479450 17 C 7.199335 4.781332 4.814836 3.912038 4.671483 18 C 6.650004 4.379675 4.270404 3.668770 4.344786 19 C 10.339971 8.969253 8.934644 8.918504 9.256085 20 C 7.357531 5.361034 5.284902 4.931627 5.474781 21 C 8.350075 6.404442 6.529814 6.143839 6.764959 22 C 9.225849 7.485412 7.597328 7.341613 7.879003 23 C 9.221952 7.678015 7.633452 7.540953 7.927173 24 C 8.330844 6.832238 6.601525 6.595635 6.864944 25 C 7.356063 5.632130 5.345006 5.233719 5.555903 26 C 3.298953 2.513352 1.523504 2.534425 2.996704 27 C 3.692843 3.577506 2.531400 3.620877 3.664960 28 C 4.364697 4.718064 3.806380 4.768734 4.660622 29 C 4.694489 5.077070 4.349244 5.121834 5.100184 30 C 4.385040 4.390931 3.847891 4.419907 4.641340 31 C 3.694952 3.108596 2.562016 3.122310 3.617981 32 H 3.127292 4.449468 5.211948 6.614536 7.613450 33 H 1.081274 2.862499 3.565358 4.867867 5.896547 34 H 4.319598 2.641003 1.922197 2.495932 3.092951 35 H 4.923272 2.742587 2.168245 1.093959 2.155181 36 H 8.120577 5.739838 5.874182 4.948420 5.670941 37 H 8.597381 6.555550 6.819647 6.309430 7.043481 38 H 10.066392 8.347925 8.559999 8.273923 8.859048 39 H 8.575908 7.290220 6.944057 7.072385 7.207179 40 H 6.800394 5.141191 4.625476 4.606913 4.781953 41 H 3.958443 3.814232 2.720998 3.861315 3.816822 42 H 5.527214 6.124728 5.433033 6.173280 6.065526 43 H 5.046061 5.072063 4.696867 5.094053 5.354544 44 H 2.737171 1.091734 2.187179 2.822344 4.230732 45 H 3.304064 1.091687 2.177098 2.725868 4.169094 46 H 6.037623 4.212890 2.775797 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238384 2.824823 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609418 5.698431 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719890 3.028169 2.501874 3.717027 1.401721 22 C 5.975393 4.405039 3.772714 2.451637 2.423070 23 C 6.323329 5.205048 4.268915 1.429535 2.800006 24 C 5.539160 4.940821 3.761742 2.452864 2.422913 25 C 4.155849 3.760971 2.484480 3.718941 1.401057 26 C 3.860925 6.241461 5.756237 10.303384 6.767302 27 C 4.871778 7.237146 6.558569 10.544724 7.379526 28 C 6.126220 8.528825 7.910998 11.881641 8.759515 29 C 6.573417 8.982527 8.552616 12.926346 9.551940 30 C 5.866611 8.207764 7.960505 12.739916 9.094977 31 C 4.524251 6.845517 6.606876 11.496171 7.764937 32 H 6.725858 7.877746 6.987786 8.813908 7.070872 33 H 5.727969 7.630232 7.210916 11.262497 8.065098 34 H 2.456058 4.205528 3.190602 7.111625 3.797164 35 H 2.118325 4.257905 4.329101 9.800716 5.699420 36 H 3.490890 1.080445 2.213721 6.603316 2.937510 37 H 4.826299 2.740796 2.728042 4.582951 2.161411 38 H 6.864651 5.070204 4.647976 2.671216 3.407151 39 H 6.181637 5.880393 4.631825 2.673888 3.406765 40 H 3.774267 4.029583 2.682803 4.594297 2.149950 41 H 4.890212 7.137726 6.282735 9.783456 6.917241 42 H 7.638276 10.049654 9.629617 13.945269 10.622946 43 H 6.510047 8.764544 8.659187 13.630696 9.868276 44 H 3.390492 5.145721 5.013310 9.889687 6.133428 45 H 2.544601 3.911679 3.527767 8.134130 4.477007 46 H 2.764364 4.799042 4.188171 8.566996 5.082385 47 H 2.690584 4.481857 4.391369 9.420259 5.574252 48 H 3.434103 5.704697 5.401276 10.236062 6.523415 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787006 2.424587 1.400413 0.000000 25 C 2.413131 2.787738 2.411104 1.385688 0.000000 26 C 8.038619 9.082134 9.040800 7.933306 6.720625 27 C 8.709907 9.620541 9.380317 8.159947 7.072450 28 C 10.092798 11.004243 10.740703 9.499018 8.435209 29 C 10.848368 11.859524 11.722815 10.536117 9.391029 30 C 10.325790 11.436413 11.462138 10.369915 9.136558 31 C 8.970684 10.104628 10.190675 9.150088 7.885551 32 H 7.840375 8.285857 8.018227 7.258047 6.753626 33 H 9.088114 10.046877 10.095812 9.184170 8.130556 34 H 5.124181 6.015115 5.859967 4.742162 3.554180 35 H 6.800233 8.070058 8.399887 7.542153 6.167018 36 H 2.929701 4.249389 5.271435 5.282846 4.286901 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265346 9.061323 8.689746 7.417580 6.431372 42 H 11.926141 12.926474 12.761285 11.554226 10.430763 43 H 11.052205 12.215080 12.324287 11.278327 10.012377 44 H 7.098595 8.256969 8.569974 7.790993 6.554262 45 H 5.418220 6.521702 6.823471 6.103144 4.910133 46 H 6.438663 7.423654 7.301264 6.143090 4.914320 47 H 6.771776 7.924885 8.077522 7.111267 5.801549 48 H 7.828309 8.929717 8.929479 7.816241 6.535105 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443705 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654303 5.645110 6.483836 7.257144 7.265035 33 H 3.118528 3.594308 4.004592 4.031073 3.601446 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758101 4.036575 4.993673 5.047803 4.094469 36 H 7.295134 8.312991 9.599300 10.021863 9.202096 37 H 8.338169 9.150219 10.519423 11.160780 10.513878 38 H 10.060654 10.644288 12.029955 12.855649 12.386511 39 H 8.159242 8.201685 9.487523 10.617589 10.592909 40 H 5.900295 6.136269 7.476948 8.482130 8.319557 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971582 4.907408 4.962242 4.031718 45 H 3.458956 4.487683 5.711457 6.130629 5.424677 46 H 3.320370 3.653659 4.738850 5.444896 5.226980 47 H 4.006636 4.726721 5.642014 5.964144 5.410572 48 H 2.663788 3.188634 3.929216 4.240283 3.854503 31 32 33 34 35 31 C 0.000000 32 H 6.514554 0.000000 33 H 3.113094 4.158739 0.000000 34 H 4.433458 4.937902 4.899500 0.000000 35 H 2.823118 7.116700 4.801462 3.496260 0.000000 36 H 7.842297 8.677268 8.559034 5.246700 5.201355 37 H 9.136200 8.297948 9.273572 5.652455 6.812397 38 H 11.039109 9.040009 10.892986 7.038739 8.940034 39 H 9.449493 7.313723 9.450561 5.027380 8.081423 40 H 7.127261 6.394481 7.532423 2.767055 5.623226 41 H 3.368335 5.285900 4.134738 3.165038 4.518033 42 H 3.389608 8.044788 4.798037 6.928784 6.055456 43 H 2.134963 8.059028 4.132749 6.554557 4.565501 44 H 2.791907 5.150434 2.706504 3.631942 2.574911 45 H 4.098061 4.579259 3.799999 2.544907 3.017892 46 H 4.248054 7.374725 6.209532 2.666764 3.061480 47 H 4.429978 8.567311 6.828813 3.905828 2.517680 48 H 3.069201 7.874706 5.717745 3.760585 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310142 0.000000 38 H 4.711470 2.459582 0.000000 39 H 6.297352 4.956761 4.300709 0.000000 40 H 4.757477 4.296998 4.956640 2.475662 0.000000 41 H 8.214716 8.816742 10.106725 7.357305 5.450467 42 H 11.084973 12.244125 13.927765 11.594638 9.501845 43 H 9.709113 11.156586 13.133694 11.553987 9.237497 44 H 6.037558 7.109397 9.066335 8.305671 6.107470 45 H 4.817827 5.517177 7.341685 6.676204 4.594622 46 H 5.810663 6.875694 8.450146 6.369348 4.032684 47 H 5.372527 6.960205 8.855894 7.529373 5.142481 48 H 6.701193 8.108440 9.920200 8.081993 5.695543 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961567 4.511424 0.000000 45 H 4.563517 7.189302 6.073255 1.774091 0.000000 46 H 3.492809 6.401553 6.062536 4.763051 4.394183 47 H 4.895076 6.879768 5.991001 4.921325 4.816769 48 H 3.550844 5.138573 4.553019 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312741 0.0724253 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436881405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000030 -0.000022 0.000029 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2436 619. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 0.000000016 -0.000001090 -0.000000927 2 9 0.000000063 -0.000000428 -0.000000273 3 9 0.000001140 0.000001362 0.000000515 4 8 0.000000250 0.000000271 0.000000041 5 7 -0.000000772 0.000000760 0.000000194 6 7 -0.000000496 -0.000000009 0.000000910 7 7 -0.000001341 0.000000739 0.000000927 8 7 0.000000100 -0.000000447 -0.000000245 9 7 -0.000000134 0.000000164 0.000000182 10 6 -0.000001212 0.000000953 0.000001194 11 6 -0.000000487 0.000000615 0.000000860 12 6 -0.000000738 -0.000000411 0.000000187 13 6 0.000000239 0.000000443 -0.000000059 14 6 0.000000179 -0.000000536 -0.000000363 15 6 0.000001065 -0.000000148 -0.000000568 16 6 -0.000000026 -0.000000453 -0.000000714 17 6 -0.000000236 -0.000001133 -0.000000777 18 6 -0.000000085 -0.000000680 -0.000000378 19 6 -0.000000289 -0.000000249 0.000000254 20 6 -0.000000089 -0.000000544 -0.000000220 21 6 -0.000000442 -0.000000690 -0.000000612 22 6 -0.000000361 -0.000000640 -0.000000229 23 6 -0.000000312 -0.000000016 -0.000000195 24 6 0.000000065 0.000000102 -0.000000129 25 6 0.000000077 -0.000000181 -0.000000025 26 6 0.000000294 0.000000315 0.000000159 27 6 0.000000597 0.000000759 0.000000265 28 6 0.000000665 0.000000907 0.000000645 29 6 0.000000661 0.000000809 0.000000185 30 6 0.000000414 0.000000298 0.000000034 31 6 0.000000141 0.000000093 0.000000234 32 1 -0.000001160 0.000000993 0.000001310 33 1 -0.000000694 0.000000355 0.000000798 34 1 0.000000171 0.000000192 0.000000123 35 1 0.000000132 -0.000000603 -0.000000562 36 1 -0.000000320 -0.000001466 -0.000000901 37 1 -0.000000667 -0.000001042 -0.000000559 38 1 -0.000000674 -0.000000806 -0.000000290 39 1 0.000000311 0.000000362 0.000000199 40 1 0.000000335 0.000000118 -0.000000126 41 1 0.000000675 0.000000923 0.000000376 42 1 0.000000809 0.000000930 0.000000340 43 1 0.000000304 0.000000130 -0.000000045 44 1 -0.000000568 -0.000000262 0.000000002 45 1 -0.000000623 -0.000000207 0.000000188 46 1 0.000000973 0.000000020 -0.000000494 47 1 0.000000992 -0.000000513 -0.000000889 48 1 0.000001058 -0.000000058 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001466 RMS 0.000000596 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 0.000000086 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= 1.96D-11 DEPred=-5.16D-11 R=-3.79D-01 Trust test=-3.79D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.59660885D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43506 0.56494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 -0.00000 0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.874268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972134 6.683886 2 9 0 -2.022715 10.800293 2.799960 3 9 0 2.363351 9.401663 -0.057881 4 8 0 1.083666 8.433644 4.451398 5 7 0 1.115811 11.188029 5.100698 6 7 0 2.092490 10.915194 5.989036 7 7 0 2.736835 12.567170 4.584380 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757615 4.217056 11.984187 10 6 0 3.038579 11.766980 5.638117 11 6 0 1.518628 12.169510 4.271778 12 6 0 -0.113282 10.433299 5.104930 13 6 0 -0.057446 9.194438 4.170707 14 6 0 -1.348435 8.333696 4.370287 15 6 0 -1.349792 7.107173 3.450946 16 6 0 -1.467939 7.888970 5.800949 17 6 0 -2.181504 7.280191 8.044545 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977498 4.699696 11.271015 20 6 0 0.126033 6.446915 8.681544 21 6 0 -0.110926 6.377377 10.061339 22 6 0 0.818097 5.803892 10.912874 23 6 0 2.015372 5.291671 10.394973 24 6 0 2.267396 5.364814 9.019367 25 6 0 1.329217 5.937615 8.175656 26 6 0 0.054294 9.652225 2.721912 27 6 0 1.172041 9.309951 1.960955 28 6 0 1.278442 9.746376 0.649444 29 6 0 0.303693 10.525241 0.045848 30 6 0 -0.815980 10.874533 0.793110 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979986 11.816111 6.168297 33 1 0 0.898794 12.558094 3.475561 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960741 4.132445 36 1 0 -2.731551 7.071914 8.950873 37 1 0 -1.022456 6.792000 10.479761 38 1 0 0.628959 5.756677 11.979924 39 1 0 3.195450 4.970123 8.619781 40 1 0 1.519425 5.989359 7.109481 41 1 0 1.954073 8.706417 2.404508 42 1 0 0.422935 10.848260 -0.982151 43 1 0 -1.610940 11.481373 0.373717 44 1 0 -0.936742 11.089840 4.817265 45 1 0 -0.268733 10.108207 6.135431 46 1 0 -0.459641 6.501017 3.633318 47 1 0 -2.235861 6.493283 3.632627 48 1 0 -1.352903 7.413218 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895334 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786257 0.000000 5 N 5.428743 3.910764 5.599856 2.830064 0.000000 6 N 5.889410 5.207525 6.239339 3.088714 1.348142 7 N 7.615179 5.381387 5.631209 4.453840 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355304 9 N 9.345456 12.692567 13.184670 9.037286 10.146725 10 C 7.175859 5.882713 6.204437 4.042415 2.078711 11 C 6.595903 4.072115 5.207733 3.765389 1.346356 12 C 4.081863 3.015544 5.818299 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840993 15 C 3.714431 3.809954 5.600356 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714133 6.318386 9.529200 4.990240 5.899976 18 C 2.541609 6.339326 8.787723 4.090027 5.314919 19 C 8.186566 11.574895 12.281268 8.002259 9.145336 20 C 3.981020 7.626405 9.492822 4.770565 6.023311 21 C 4.698408 8.714629 10.847441 6.093170 7.018206 22 C 6.072019 9.942516 11.648572 6.981175 7.928365 23 C 6.761972 10.214465 11.237227 6.787205 7.975312 24 C 6.292201 9.307552 9.934878 5.628968 7.112802 25 C 4.977261 7.986188 8.992230 4.490050 6.088330 26 C 5.254875 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162396 30 C 6.908512 2.342898 3.605784 4.790582 4.731322 31 C 5.588275 1.354314 4.064524 3.680152 3.700755 32 H 7.951312 6.957730 6.870834 4.772578 3.120538 33 H 6.798872 3.475848 4.959153 4.242349 2.136643 34 H 4.129965 4.780562 5.734732 0.975039 3.180705 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227516 10.608647 6.054375 6.824107 37 H 4.422723 8.720452 11.371716 6.593323 7.268534 38 H 6.770981 10.804683 12.696566 8.003225 8.778403 39 H 7.117953 9.751433 9.779200 5.816445 7.441183 40 H 4.918269 7.366398 7.982926 3.637282 5.587870 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859640 4.504206 2.590779 5.982507 6.131604 43 H 7.345505 2.553446 4.506269 5.759951 5.464940 44 H 4.159709 2.309262 6.124345 3.357273 2.074354 45 H 3.480445 3.831553 6.766401 2.732968 2.038050 46 H 4.210513 4.649888 5.477954 2.605013 5.157842 47 H 3.467482 4.391936 6.575050 3.931239 5.952275 48 H 4.608109 3.475539 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400908 6.393857 0.000000 9 N 9.142185 11.203729 7.629445 0.000000 10 C 1.320518 1.357098 5.688203 9.888932 0.000000 11 C 2.202635 1.319046 5.642834 11.302029 2.083065 12 C 2.424726 3.598270 3.370553 10.047373 3.463700 13 C 3.299932 4.399370 2.972980 10.018957 4.284464 14 C 4.596134 5.887068 2.477995 10.049376 5.713206 15 C 5.726451 6.913521 3.170741 10.356379 6.764268 16 C 4.676544 6.406693 1.303203 8.889421 5.947619 17 C 5.975399 8.007181 2.305106 7.757366 7.291874 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204570 10.327931 6.484383 1.161955 9.037686 20 C 5.575129 7.814125 2.460772 5.391485 6.785901 21 C 6.483092 8.741874 3.729975 4.830108 7.650627 22 C 7.210664 9.459034 4.874382 3.508066 8.265109 23 C 7.144385 9.338971 5.086785 2.591488 8.099645 24 C 6.326154 8.471329 4.247748 3.511162 7.281161 25 C 5.490008 7.670049 2.867020 4.833462 6.583503 26 C 4.052584 4.377410 4.430648 11.359816 4.677862 27 C 4.432772 4.465469 5.192092 11.536376 4.800258 28 C 5.526306 5.056433 6.541477 12.852864 5.662842 29 C 6.218790 5.539668 7.211679 13.937243 6.347833 30 C 5.954704 5.464544 6.689221 13.801450 6.255252 31 C 4.940246 4.905892 5.362567 12.578084 5.471471 32 H 2.099149 2.149025 6.299701 9.571817 1.081551 33 H 3.231344 2.146615 6.146479 12.253265 3.143435 34 H 3.187575 4.945542 1.946078 8.173040 4.307436 35 H 5.079534 6.140740 3.321553 10.945197 6.141513 36 H 6.842123 8.897603 3.348333 7.711063 8.143242 37 H 6.846184 9.068648 4.070300 5.634067 8.042633 38 H 8.040084 10.272294 5.833905 3.486967 9.063582 39 H 6.594029 8.614518 4.888418 3.493189 7.423759 40 H 5.084059 7.150232 2.517609 5.649188 6.152531 41 H 4.212683 4.502219 4.937282 10.732073 4.582513 42 H 7.168636 6.268577 8.285431 14.940512 7.177297 43 H 6.750390 6.149129 7.447539 14.710361 7.029474 44 H 3.252659 3.966347 4.092031 10.983484 4.115275 45 H 2.499606 4.181590 2.757100 9.226327 3.733250 46 H 5.616737 6.922441 2.988372 9.630097 6.632279 47 H 6.621222 7.907316 3.466603 10.528605 7.723573 48 H 6.082933 6.931982 4.178297 11.320467 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199319 4.781314 4.814830 3.912039 4.671491 18 C 6.650005 4.379669 4.270401 3.668769 4.344784 19 C 10.340007 8.969266 8.934650 8.918503 9.256072 20 C 7.357544 5.361035 5.284903 4.931626 5.474775 21 C 8.350046 6.404413 6.529796 6.143833 6.764960 22 C 9.225833 7.485392 7.597315 7.341608 7.879001 23 C 9.221981 7.678025 7.633456 7.540952 7.927162 24 C 8.330915 6.832276 6.601547 6.595638 6.864924 25 C 7.356131 5.632170 5.345030 5.233723 5.555883 26 C 3.298952 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660625 29 C 4.694484 5.077069 4.349244 5.121834 5.100187 30 C 4.385031 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613451 33 H 1.081274 2.862498 3.565362 4.867866 5.896550 34 H 4.319612 2.641006 1.922197 2.495931 3.092944 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120556 5.739818 5.874175 4.948420 5.670952 37 H 8.597312 6.555492 6.819613 6.309418 7.043488 38 H 10.066352 8.347889 8.559978 8.273916 8.859050 39 H 8.576015 7.290280 6.944093 7.072391 7.207154 40 H 6.800502 5.141261 4.625521 4.606921 4.781923 41 H 3.958450 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065529 43 H 5.046049 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717028 1.401720 22 C 5.975390 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268914 1.429535 2.800005 24 C 5.539161 4.940816 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718941 1.401057 26 C 3.860924 6.241455 5.756234 10.303390 6.767302 27 C 4.871779 7.237144 6.558569 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881648 8.759516 29 C 6.573416 8.982523 8.552615 12.926353 9.551940 30 C 5.866608 8.207757 7.960501 12.739921 9.094976 31 C 4.524248 6.845509 6.606872 11.496176 7.764936 32 H 6.725866 7.877743 6.987800 8.813971 7.070900 33 H 5.727964 7.630211 7.210912 11.262528 8.065105 34 H 2.456058 4.205525 3.190601 7.111631 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826291 2.740803 2.728040 4.582952 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682801 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783464 6.917244 42 H 7.638275 10.049650 9.629616 13.945276 10.622946 43 H 6.510043 8.764535 8.659183 13.630701 9.868274 44 H 3.390483 5.145697 5.013300 9.889697 6.133424 45 H 2.544600 3.911661 3.527760 8.134140 4.477007 46 H 2.764363 4.799047 4.188166 8.566978 5.082375 47 H 2.690588 4.481874 4.391373 9.420246 5.574250 48 H 3.434104 5.704705 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038602 9.082122 9.040804 7.933326 6.720646 27 C 8.709892 9.620529 9.380322 8.159969 7.072472 28 C 10.092783 11.004231 10.740708 9.499039 8.435230 29 C 10.848353 11.859512 11.722820 10.536138 9.391049 30 C 10.325774 11.436400 11.462142 10.369934 9.136576 31 C 8.970667 10.104615 10.190678 9.150107 7.885570 32 H 7.840355 8.285852 8.018280 7.258154 6.753724 33 H 9.088084 10.046860 10.095836 9.184233 8.130615 34 H 5.124166 6.015104 5.859971 4.742184 3.554207 35 H 6.800228 8.070055 8.399888 7.542159 6.167023 36 H 2.929708 4.249391 5.271429 5.282835 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265332 9.061313 8.689752 7.417604 6.431397 42 H 11.926126 12.926462 12.761289 11.554246 10.430782 43 H 11.052187 12.215067 12.324290 11.278345 10.012394 44 H 7.098563 8.256946 8.569981 7.791026 6.554295 45 H 5.418188 6.521679 6.823479 6.103182 4.910174 46 H 6.438661 7.423647 7.301246 6.143063 4.914293 47 H 6.771789 7.924892 8.077511 7.111240 5.801522 48 H 7.828307 8.929712 8.929466 7.816222 6.535087 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645097 6.483818 7.257125 7.265019 33 H 3.118532 3.594319 4.004602 4.031076 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202088 37 H 8.338136 9.150188 10.519392 11.160749 10.513845 38 H 10.060633 10.644267 12.029934 12.855628 12.386489 39 H 8.159278 8.201723 9.487560 10.617624 10.592942 40 H 5.900336 6.136312 7.476987 8.482166 8.319591 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320377 3.653668 4.738859 5.444906 5.226988 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937916 4.899514 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842288 8.677261 8.559008 5.246696 5.201355 37 H 9.136166 8.297882 9.273503 5.652426 6.812385 38 H 11.039087 9.039974 10.892946 7.038720 8.940028 39 H 9.449526 7.313879 9.450658 5.027416 8.081432 40 H 7.127296 6.394625 7.532519 2.767111 5.623235 41 H 3.368335 5.285890 4.134754 3.165038 4.518034 42 H 3.389608 8.044766 4.798039 6.928784 6.055453 43 H 2.134963 8.059011 4.132739 6.554556 4.565497 44 H 2.791908 5.150434 2.706498 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017900 46 H 4.248061 7.374729 6.209542 2.666756 3.061480 47 H 4.429976 8.567314 6.828812 3.905824 2.517678 48 H 3.069203 7.874698 5.717747 3.760575 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310164 0.000000 38 H 4.711478 2.459584 0.000000 39 H 6.297339 4.956762 4.300709 0.000000 40 H 4.757462 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816713 10.106705 7.357345 5.450513 42 H 11.084969 12.244094 13.927744 11.594673 9.501880 43 H 9.709104 11.156553 13.133672 11.554018 9.237528 44 H 6.037531 7.109335 9.066296 8.305725 6.107529 45 H 4.817807 5.517114 7.341646 6.676262 4.594692 46 H 5.810670 6.875698 8.450144 6.369313 4.032642 47 H 5.372547 6.960232 8.855910 7.529333 5.142434 48 H 6.701204 8.108444 9.920198 8.081967 5.695516 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401563 6.062543 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816772 48 H 3.550839 5.138575 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435748539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000017 0.000012 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2623 2506. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000100 -0.000001179 -0.000000807 2 9 -0.000000094 -0.000000318 -0.000000215 3 9 0.000001015 0.000001384 0.000000609 4 8 0.000000267 0.000000356 0.000000154 5 7 -0.000000752 0.000000116 0.000000656 6 7 -0.000000881 0.000000515 0.000000675 7 7 -0.000000833 0.000000774 0.000001254 8 7 0.000000137 -0.000000354 -0.000000459 9 7 -0.000000298 0.000000148 0.000000148 10 6 -0.000001008 0.000000877 0.000000994 11 6 -0.000000815 0.000000543 0.000000840 12 6 -0.000000426 -0.000000059 0.000000159 13 6 0.000000094 0.000000048 0.000000016 14 6 0.000000302 -0.000000357 -0.000000427 15 6 0.000000888 -0.000000203 -0.000000574 16 6 0.000000145 -0.000000605 -0.000000491 17 6 -0.000000393 -0.000001088 -0.000000741 18 6 -0.000000140 -0.000000643 -0.000000563 19 6 -0.000000230 -0.000000035 0.000000066 20 6 -0.000000137 -0.000000536 -0.000000228 21 6 -0.000000440 -0.000000801 -0.000000316 22 6 -0.000000413 -0.000000658 -0.000000311 23 6 -0.000000202 -0.000000190 -0.000000010 24 6 0.000000151 0.000000058 0.000000113 25 6 0.000000200 -0.000000100 -0.000000196 26 6 0.000000288 0.000000305 0.000000127 27 6 0.000000610 0.000000734 0.000000282 28 6 0.000000769 0.000000962 0.000000374 29 6 0.000000665 0.000000753 0.000000286 30 6 0.000000412 0.000000310 0.000000041 31 6 0.000000239 0.000000103 -0.000000060 32 1 -0.000001188 0.000000982 0.000001296 33 1 -0.000000792 0.000000476 0.000000625 34 1 0.000000185 0.000000202 0.000000075 35 1 0.000000173 -0.000000575 -0.000000537 36 1 -0.000000361 -0.000001411 -0.000000932 37 1 -0.000000659 -0.000001115 -0.000000579 38 1 -0.000000705 -0.000000834 -0.000000345 39 1 0.000000322 0.000000420 0.000000163 40 1 0.000000368 0.000000139 -0.000000114 41 1 0.000000669 0.000000905 0.000000414 42 1 0.000000816 0.000000928 0.000000355 43 1 0.000000308 0.000000135 -0.000000036 44 1 -0.000000635 -0.000000275 0.000000043 45 1 -0.000000644 -0.000000276 0.000000097 46 1 0.000001037 0.000000014 -0.000000471 47 1 0.000001036 -0.000000507 -0.000000890 48 1 0.000001050 -0.000000072 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 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 0.000000153 RMS 0.000000030 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -7.28D-12 DEPred=-5.87D-11 R= 1.24D-01 Trust test= 1.24D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.01292733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-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 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 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1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91142 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13898 0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05241 -0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 -0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00000 -0.00000 3.11795 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 0.00000 0.00000 -0.00000 -0.00000 -3.11005 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10636 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 0.00000 0.00000 -0.00000 -0.00000 -1.58682 D15 2.55026 0.00000 0.00000 -0.00000 -0.00000 2.55026 D16 0.50798 -0.00000 0.00000 -0.00000 -0.00000 0.50798 D17 1.50694 -0.00000 0.00000 -0.00000 -0.00000 1.50694 D18 -0.63916 0.00000 0.00000 -0.00000 -0.00000 -0.63916 D19 -2.68144 -0.00000 0.00000 -0.00000 -0.00000 -2.68144 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12470 0.00000 0.00000 0.00000 0.00000 -3.12470 D28 0.01282 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89635 -0.00000 0.00000 -0.00000 -0.00000 0.89635 D31 3.01551 -0.00000 0.00000 -0.00000 -0.00000 3.01551 D32 -1.15456 -0.00000 0.00000 -0.00000 -0.00000 -1.15456 D33 3.02986 -0.00000 0.00000 -0.00000 -0.00000 3.02986 D34 -1.13417 -0.00000 0.00000 -0.00000 -0.00000 -1.13417 D35 0.97895 -0.00000 0.00000 -0.00000 -0.00000 0.97895 D36 -1.16443 -0.00000 0.00000 -0.00000 -0.00000 -1.16443 D37 0.95473 -0.00000 0.00000 -0.00000 -0.00000 0.95473 D38 3.06785 0.00000 0.00000 -0.00000 -0.00000 3.06785 D39 -1.04156 0.00000 0.00000 -0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00000 -0.00000 1.08681 D41 -3.13242 0.00000 0.00000 -0.00000 -0.00000 -3.13242 D42 3.12619 0.00000 0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00000 -0.00000 -1.02862 D44 1.03533 0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D47 -1.06997 0.00000 0.00000 -0.00000 -0.00000 -1.06997 D48 -0.02019 0.00000 0.00000 0.00000 0.00000 -0.02019 D49 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D50 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 D51 -1.06029 -0.00000 0.00000 0.00000 0.00000 -1.06029 D52 -2.11725 0.00000 0.00000 0.00000 0.00000 -2.11725 D53 1.04342 0.00000 0.00000 0.00000 0.00000 1.04342 D54 1.00218 -0.00000 0.00000 -0.00000 -0.00000 1.00218 D55 3.09864 -0.00000 0.00000 -0.00000 -0.00000 3.09864 D56 -1.09100 -0.00000 0.00000 -0.00000 -0.00000 -1.09101 D57 -1.13589 0.00000 0.00000 -0.00000 -0.00000 -1.13589 D58 0.96057 0.00000 0.00000 -0.00000 -0.00000 0.96057 D59 3.05411 0.00000 0.00000 -0.00000 -0.00000 3.05411 D60 3.08133 0.00000 0.00000 -0.00000 -0.00000 3.08133 D61 -1.10540 0.00000 0.00000 -0.00000 -0.00000 -1.10540 D62 0.98814 0.00000 0.00000 -0.00000 -0.00000 0.98814 D63 2.35879 0.00000 0.00000 0.00001 0.00001 2.35881 D64 -0.80880 0.00000 0.00000 0.00001 0.00001 -0.80879 D65 -1.77703 0.00000 0.00000 0.00001 0.00001 -1.77702 D66 1.33856 0.00000 0.00000 0.00001 0.00001 1.33857 D67 0.29798 0.00000 0.00000 0.00001 0.00001 0.29799 D68 -2.86961 0.00000 0.00000 0.00001 0.00001 -2.86960 D69 -0.01263 -0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10205 0.00000 0.00000 0.00000 0.00000 3.10206 D72 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D73 2.87207 0.00000 0.00000 0.00002 0.00002 2.87209 D74 -0.27220 0.00000 0.00000 0.00002 0.00002 -0.27218 D75 -0.28721 0.00000 0.00000 0.00002 0.00002 -0.28720 D76 2.85170 0.00000 0.00000 0.00002 0.00002 2.85172 D77 3.12732 0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00000 0.00000 -0.03457 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00000 0.00000 3.10967 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D82 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D84 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0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 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 0.000017 0.000004 NO Predicted change in Energy=-3.859434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961300 7.972125 6.683884 2 9 0 -2.022714 10.800300 2.799961 3 9 0 2.363344 9.401654 -0.057884 4 8 0 1.083661 8.433640 4.451396 5 7 0 1.115818 11.188022 5.100699 6 7 0 2.092493 10.915184 5.989041 7 7 0 2.736853 12.567151 4.584382 8 7 0 -0.483747 7.382303 6.488687 9 7 0 3.757624 4.217076 11.984189 10 6 0 3.038588 11.766962 5.638122 11 6 0 1.518644 12.169499 4.271778 12 6 0 -0.113280 10.433299 5.104929 13 6 0 -0.057448 9.194438 4.170706 14 6 0 -1.348440 8.333700 4.370289 15 6 0 -1.349803 7.107178 3.450946 16 6 0 -1.467942 7.888972 5.800949 17 6 0 -2.181510 7.280182 8.044542 18 6 0 -0.860947 7.037297 7.767576 19 6 0 2.977505 4.699712 11.271016 20 6 0 0.126032 6.446918 8.681544 21 6 0 -0.110939 6.377354 10.061336 22 6 0 0.818087 5.803873 10.912871 23 6 0 2.015377 5.291682 10.394974 24 6 0 2.267412 5.364850 9.019372 25 6 0 1.329230 5.937646 8.175660 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172036 9.309946 1.960953 28 6 0 1.278437 9.746371 0.649441 29 6 0 0.303690 10.525240 0.045846 30 6 0 -0.815981 10.874536 0.793110 31 6 0 -0.919922 10.436974 2.102816 32 1 0 3.979995 11.816088 6.168304 33 1 0 0.898815 12.558085 3.475558 34 1 0 0.937431 8.020062 5.322183 35 1 0 -2.212725 8.960749 4.132449 36 1 0 -2.731557 7.071901 8.950869 37 1 0 -1.022480 6.791952 10.479756 38 1 0 0.628940 5.756639 11.979918 39 1 0 3.195477 4.970183 8.619788 40 1 0 1.519447 5.989409 7.109487 41 1 0 1.954067 8.706410 2.404505 42 1 0 0.422932 10.848258 -0.982153 43 1 0 -1.610939 11.481379 0.373718 44 1 0 -0.936735 11.089845 4.817263 45 1 0 -0.268733 10.108208 6.135430 46 1 0 -0.459653 6.501020 3.633313 47 1 0 -2.235873 6.493290 3.632629 48 1 0 -1.352917 7.413224 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895342 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428753 3.910768 5.599859 2.830062 0.000000 6 N 5.889416 5.207528 6.239346 3.088714 1.348142 7 N 7.615190 5.381394 5.631209 4.453834 2.190054 8 N 2.554263 5.259070 7.418983 2.777163 4.355297 9 N 9.345457 12.692564 13.184665 9.037282 10.146707 10 C 7.175867 5.882718 6.204443 4.042411 2.078711 11 C 6.595915 4.072121 5.207731 3.765383 1.346356 12 C 4.081874 3.015544 5.818299 2.420415 1.442326 13 C 4.030194 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840992 15 C 3.714424 3.809952 5.600355 2.946550 5.045222 16 C 1.736837 4.217764 7.161906 2.937455 4.248518 17 C 1.714132 6.318392 9.529201 4.990241 5.899983 18 C 2.541609 6.339328 8.787723 4.090027 5.314917 19 C 8.186567 11.574892 12.281264 8.002255 9.145319 20 C 3.981021 7.626405 9.492821 4.770563 6.023305 21 C 4.698408 8.714637 10.847447 6.093178 7.018218 22 C 6.072019 9.942521 11.648576 6.981180 7.928370 23 C 6.761973 10.214463 11.237224 6.787202 7.975298 24 C 6.292203 9.307543 9.934866 5.628955 7.112770 25 C 4.977263 7.986179 8.992219 4.490037 6.088298 26 C 5.254879 2.374472 3.622399 2.352801 3.023929 27 C 6.417188 3.623743 2.345918 2.641596 3.659007 28 C 7.585369 4.078370 1.340210 4.026917 4.681720 29 C 7.825733 3.615655 2.348484 4.938827 5.162399 30 C 6.908517 2.342898 3.605784 4.790582 4.731326 31 C 5.588281 1.354314 4.064524 3.680152 3.700759 32 H 7.951317 6.957734 6.870842 4.772575 3.120538 33 H 6.798888 3.475856 4.959145 4.242343 2.136643 34 H 4.129967 4.780563 5.734732 0.975039 3.180700 35 H 2.836822 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227522 10.608648 6.054377 6.824116 37 H 4.422723 8.720468 11.371729 6.593338 7.268563 38 H 6.770981 10.804693 12.696574 8.003234 8.778419 39 H 7.117955 9.751418 9.779181 5.816425 7.441136 40 H 4.918272 7.366382 7.982906 3.637255 5.587820 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131608 43 H 7.345511 2.553446 4.506269 5.759951 5.464944 44 H 4.159725 2.309262 6.124343 3.357273 2.074355 45 H 3.480456 3.831551 6.766402 2.732969 2.038050 46 H 4.210507 4.649886 5.477950 2.605014 5.157840 47 H 3.467470 4.391936 6.575049 3.931240 5.952274 48 H 4.608102 3.475537 4.880063 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400898 6.393848 0.000000 9 N 9.142161 11.203699 7.629445 0.000000 10 C 1.320518 1.357098 5.688193 9.888900 0.000000 11 C 2.202635 1.319046 5.642827 11.302006 2.083065 12 C 2.424726 3.598270 3.370550 10.047365 3.463700 13 C 3.299933 4.399369 2.972978 10.018953 4.284464 14 C 4.596133 5.887067 2.477996 10.049376 5.713204 15 C 5.726451 6.913519 3.170745 10.356387 6.764267 16 C 4.676541 6.406692 1.303203 8.889421 5.947616 17 C 5.975401 8.007187 2.305106 7.757367 7.291877 18 C 5.188834 7.325037 1.377267 6.860370 6.489274 19 C 8.204547 10.327903 6.484383 1.161955 9.037657 20 C 5.575118 7.814114 2.460772 5.391486 6.785888 21 C 6.483101 8.741884 3.729977 4.830108 7.650635 22 C 7.210667 9.459036 4.874384 3.508066 8.265109 23 C 7.144366 9.338948 5.086786 2.591488 8.099620 24 C 6.326113 8.471284 4.247747 3.511162 7.281112 25 C 5.489968 7.670007 2.867018 4.833462 6.583458 26 C 4.052588 4.377412 4.430647 11.359811 4.677866 27 C 4.432778 4.465469 5.192090 11.536371 4.800262 28 C 5.526313 5.056435 6.541476 12.852859 5.662849 29 C 6.218797 5.539674 7.211678 13.937238 6.347841 30 C 5.954710 5.464551 6.689221 13.801445 6.255259 31 C 4.940250 4.905898 5.362567 12.578080 5.471477 32 H 2.099149 2.149024 6.299689 9.571779 1.081551 33 H 3.231344 2.146615 6.146474 12.253245 3.143435 34 H 3.187569 4.945532 1.946077 8.173036 4.307428 35 H 5.079532 6.140741 3.321553 10.945196 6.141512 36 H 6.842127 8.897611 3.348333 7.711065 8.143247 37 H 6.846212 9.068679 4.070305 5.634066 8.042662 38 H 8.040099 10.272309 5.833907 3.486967 9.063596 39 H 6.593970 8.614451 4.888415 3.493190 7.423689 40 H 5.083998 7.150170 2.517605 5.649188 6.152465 41 H 4.212688 4.502215 4.937281 10.732068 4.582515 42 H 7.168644 6.268583 8.285430 14.940507 7.177305 43 H 6.750395 6.149137 7.447539 14.710357 7.029482 44 H 3.252659 3.966348 4.092031 10.983478 4.115275 45 H 2.499605 4.181590 2.757096 9.226320 3.733250 46 H 5.616737 6.922436 2.988378 9.630107 6.632276 47 H 6.621221 7.907315 3.466606 10.528614 7.723571 48 H 6.082936 6.931982 4.178301 11.320475 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368274 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965326 2.520204 1.502949 2.479451 17 C 7.199327 4.781323 4.814833 3.912039 4.671488 18 C 6.650003 4.379672 4.270402 3.668770 4.344785 19 C 10.339986 8.969258 8.934646 8.918503 9.256078 20 C 7.357536 5.361034 5.284902 4.931626 5.474778 21 C 8.350058 6.404426 6.529804 6.143836 6.764961 22 C 9.225838 7.485401 7.597320 7.341611 7.879003 23 C 9.221964 7.678019 7.633453 7.540953 7.927168 24 C 8.330879 6.832256 6.601536 6.595637 6.864934 25 C 7.356096 5.632150 5.345018 5.233721 5.555893 26 C 3.298953 2.513351 1.523503 2.534425 2.996704 27 C 3.692843 3.577505 2.531400 3.620877 3.664961 28 C 4.364697 4.718063 3.806380 4.768734 4.660624 29 C 4.694486 5.077070 4.349244 5.121834 5.100185 30 C 4.385036 4.390930 3.847890 4.419906 4.641341 31 C 3.694949 3.108596 2.562016 3.122310 3.617981 32 H 3.127292 4.449468 5.211947 6.614537 7.613450 33 H 1.081274 2.862499 3.565360 4.867867 5.896548 34 H 4.319605 2.641005 1.922197 2.495932 3.092948 35 H 4.923272 2.742589 2.168246 1.093959 2.155181 36 H 8.120567 5.739828 5.874178 4.948420 5.670947 37 H 8.597343 6.555518 6.819629 6.309424 7.043485 38 H 10.066368 8.347905 8.559987 8.273919 8.859049 39 H 8.575961 7.290250 6.944075 7.072388 7.207167 40 H 6.800449 5.141227 4.625499 4.606917 4.781938 41 H 3.958445 3.814231 2.720998 3.861317 3.816823 42 H 5.527210 6.124727 5.433032 6.173280 6.065528 43 H 5.046055 5.072062 4.696866 5.094052 5.354545 44 H 2.737169 1.091734 2.187178 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725870 4.169095 46 H 6.037627 4.212890 2.775798 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609417 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719888 3.028171 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429535 2.800006 24 C 5.539161 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484480 3.718941 1.401057 26 C 3.860924 6.241458 5.756235 10.303386 6.767302 27 C 4.871779 7.237145 6.558569 10.544726 7.379526 28 C 6.126220 8.528824 7.910998 11.881643 8.759515 29 C 6.573416 8.982525 8.552615 12.926348 9.551940 30 C 5.866610 8.207760 7.960503 12.739918 9.094976 31 C 4.524249 6.845513 6.606873 11.496173 7.764936 32 H 6.725861 7.877744 6.987791 8.813935 7.070883 33 H 5.727967 7.630221 7.210913 11.262510 8.065101 34 H 2.456058 4.205526 3.190601 7.111627 3.797165 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490890 1.080444 2.213721 6.603314 2.937508 37 H 4.826295 2.740800 2.728041 4.582951 2.161411 38 H 6.864650 5.070207 4.647976 2.671216 3.407150 39 H 6.181639 5.880390 4.631825 2.673887 3.406765 40 H 3.774269 4.029579 2.682802 4.594298 2.149950 41 H 4.890213 7.137727 6.282736 9.783459 6.917242 42 H 7.638276 10.049652 9.629616 13.945271 10.622946 43 H 6.510045 8.764539 8.659185 13.630698 9.868275 44 H 3.390488 5.145709 5.013305 9.889691 6.133426 45 H 2.544600 3.911669 3.527763 8.134134 4.477007 46 H 2.764363 4.799044 4.188169 8.566987 5.082380 47 H 2.690587 4.481867 4.391372 9.420254 5.574252 48 H 3.434103 5.704701 5.401275 10.236055 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038610 9.082127 9.040801 7.933316 6.720636 27 C 8.709898 9.620534 9.380319 8.159957 7.072461 28 C 10.092790 11.004236 10.740705 9.499028 8.435220 29 C 10.848360 11.859517 11.722817 10.536127 9.391039 30 C 10.325781 11.436406 11.462139 10.369925 9.136567 31 C 8.970675 10.104621 10.190676 9.150097 7.885560 32 H 7.840361 8.285850 8.018250 7.258098 6.753674 33 H 9.088097 10.046866 10.095822 9.184201 8.130585 34 H 5.124172 6.015109 5.859969 4.742173 3.554194 35 H 6.800230 8.070056 8.399887 7.542156 6.167021 36 H 2.929705 4.249390 5.271432 5.282840 4.286895 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265338 9.061317 8.689748 7.417592 6.431384 42 H 11.926133 12.926467 12.761286 11.554235 10.430772 43 H 11.052195 12.215072 12.324288 11.278336 10.012385 44 H 7.098578 8.256957 8.569977 7.791010 6.554279 45 H 5.418202 6.521689 6.823474 6.103163 4.910154 46 H 6.438662 7.423651 7.301255 6.143077 4.914306 47 H 6.771784 7.924891 8.077518 7.111255 5.801537 48 H 7.828309 8.929715 8.929473 7.816231 6.535096 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654298 5.645103 6.483826 7.257134 7.265027 33 H 3.118530 3.594313 4.004596 4.031074 3.601444 34 H 3.194575 3.607867 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047802 4.094467 36 H 7.295131 8.312990 9.599299 10.021861 9.202092 37 H 8.338151 9.150202 10.519406 11.160763 10.513860 38 H 10.060642 10.644276 12.029943 12.855637 12.386499 39 H 8.159260 8.201704 9.487542 10.617606 10.592926 40 H 5.900316 6.136291 7.476967 8.482149 8.319574 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907407 4.962242 4.031718 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320374 3.653664 4.738855 5.444902 5.226984 47 H 4.006635 4.726721 5.642014 5.964144 5.410571 48 H 2.663787 3.188633 3.929215 4.240283 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514548 0.000000 33 H 3.113092 4.158739 0.000000 34 H 4.433457 4.937908 4.899507 0.000000 35 H 2.823117 7.116702 4.801460 3.496260 0.000000 36 H 7.842293 8.677263 8.559021 5.246698 5.201355 37 H 9.136182 8.297910 9.273535 5.652439 6.812391 38 H 11.039096 9.039986 10.892963 7.038728 8.940031 39 H 9.449510 7.313799 9.450609 5.027398 8.081427 40 H 7.127279 6.394553 7.532472 2.767083 5.623231 41 H 3.368335 5.285894 4.134745 3.165038 4.518034 42 H 3.389608 8.044776 4.798037 6.928784 6.055454 43 H 2.134963 8.059020 4.132745 6.554556 4.565499 44 H 2.791907 5.150434 2.706501 3.631943 2.574911 45 H 4.098061 4.579260 3.799997 2.544908 3.017896 46 H 4.248058 7.374727 6.209537 2.666760 3.061480 47 H 4.429976 8.567312 6.828812 3.905826 2.517679 48 H 3.069201 7.874701 5.717746 3.760580 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310154 0.000000 38 H 4.711475 2.459583 0.000000 39 H 6.297345 4.956761 4.300709 0.000000 40 H 4.757469 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816726 10.106713 7.357325 5.450490 42 H 11.084971 12.244108 13.927753 11.594656 9.501862 43 H 9.709109 11.156568 13.133682 11.554003 9.237512 44 H 6.037545 7.109364 9.066314 8.305699 6.107501 45 H 4.817817 5.517143 7.341664 6.676234 4.594659 46 H 5.810667 6.875696 8.450145 6.369330 4.032663 47 H 5.372538 6.960221 8.855905 7.529354 5.142457 48 H 6.701199 8.108443 9.920200 8.081980 5.695529 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961567 4.511424 0.000000 45 H 4.563516 7.189301 6.073256 1.774091 0.000000 46 H 3.492815 6.401559 6.062540 4.763051 4.394183 47 H 4.895077 6.879767 5.990999 4.921324 4.816771 48 H 3.550841 5.138574 4.553021 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437242947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000006 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3142 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2412 2236. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000080 -0.000001125 -0.000000906 2 9 0.000000001 -0.000000365 -0.000000261 3 9 0.000001076 0.000001374 0.000000564 4 8 0.000000243 0.000000333 0.000000123 5 7 -0.000000658 0.000000530 0.000000369 6 7 -0.000000705 0.000000247 0.000000871 7 7 -0.000001238 0.000000815 0.000001009 8 7 0.000000108 -0.000000440 -0.000000240 9 7 -0.000000165 0.000000087 0.000000236 10 6 -0.000001069 0.000000792 0.000001157 11 6 -0.000000728 0.000000588 0.000000764 12 6 -0.000000608 -0.000000199 0.000000181 13 6 0.000000164 0.000000189 -0.000000023 14 6 0.000000273 -0.000000420 -0.000000390 15 6 0.000000948 -0.000000204 -0.000000594 16 6 0.000000011 -0.000000511 -0.000000588 17 6 -0.000000158 -0.000001120 -0.000000800 18 6 -0.000000073 -0.000000708 -0.000000410 19 6 -0.000000311 -0.000000042 0.000000069 20 6 -0.000000111 -0.000000516 -0.000000350 21 6 -0.000000445 -0.000000732 -0.000000517 22 6 -0.000000401 -0.000000637 -0.000000250 23 6 -0.000000212 -0.000000151 -0.000000106 24 6 0.000000062 0.000000094 -0.000000046 25 6 0.000000104 -0.000000126 -0.000000064 26 6 0.000000309 0.000000314 0.000000092 27 6 0.000000581 0.000000752 0.000000301 28 6 0.000000729 0.000000934 0.000000498 29 6 0.000000667 0.000000775 0.000000238 30 6 0.000000391 0.000000310 0.000000061 31 6 0.000000183 0.000000088 0.000000078 32 1 -0.000001123 0.000000989 0.000001335 33 1 -0.000000689 0.000000392 0.000000780 34 1 0.000000180 0.000000202 0.000000084 35 1 0.000000172 -0.000000586 -0.000000543 36 1 -0.000000365 -0.000001430 -0.000000905 37 1 -0.000000668 -0.000001078 -0.000000558 38 1 -0.000000697 -0.000000813 -0.000000306 39 1 0.000000299 0.000000393 0.000000182 40 1 0.000000349 0.000000113 -0.000000075 41 1 0.000000659 0.000000922 0.000000390 42 1 0.000000815 0.000000932 0.000000340 43 1 0.000000308 0.000000132 -0.000000044 44 1 -0.000000585 -0.000000292 0.000000048 45 1 -0.000000624 -0.000000241 0.000000114 46 1 0.000001010 0.000000021 -0.000000480 47 1 0.000001022 -0.000000510 -0.000000889 48 1 0.000001052 -0.000000071 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 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 0.000000221 RMS 0.000000044 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= -6.37D-12 DEPred=-3.86D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.72634901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 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-0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.058506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972144 6.683888 2 9 0 -2.022717 10.800283 2.799958 3 9 0 2.363362 9.401677 -0.057875 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115801 11.188036 5.100696 6 7 0 2.092486 10.915205 5.989030 7 7 0 2.736813 12.567192 4.584379 8 7 0 -0.483742 7.382291 6.488684 9 7 0 3.757606 4.217035 11.984185 10 6 0 3.038566 11.767000 5.638111 11 6 0 1.518608 12.169524 4.271780 12 6 0 -0.113287 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170708 14 6 0 -1.348430 8.333690 4.370285 15 6 0 -1.349779 7.107165 3.450946 16 6 0 -1.467935 7.888967 5.800947 17 6 0 -2.181499 7.280202 8.044548 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977490 4.699678 11.271013 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110909 6.377410 10.061344 22 6 0 0.818112 5.803919 10.912878 23 6 0 2.015367 5.291658 10.394972 24 6 0 2.267375 5.364766 9.019361 25 6 0 1.329199 5.937573 8.175650 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172047 9.309957 1.960959 28 6 0 1.278449 9.746384 0.649448 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793110 31 6 0 -0.919921 10.436967 2.102816 32 1 0 3.979975 11.816136 6.168288 33 1 0 0.898768 12.558106 3.475567 34 1 0 0.937438 8.020063 5.322185 35 1 0 -2.212719 8.960731 4.132439 36 1 0 -2.731543 7.071929 8.950878 37 1 0 -1.022422 6.792066 10.479768 38 1 0 0.628987 5.756733 11.979932 39 1 0 3.195414 4.970044 8.619772 40 1 0 1.519394 5.989290 7.109471 41 1 0 1.954082 8.706427 2.404513 42 1 0 0.422939 10.848264 -0.982148 43 1 0 -1.610941 11.481367 0.373716 44 1 0 -0.936750 11.089833 4.817266 45 1 0 -0.268734 10.108206 6.135432 46 1 0 -0.459627 6.501013 3.633323 47 1 0 -2.235847 6.493274 3.632622 48 1 0 -1.352884 7.413210 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240032 4.786257 0.000000 5 N 5.428730 3.910761 5.599852 2.830067 0.000000 6 N 5.889402 5.207522 6.239327 3.088713 1.348142 7 N 7.615166 5.381380 5.631205 4.453848 2.190053 8 N 2.554263 5.259070 7.418985 2.777166 4.355312 9 N 9.345455 12.692570 13.184674 9.037289 10.146744 10 C 7.175850 5.882708 6.204427 4.042418 2.078711 11 C 6.595887 4.072108 5.207735 3.765397 1.346356 12 C 4.081849 3.015544 5.818298 2.420416 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840994 15 C 3.714440 3.809954 5.600358 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248518 17 C 1.714133 6.318379 9.529201 4.990238 5.899968 18 C 2.541608 6.339322 8.787724 4.090027 5.314919 19 C 8.186564 11.574897 12.281272 8.002262 9.145353 20 C 3.981020 7.626403 9.492824 4.770565 6.023318 21 C 4.698409 8.714617 10.847432 6.093159 7.018188 22 C 6.072019 9.942507 11.648565 6.981166 7.928353 23 C 6.761970 10.214466 11.237231 6.787208 7.975327 24 C 6.292199 9.307563 9.934892 5.628983 7.112842 25 C 4.977259 7.986199 8.992243 4.490068 6.088370 26 C 5.254871 2.374472 3.622399 2.352800 3.023924 27 C 6.417185 3.623743 2.345918 2.641596 3.659002 28 C 7.585365 4.078370 1.340210 4.026917 4.681712 29 C 7.825727 3.615655 2.348484 4.938827 5.162390 30 C 6.908507 2.342898 3.605784 4.790581 4.731317 31 C 5.588269 1.354314 4.064524 3.680152 3.700751 32 H 7.951305 6.957724 6.870819 4.772581 3.120538 33 H 6.798853 3.475840 4.959162 4.242359 2.136643 34 H 4.129963 4.780562 5.734732 0.975039 3.180711 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449982 7.227509 10.608648 6.054372 6.824097 37 H 4.422724 8.720429 11.371698 6.593302 7.268491 38 H 6.770982 10.804668 12.696553 8.003211 8.778378 39 H 7.117951 9.751452 9.779224 5.816470 7.441243 40 H 4.918265 7.366418 7.982951 3.637317 5.587935 41 H 6.558436 4.511712 2.591184 2.240932 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131599 43 H 7.345499 2.553446 4.506269 5.759951 5.464935 44 H 4.159689 2.309263 6.124345 3.357273 2.074354 45 H 3.480432 3.831555 6.766399 2.732967 2.038050 46 H 4.210520 4.649890 5.477961 2.605012 5.157843 47 H 3.467498 4.391934 6.575051 3.931238 5.952275 48 H 4.608118 3.475542 4.880061 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400918 6.393868 0.000000 9 N 9.142209 11.203762 7.629444 0.000000 10 C 1.320517 1.357098 5.688216 9.888966 0.000000 11 C 2.202635 1.319046 5.642842 11.302052 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463700 13 C 3.299930 4.399372 2.972981 10.018960 4.284464 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913522 3.170736 10.356370 6.764268 16 C 4.676547 6.406695 1.303203 8.889420 5.947622 17 C 5.975395 8.007173 2.305106 7.757364 7.291870 18 C 5.188844 7.325045 1.377267 6.860369 6.489286 19 C 8.204594 10.327962 6.484383 1.161955 9.037718 20 C 5.575141 7.814138 2.460772 5.391484 6.785915 21 C 6.483075 8.741857 3.729972 4.830109 7.650611 22 C 7.210655 9.459026 4.874380 3.508066 8.265102 23 C 7.144407 9.338997 5.086785 2.591488 8.099673 24 C 6.326204 8.471386 4.247750 3.511161 7.281221 25 C 5.490058 7.670102 2.867023 4.833461 6.583560 26 C 4.052577 4.377408 4.430649 11.359819 4.677857 27 C 4.432763 4.465468 5.192093 11.536379 4.800250 28 C 5.526295 5.056428 6.541477 12.852867 5.662832 29 C 6.218779 5.539661 7.211680 13.937246 6.347822 30 C 5.954696 5.464536 6.689221 13.801453 6.255242 31 C 4.940239 4.905886 5.362567 12.578087 5.471464 32 H 2.099149 2.149024 6.299715 9.571857 1.081551 33 H 3.231344 2.146615 6.146484 12.253286 3.143435 34 H 3.187579 4.945552 1.946080 8.173042 4.307445 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842117 8.897592 3.348333 7.711059 8.143235 37 H 6.846142 9.068602 4.070294 5.634068 8.042589 38 H 8.040060 10.272268 5.833902 3.486968 9.063557 39 H 6.594103 8.614602 4.888421 3.493188 7.423847 40 H 5.084138 7.150314 2.517614 5.649187 6.152618 41 H 4.212674 4.502221 4.937284 10.732076 4.582507 42 H 7.168626 6.268568 8.285431 14.940515 7.177285 43 H 6.750382 6.149119 7.447539 14.710364 7.029464 44 H 3.252660 3.966345 4.092031 10.983491 4.115274 45 H 2.499608 4.181590 2.757104 9.226333 3.733251 46 H 5.616736 6.922447 2.988364 9.630083 6.632281 47 H 6.621223 7.907317 3.466599 10.528596 7.723575 48 H 6.082927 6.931980 4.178292 11.320456 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199308 4.781303 4.814826 3.912039 4.671497 18 C 6.650005 4.379665 4.270400 3.668768 4.344783 19 C 10.340029 8.969274 8.934653 8.918502 9.256063 20 C 7.357551 5.361035 5.284903 4.931625 5.474771 21 C 8.350027 6.404394 6.529785 6.143829 6.764961 22 C 9.225823 7.485379 7.597307 7.341605 7.878999 23 C 9.222000 7.678031 7.633459 7.540951 7.927154 24 C 8.330961 6.832300 6.601561 6.595640 6.864911 25 C 7.356174 5.632195 5.345045 5.233725 5.555871 26 C 3.298952 2.513350 1.523503 2.534425 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660627 29 C 4.694480 5.077069 4.349244 5.121834 5.100189 30 C 4.385026 4.390930 3.847890 4.419905 4.641344 31 C 3.694940 3.108595 2.562015 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867866 5.896552 34 H 4.319622 2.641008 1.922198 2.495931 3.092940 35 H 4.923268 2.742592 2.168247 1.093959 2.155181 36 H 8.120543 5.739806 5.874170 4.948421 5.670958 37 H 8.597267 6.555453 6.819590 6.309411 7.043493 38 H 10.066326 8.347866 8.559964 8.273911 8.859051 39 H 8.576084 7.290319 6.944116 7.072395 7.207137 40 H 6.800572 5.141306 4.625550 4.606925 4.781903 41 H 3.958455 3.814230 2.720999 3.861319 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065532 43 H 5.046042 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177099 2.725875 4.169097 46 H 6.037637 4.212890 2.775801 2.166054 1.092269 47 H 6.835515 4.711341 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028174 2.501873 3.717027 1.401720 22 C 5.975389 4.405041 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539162 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718941 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237143 6.558568 10.544734 7.379528 28 C 6.126220 8.528822 7.910997 11.881651 8.759517 29 C 6.573415 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207752 7.960499 12.739924 9.094976 31 C 4.524246 6.845504 6.606869 11.496179 7.764935 32 H 6.725870 7.877742 6.987809 8.814010 7.070918 33 H 5.727962 7.630197 7.210910 11.262547 8.065110 34 H 2.456058 4.205523 3.190600 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826286 2.740809 2.728039 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029569 2.682800 4.594299 2.149949 41 H 4.890216 7.137727 6.282737 9.783468 6.917245 42 H 7.638274 10.049647 9.629615 13.945279 10.622947 43 H 6.510041 8.764530 8.659180 13.630704 9.868273 44 H 3.390477 5.145682 5.013293 9.889703 6.133422 45 H 2.544599 3.911649 3.527757 8.134147 4.477007 46 H 2.764362 4.799050 4.188163 8.566965 5.082368 47 H 2.690591 4.481885 4.391375 9.420238 5.574248 48 H 3.434104 5.704710 5.401273 10.236038 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038591 9.082113 9.040806 7.933340 6.720660 27 C 8.709882 9.620521 9.380325 8.159983 7.072486 28 C 10.092774 11.004224 10.740711 9.499052 8.435244 29 C 10.848343 11.859504 11.722822 10.536151 9.391062 30 C 10.325763 11.436392 11.462144 10.369947 9.136588 31 C 8.970656 10.104607 10.190680 9.150119 7.885582 32 H 7.840342 8.285848 8.018314 7.258223 6.753786 33 H 9.088064 10.046848 10.095852 9.184274 8.130653 34 H 5.124155 6.015097 5.859974 4.742199 3.554224 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929712 4.249393 5.271425 5.282829 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061306 8.689755 7.417619 6.431412 42 H 11.926116 12.926455 12.761291 11.554258 10.430794 43 H 11.052176 12.215058 12.324292 11.278356 10.012405 44 H 7.098542 8.256931 8.569984 7.791047 6.554316 45 H 5.418166 6.521664 6.823484 6.103206 4.910200 46 H 6.438659 7.423643 7.301235 6.143045 4.914275 47 H 6.771798 7.924897 8.077504 7.111223 5.801505 48 H 7.828306 8.929709 8.929457 7.816209 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654287 5.645088 6.483804 7.257111 7.265008 33 H 3.118536 3.594328 4.004609 4.031078 3.601438 34 H 3.194574 3.607867 4.993089 5.875140 5.633380 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338114 9.150168 10.519372 11.160728 10.513823 38 H 10.060618 10.644254 12.029920 12.855614 12.386475 39 H 8.159300 8.201747 9.487583 10.617646 10.592963 40 H 5.900362 6.136339 7.477012 8.482189 8.319613 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320381 3.653674 4.738866 5.444912 5.226993 47 H 4.006635 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188630 3.929213 4.240285 3.854508 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937924 4.899523 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842283 8.677257 8.558992 5.246694 5.201356 37 H 9.136144 8.297839 9.273458 5.652406 6.812378 38 H 11.039072 9.039950 10.892919 7.038707 8.940024 39 H 9.449547 7.313979 9.450720 5.027440 8.081438 40 H 7.127319 6.394718 7.532581 2.767147 5.623241 41 H 3.368335 5.285882 4.134765 3.165038 4.518034 42 H 3.389609 8.044751 4.798041 6.928784 6.055451 43 H 2.134963 8.059000 4.132733 6.554556 4.565495 44 H 2.791909 5.150434 2.706494 3.631944 2.574910 45 H 4.098063 4.579262 3.799994 2.544909 3.017906 46 H 4.248065 7.374731 6.209550 2.666751 3.061480 47 H 4.429975 8.567317 6.828812 3.905822 2.517676 48 H 3.069205 7.874693 5.717748 3.760569 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310178 0.000000 38 H 4.711483 2.459585 0.000000 39 H 6.297330 4.956762 4.300709 0.000000 40 H 4.757452 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816695 10.106692 7.357371 5.450543 42 H 11.084966 12.244074 13.927730 11.594695 9.501902 43 H 9.709099 11.156531 13.133657 11.554039 9.237548 44 H 6.037515 7.109295 9.066271 8.305760 6.107568 45 H 4.817794 5.517072 7.341621 6.676299 4.594738 46 H 5.810675 6.875701 8.450143 6.369290 4.032615 47 H 5.372560 6.960250 8.855921 7.529308 5.142403 48 H 6.701210 8.108446 9.920198 8.081951 5.695498 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492824 6.401570 6.062548 4.763050 4.394182 47 H 4.895079 6.879767 5.990997 4.921320 4.816775 48 H 3.550836 5.138576 4.553027 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435293095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000018 0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3524 3446. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000127 -0.000001212 -0.000000806 2 9 -0.000000114 -0.000000277 -0.000000212 3 9 0.000000970 0.000001394 0.000000644 4 8 0.000000283 0.000000419 0.000000210 5 7 -0.000000840 -0.000000017 0.000000668 6 7 -0.000000983 0.000000670 0.000000751 7 7 -0.000000880 0.000000791 0.000001327 8 7 0.000000131 -0.000000352 -0.000000477 9 7 -0.000000303 0.000000064 0.000000213 10 6 -0.000000799 0.000000847 0.000000890 11 6 -0.000000814 0.000000563 0.000000790 12 6 -0.000000377 0.000000062 0.000000124 13 6 0.000000004 -0.000000168 0.000000030 14 6 0.000000389 -0.000000218 -0.000000431 15 6 0.000000773 -0.000000258 -0.000000608 16 6 0.000000099 -0.000000628 -0.000000472 17 6 -0.000000282 -0.000001091 -0.000000754 18 6 -0.000000134 -0.000000702 -0.000000445 19 6 -0.000000120 0.000000068 0.000000032 20 6 -0.000000154 -0.000000502 -0.000000410 21 6 -0.000000447 -0.000000821 -0.000000305 22 6 -0.000000593 -0.000000581 -0.000000264 23 6 -0.000000136 -0.000000291 0.000000002 24 6 0.000000139 0.000000064 0.000000013 25 6 0.000000160 -0.000000028 -0.000000174 26 6 0.000000306 0.000000314 0.000000036 27 6 0.000000560 0.000000738 0.000000344 28 6 0.000000833 0.000000979 0.000000247 29 6 0.000000673 0.000000725 0.000000319 30 6 0.000000373 0.000000319 0.000000090 31 6 0.000000265 0.000000091 -0.000000157 32 1 -0.000001182 0.000000968 0.000001314 33 1 -0.000000767 0.000000477 0.000000661 34 1 0.000000201 0.000000196 0.000000066 35 1 0.000000221 -0.000000565 -0.000000515 36 1 -0.000000412 -0.000001368 -0.000000939 37 1 -0.000000645 -0.000001142 -0.000000554 38 1 -0.000000708 -0.000000840 -0.000000316 39 1 0.000000342 0.000000418 0.000000158 40 1 0.000000395 0.000000116 -0.000000073 41 1 0.000000661 0.000000904 0.000000425 42 1 0.000000824 0.000000933 0.000000348 43 1 0.000000312 0.000000137 -0.000000038 44 1 -0.000000638 -0.000000300 0.000000090 45 1 -0.000000646 -0.000000322 0.000000055 46 1 0.000001075 0.000000014 -0.000000455 47 1 0.000001067 -0.000000503 -0.000000888 48 1 0.000001045 -0.000000085 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000044 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= 1.18D-11 DEPred=-2.06D-11 R=-5.74D-01 Trust test=-5.74D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.42688239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 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 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.662847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972127 6.683884 2 9 0 -2.022714 10.800298 2.799961 3 9 0 2.363347 9.401657 -0.057883 4 8 0 1.083662 8.433641 4.451396 5 7 0 1.115816 11.188024 5.100699 6 7 0 2.092492 10.915186 5.989040 7 7 0 2.736848 12.567156 4.584382 8 7 0 -0.483747 7.382302 6.488687 9 7 0 3.757622 4.217071 11.984189 10 6 0 3.038586 11.766966 5.638121 11 6 0 1.518640 12.169502 4.271779 12 6 0 -0.113280 10.433299 5.104929 13 6 0 -0.057448 9.194437 4.170706 14 6 0 -1.348439 8.333699 4.370288 15 6 0 -1.349801 7.107176 3.450946 16 6 0 -1.467942 7.888971 5.800949 17 6 0 -2.181508 7.280185 8.044543 18 6 0 -0.860946 7.037298 7.767576 19 6 0 2.977504 4.699709 11.271015 20 6 0 0.126032 6.446917 8.681544 21 6 0 -0.110935 6.377360 10.061337 22 6 0 0.818090 5.803878 10.912872 23 6 0 2.015376 5.291680 10.394973 24 6 0 2.267408 5.364840 9.019370 25 6 0 1.329226 5.937638 8.175659 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172037 9.309947 1.960953 28 6 0 1.278438 9.746372 0.649442 29 6 0 0.303692 10.525241 0.045847 30 6 0 -0.815980 10.874536 0.793109 31 6 0 -0.919922 10.436973 2.102816 32 1 0 3.979993 11.816093 6.168302 33 1 0 0.898809 12.558088 3.475561 34 1 0 0.937432 8.020062 5.322183 35 1 0 -2.212724 8.960747 4.132448 36 1 0 -2.731555 7.071905 8.950870 37 1 0 -1.022473 6.791966 10.479758 38 1 0 0.628946 5.756650 11.979920 39 1 0 3.195469 4.970166 8.619786 40 1 0 1.519441 5.989395 7.109485 41 1 0 1.954068 8.706411 2.404506 42 1 0 0.422933 10.848259 -0.982152 43 1 0 -1.610939 11.481378 0.373718 44 1 0 -0.936737 11.089843 4.817264 45 1 0 -0.268733 10.108208 6.135430 46 1 0 -0.459650 6.501020 3.633314 47 1 0 -2.235870 6.493288 3.632629 48 1 0 -1.352914 7.413222 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895340 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428750 3.910767 5.599858 2.830062 0.000000 6 N 5.889415 5.207528 6.239344 3.088714 1.348142 7 N 7.615187 5.381392 5.631209 4.453836 2.190054 8 N 2.554263 5.259070 7.418983 2.777164 4.355299 9 N 9.345457 12.692565 13.184666 9.037283 10.146711 10 C 7.175865 5.882717 6.204442 4.042412 2.078711 11 C 6.595912 4.072119 5.207733 3.765386 1.346356 12 C 4.081871 3.015544 5.818299 2.420415 1.442326 13 C 4.030193 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840992 15 C 3.714425 3.809953 5.600356 2.946549 5.045222 16 C 1.736837 4.217764 7.161907 2.937455 4.248518 17 C 1.714132 6.318391 9.529201 4.990241 5.899981 18 C 2.541609 6.339328 8.787723 4.090028 5.314918 19 C 8.186566 11.574893 12.281264 8.002255 9.145322 20 C 3.981021 7.626406 9.492821 4.770564 6.023306 21 C 4.698408 8.714635 10.847445 6.093176 7.018214 22 C 6.072019 9.942520 11.648575 6.981178 7.928368 23 C 6.761972 10.214464 11.237224 6.787203 7.975301 24 C 6.292202 9.307545 9.934869 5.628959 7.112778 25 C 4.977262 7.986182 8.992221 4.490041 6.088306 26 C 5.254878 2.374472 3.622399 2.352801 3.023929 27 C 6.417188 3.623743 2.345918 2.641596 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681719 29 C 7.825733 3.615655 2.348484 4.938827 5.162398 30 C 6.908516 2.342898 3.605784 4.790582 4.731325 31 C 5.588279 1.354314 4.064524 3.680152 3.700758 32 H 7.951316 6.957733 6.870840 4.772576 3.120538 33 H 6.798883 3.475854 4.959149 4.242345 2.136643 34 H 4.129967 4.780563 5.734732 0.975039 3.180701 35 H 2.836822 2.279381 6.220426 3.353466 4.120370 36 H 2.449981 7.227521 10.608648 6.054377 6.824113 37 H 4.422723 8.720464 11.371726 6.593334 7.268554 38 H 6.770981 10.804690 12.696571 8.003232 8.778413 39 H 7.117954 9.751422 9.779186 5.816430 7.441148 40 H 4.918271 7.366387 7.982912 3.637262 5.587833 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859643 4.504206 2.590779 5.982507 6.131607 43 H 7.345510 2.553446 4.506269 5.759951 5.464943 44 H 4.159721 2.309263 6.124343 3.357273 2.074355 45 H 3.480453 3.831552 6.766401 2.732969 2.038050 46 H 4.210508 4.649886 5.477951 2.605014 5.157840 47 H 3.467473 4.391937 6.575050 3.931240 5.952274 48 H 4.608103 3.475538 4.880064 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400901 6.393850 0.000000 9 N 9.142167 11.203706 7.629445 0.000000 10 C 1.320518 1.357098 5.688196 9.888908 0.000000 11 C 2.202635 1.319046 5.642829 11.302011 2.083065 12 C 2.424727 3.598270 3.370551 10.047367 3.463701 13 C 3.299933 4.399369 2.972978 10.018954 4.284464 14 C 4.596133 5.887068 2.477996 10.049376 5.713205 15 C 5.726451 6.913520 3.170744 10.356385 6.764267 16 C 4.676542 6.406693 1.303203 8.889421 5.947617 17 C 5.975400 8.007185 2.305106 7.757367 7.291876 18 C 5.188835 7.325038 1.377267 6.860370 6.489275 19 C 8.204552 10.327909 6.484383 1.161955 9.037663 20 C 5.575121 7.814117 2.460772 5.391486 6.785891 21 C 6.483098 8.741881 3.729976 4.830108 7.650632 22 C 7.210665 9.459035 4.874383 3.508066 8.265108 23 C 7.144370 9.338953 5.086786 2.591488 8.099626 24 C 6.326123 8.471295 4.247747 3.511162 7.281125 25 C 5.489979 7.670018 2.867019 4.833462 6.583470 26 C 4.052587 4.377412 4.430647 11.359813 4.677865 27 C 4.432777 4.465470 5.192091 11.536372 4.800261 28 C 5.526311 5.056435 6.541476 12.852860 5.662847 29 C 6.218795 5.539673 7.211679 13.937239 6.347839 30 C 5.954709 5.464550 6.689221 13.801446 6.255258 31 C 4.940249 4.905897 5.362567 12.578081 5.471476 32 H 2.099149 2.149025 6.299692 9.571788 1.081551 33 H 3.231344 2.146615 6.146475 12.253250 3.143435 34 H 3.187571 4.945535 1.946077 8.173037 4.307430 35 H 5.079533 6.140741 3.321553 10.945196 6.141512 36 H 6.842126 8.897609 3.348333 7.711065 8.143245 37 H 6.846204 9.068670 4.070303 5.634066 8.042654 38 H 8.040094 10.272304 5.833907 3.486967 9.063591 39 H 6.593986 8.614469 4.888416 3.493190 7.423707 40 H 5.084015 7.150187 2.517606 5.649188 6.152483 41 H 4.212687 4.502217 4.937281 10.732069 4.582514 42 H 7.168642 6.268582 8.285431 14.940508 7.177303 43 H 6.750394 6.149135 7.447539 14.710358 7.029479 44 H 3.252659 3.966348 4.092031 10.983479 4.115276 45 H 2.499606 4.181590 2.757097 9.226321 3.733250 46 H 5.616737 6.922438 2.988376 9.630104 6.632277 47 H 6.621222 7.907315 3.466605 10.528611 7.723572 48 H 6.082936 6.931983 4.178300 11.320473 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965326 2.520204 1.502949 2.479451 17 C 7.199324 4.781320 4.814832 3.912039 4.671489 18 C 6.650004 4.379671 4.270402 3.668769 4.344785 19 C 10.339991 8.969260 8.934647 8.918503 9.256077 20 C 7.357538 5.361034 5.284902 4.931626 5.474777 21 C 8.350054 6.404422 6.529802 6.143835 6.764961 22 C 9.225836 7.485398 7.597319 7.341610 7.879002 23 C 9.221968 7.678020 7.633454 7.540952 7.927166 24 C 8.330888 6.832261 6.601538 6.595637 6.864931 25 C 7.356106 5.632155 5.345021 5.233722 5.555890 26 C 3.298953 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620877 3.664962 28 C 4.364698 4.718063 3.806380 4.768735 4.660625 29 C 4.694486 5.077070 4.349244 5.121834 5.100186 30 C 4.385035 4.390930 3.847890 4.419906 4.641342 31 C 3.694948 3.108596 2.562016 3.122310 3.617982 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862499 3.565362 4.867867 5.896550 34 H 4.319607 2.641005 1.922197 2.495932 3.092947 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120563 5.739825 5.874177 4.948420 5.670948 37 H 8.597334 6.555511 6.819624 6.309423 7.043486 38 H 10.066363 8.347900 8.559985 8.273918 8.859050 39 H 8.575976 7.290258 6.944080 7.072389 7.207163 40 H 6.800464 5.141236 4.625505 4.606918 4.781934 41 H 3.958448 3.814231 2.720998 3.861317 3.816823 42 H 5.527210 6.124727 5.433032 6.173280 6.065529 43 H 5.046054 5.072062 4.696866 5.094052 5.354546 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037629 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719887 3.028171 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429535 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484480 3.718941 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237145 6.558569 10.544727 7.379526 28 C 6.126220 8.528824 7.910998 11.881644 8.759515 29 C 6.573417 8.982525 8.552615 12.926349 9.551940 30 C 5.866610 8.207759 7.960502 12.739918 9.094976 31 C 4.524249 6.845512 6.606873 11.496174 7.764936 32 H 6.725863 7.877743 6.987793 8.813943 7.070887 33 H 5.727967 7.630218 7.210913 11.262514 8.065102 34 H 2.456059 4.205526 3.190601 7.111628 3.797165 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490890 1.080444 2.213721 6.603313 2.937508 37 H 4.826294 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647976 2.671216 3.407150 39 H 6.181639 5.880389 4.631825 2.673887 3.406765 40 H 3.774269 4.029578 2.682802 4.594298 2.149950 41 H 4.890214 7.137726 6.282736 9.783460 6.917242 42 H 7.638276 10.049651 9.629616 13.945272 10.622946 43 H 6.510044 8.764539 8.659185 13.630699 9.868275 44 H 3.390486 5.145706 5.013303 9.889692 6.133425 45 H 2.544600 3.911667 3.527762 8.134135 4.477006 46 H 2.764363 4.799045 4.188168 8.566985 5.082379 47 H 2.690587 4.481869 4.391372 9.420252 5.574251 48 H 3.434103 5.704702 5.401275 10.236053 6.523411 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038608 9.082125 9.040802 7.933318 6.720638 27 C 8.709896 9.620532 9.380319 8.159960 7.072464 28 C 10.092788 11.004234 10.740705 9.499031 8.435223 29 C 10.848358 11.859515 11.722817 10.536130 9.391042 30 C 10.325779 11.436404 11.462140 10.369927 9.136570 31 C 8.970673 10.104619 10.190677 9.150099 7.885563 32 H 7.840359 8.285849 8.018257 7.258113 6.753687 33 H 9.088093 10.046864 10.095825 9.184210 8.130593 34 H 5.124171 6.015107 5.859969 4.742176 3.554197 35 H 6.800230 8.070056 8.399887 7.542157 6.167021 36 H 2.929706 4.249391 5.271432 5.282839 4.286894 37 H 1.085299 2.133442 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265336 9.061315 8.689748 7.417595 6.431387 42 H 11.926131 12.926466 12.761286 11.554238 10.430775 43 H 11.052193 12.215071 12.324289 11.278338 10.012388 44 H 7.098574 8.256953 8.569977 7.791014 6.554283 45 H 5.418198 6.521686 6.823475 6.103168 4.910159 46 H 6.438662 7.423650 7.301253 6.143073 4.914303 47 H 6.771785 7.924891 8.077515 7.111251 5.801532 48 H 7.828308 8.929714 8.929471 7.816229 6.535094 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654297 5.645101 6.483823 7.257131 7.265025 33 H 3.118532 3.594316 4.004599 4.031076 3.601444 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295130 8.312990 9.599299 10.021860 9.202091 37 H 8.338147 9.150198 10.519402 11.160759 10.513856 38 H 10.060639 10.644273 12.029940 12.855635 12.386496 39 H 8.159265 8.201709 9.487546 10.617611 10.592930 40 H 5.900321 6.136297 7.476973 8.482153 8.319579 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320374 3.653665 4.738856 5.444903 5.226985 47 H 4.006636 4.726722 5.642015 5.964145 5.410572 48 H 2.663787 3.188633 3.929215 4.240285 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514547 0.000000 33 H 3.113092 4.158738 0.000000 34 H 4.433457 4.937909 4.899509 0.000000 35 H 2.823116 7.116702 4.801459 3.496261 0.000000 36 H 7.842292 8.677262 8.559017 5.246698 5.201355 37 H 9.136178 8.297902 9.273526 5.652435 6.812389 38 H 11.039094 9.039981 10.892957 7.038726 8.940030 39 H 9.449514 7.313820 9.450622 5.027403 8.081429 40 H 7.127284 6.394572 7.532485 2.767091 5.623232 41 H 3.368335 5.285892 4.134749 3.165038 4.518034 42 H 3.389608 8.044773 4.798039 6.928784 6.055454 43 H 2.134963 8.059017 4.132744 6.554556 4.565499 44 H 2.791907 5.150434 2.706500 3.631943 2.574911 45 H 4.098061 4.579260 3.799997 2.544908 3.017897 46 H 4.248059 7.374727 6.209539 2.666759 3.061480 47 H 4.429977 8.567313 6.828813 3.905826 2.517679 48 H 3.069202 7.874701 5.717748 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310157 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297344 4.956762 4.300709 0.000000 40 H 4.757467 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816723 10.106711 7.357330 5.450496 42 H 11.084971 12.244104 13.927750 11.594660 9.501867 43 H 9.709108 11.156564 13.133679 11.554007 9.237517 44 H 6.037541 7.109356 9.066309 8.305706 6.107508 45 H 4.817814 5.517134 7.341658 6.676241 4.594667 46 H 5.810668 6.875697 8.450145 6.369326 4.032657 47 H 5.372540 6.960224 8.855906 7.529348 5.142450 48 H 6.701200 8.108443 9.920199 8.081977 5.695525 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492815 6.401560 6.062541 4.763050 4.394182 47 H 4.895078 6.879768 5.991000 4.921323 4.816771 48 H 3.550842 5.138575 4.553022 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436369090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -0.000012 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3294 3011. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000105 -0.000001100 -0.000000899 2 9 0.000000010 -0.000000381 -0.000000252 3 9 0.000001085 0.000001370 0.000000560 4 8 0.000000247 0.000000320 0.000000118 5 7 -0.000000621 0.000000658 0.000000414 6 7 -0.000000644 0.000000166 0.000000804 7 7 -0.000001257 0.000000910 0.000000940 8 7 0.000000087 -0.000000435 -0.000000213 9 7 -0.000000172 0.000000118 0.000000203 10 6 -0.000001183 0.000000711 0.000001273 11 6 -0.000000724 0.000000482 0.000000712 12 6 -0.000000627 -0.000000221 0.000000207 13 6 0.000000196 0.000000253 -0.000000016 14 6 0.000000264 -0.000000451 -0.000000405 15 6 0.000000993 -0.000000199 -0.000000598 16 6 0.000000065 -0.000000534 -0.000000558 17 6 -0.000000134 -0.000001139 -0.000000796 18 6 -0.000000078 -0.000000681 -0.000000463 19 6 -0.000000333 -0.000000088 0.000000106 20 6 -0.000000118 -0.000000512 -0.000000343 21 6 -0.000000412 -0.000000744 -0.000000503 22 6 -0.000000354 -0.000000649 -0.000000264 23 6 -0.000000244 -0.000000105 -0.000000139 24 6 0.000000060 0.000000087 -0.000000005 25 6 0.000000107 -0.000000142 -0.000000052 26 6 0.000000306 0.000000300 0.000000128 27 6 0.000000608 0.000000748 0.000000274 28 6 0.000000702 0.000000940 0.000000515 29 6 0.000000670 0.000000773 0.000000238 30 6 0.000000408 0.000000307 0.000000037 31 6 0.000000158 0.000000107 0.000000097 32 1 -0.000001103 0.000001001 0.000001338 33 1 -0.000000692 0.000000398 0.000000771 34 1 0.000000161 0.000000205 0.000000082 35 1 0.000000151 -0.000000575 -0.000000554 36 1 -0.000000374 -0.000001433 -0.000000903 37 1 -0.000000675 -0.000001077 -0.000000558 38 1 -0.000000694 -0.000000812 -0.000000326 39 1 0.000000290 0.000000396 0.000000186 40 1 0.000000348 0.000000115 -0.000000080 41 1 0.000000660 0.000000922 0.000000385 42 1 0.000000810 0.000000931 0.000000346 43 1 0.000000310 0.000000129 -0.000000042 44 1 -0.000000586 -0.000000283 0.000000041 45 1 -0.000000615 -0.000000236 0.000000104 46 1 0.000000995 0.000000028 -0.000000480 47 1 0.000001004 -0.000000515 -0.000000885 48 1 0.000001050 -0.000000063 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001433 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 0.000000238 RMS 0.000000052 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= -1.09D-11 DEPred=-1.66D-11 R= 6.56D-01 Trust test= 6.56D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.07824615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 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-0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.567209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961284 7.972149 6.683889 2 9 0 -2.022718 10.800280 2.799957 3 9 0 2.363365 9.401681 -0.057873 4 8 0 1.083672 8.433648 4.451401 5 7 0 1.115798 11.188039 5.100696 6 7 0 2.092485 10.915210 5.989027 7 7 0 2.736803 12.567202 4.584378 8 7 0 -0.483741 7.382289 6.488683 9 7 0 3.757602 4.217024 11.984184 10 6 0 3.038561 11.767009 5.638109 11 6 0 1.518600 12.169530 4.271780 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348428 8.333688 4.370285 15 6 0 -1.349773 7.107163 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280207 8.044550 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977486 4.699669 11.271013 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110902 6.377422 10.061345 22 6 0 0.818117 5.803929 10.912880 23 6 0 2.015365 5.291653 10.394972 24 6 0 2.267367 5.364747 9.019359 25 6 0 1.329192 5.937557 8.175648 26 6 0 0.054298 9.652226 2.721914 27 6 0 1.172050 9.309959 1.960960 28 6 0 1.278451 9.746386 0.649449 29 6 0 0.303699 10.525245 0.045851 30 6 0 -0.815979 10.874529 0.793110 31 6 0 -0.919921 10.436965 2.102816 32 1 0 3.979971 11.816149 6.168285 33 1 0 0.898757 12.558111 3.475568 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960727 4.132437 36 1 0 -2.731540 7.071936 8.950880 37 1 0 -1.022409 6.792090 10.479771 38 1 0 0.628998 5.756753 11.979935 39 1 0 3.195400 4.970013 8.619768 40 1 0 1.519382 5.989264 7.109468 41 1 0 1.954085 8.706430 2.404514 42 1 0 0.422941 10.848265 -0.982148 43 1 0 -1.610941 11.481364 0.373715 44 1 0 -0.936754 11.089831 4.817267 45 1 0 -0.268734 10.108205 6.135432 46 1 0 -0.459621 6.501011 3.633325 47 1 0 -2.235841 6.493270 3.632622 48 1 0 -1.352877 7.413206 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895320 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428724 3.910759 5.599851 2.830068 0.000000 6 N 5.889399 5.207521 6.239323 3.088713 1.348142 7 N 7.615160 5.381377 5.631206 4.453852 2.190053 8 N 2.554264 5.259070 7.418986 2.777167 4.355315 9 N 9.345454 12.692572 13.184676 9.037291 10.146753 10 C 7.175846 5.882705 6.204424 4.042420 2.078711 11 C 6.595880 4.072105 5.207736 3.765400 1.346356 12 C 4.081843 3.015544 5.818298 2.420416 1.442326 13 C 4.030182 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840994 15 C 3.714444 3.809955 5.600359 2.946545 5.045222 16 C 1.736837 4.217757 7.161908 2.937455 4.248518 17 C 1.714133 6.318376 9.529201 4.990237 5.899964 18 C 2.541608 6.339321 8.787724 4.090027 5.314920 19 C 8.186564 11.574899 12.281275 8.002264 9.145362 20 C 3.981020 7.626403 9.492825 4.770566 6.023321 21 C 4.698409 8.714612 10.847429 6.093156 7.018182 22 C 6.072019 9.942504 11.648563 6.981164 7.928351 23 C 6.761970 10.214467 11.237232 6.787210 7.975334 24 C 6.292198 9.307567 9.934898 5.628990 7.112859 25 C 4.977259 7.986203 8.992249 4.490075 6.088386 26 C 5.254869 2.374472 3.622399 2.352800 3.023922 27 C 6.417184 3.623743 2.345918 2.641596 3.659001 28 C 7.585364 4.078369 1.340210 4.026917 4.681711 29 C 7.825725 3.615655 2.348484 4.938827 5.162389 30 C 6.908504 2.342898 3.605784 4.790581 4.731315 31 C 5.588266 1.354314 4.064524 3.680152 3.700749 32 H 7.951302 6.957722 6.870815 4.772583 3.120538 33 H 6.798845 3.475837 4.959167 4.242362 2.136643 34 H 4.129962 4.780562 5.734732 0.975039 3.180714 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449983 7.227505 10.608648 6.054372 6.824092 37 H 4.422725 8.720421 11.371691 6.593294 7.268476 38 H 6.770982 10.804663 12.696548 8.003206 8.778370 39 H 7.117950 9.751460 9.779234 5.816480 7.441268 40 H 4.918264 7.366426 7.982961 3.637331 5.587961 41 H 6.558436 4.511712 2.591184 2.240932 3.759056 42 H 8.859636 4.504206 2.590779 5.982507 6.131597 43 H 7.345496 2.553446 4.506269 5.759951 5.464932 44 H 4.159680 2.309263 6.124346 3.357273 2.074354 45 H 3.480426 3.831556 6.766399 2.732966 2.038050 46 H 4.210524 4.649891 5.477963 2.605012 5.157844 47 H 3.467504 4.391934 6.575052 3.931238 5.952275 48 H 4.608121 3.475543 4.880061 3.343427 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400923 6.393873 0.000000 9 N 9.142221 11.203778 7.629444 0.000000 10 C 1.320517 1.357098 5.688221 9.888982 0.000000 11 C 2.202635 1.319045 5.642846 11.302064 2.083065 12 C 2.424727 3.598270 3.370558 10.047386 3.463700 13 C 3.299929 4.399373 2.972982 10.018962 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913524 3.170734 10.356366 6.764268 16 C 4.676548 6.406695 1.303203 8.889420 5.947624 17 C 5.975394 8.007170 2.305106 7.757364 7.291869 18 C 5.188847 7.325047 1.377267 6.860368 6.489289 19 C 8.204605 10.327976 6.484383 1.161955 9.037734 20 C 5.575147 7.814143 2.460772 5.391484 6.785922 21 C 6.483071 8.741852 3.729971 4.830109 7.650607 22 C 7.210654 9.459025 4.874379 3.508066 8.265102 23 C 7.144417 9.339009 5.086785 2.591488 8.099686 24 C 6.326225 8.471410 4.247751 3.511161 7.281246 25 C 5.490078 7.670124 2.867025 4.833461 6.583583 26 C 4.052575 4.377407 4.430649 11.359821 4.677855 27 C 4.432759 4.465469 5.192094 11.536381 4.800248 28 C 5.526291 5.056428 6.541478 12.852869 5.662829 29 C 6.218776 5.539658 7.211680 13.937248 6.347818 30 C 5.954693 5.464532 6.689221 13.801455 6.255239 31 C 4.940237 4.905883 5.362568 12.578089 5.471461 32 H 2.099149 2.149025 6.299721 9.571877 1.081551 33 H 3.231344 2.146615 6.146487 12.253296 3.143435 34 H 3.187582 4.945557 1.946081 8.173044 4.307449 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842115 8.897588 3.348333 7.711058 8.143232 37 H 6.846127 9.068586 4.070292 5.634069 8.042573 38 H 8.040052 10.272260 5.833901 3.486968 9.063550 39 H 6.594133 8.614637 4.888423 3.493187 7.423884 40 H 5.084169 7.150347 2.517616 5.649187 6.152653 41 H 4.212671 4.502224 4.937285 10.732079 4.582507 42 H 7.168622 6.268566 8.285432 14.940518 7.177281 43 H 6.750379 6.149114 7.447539 14.710366 7.029460 44 H 3.252661 3.966344 4.092031 10.983494 4.115274 45 H 2.499609 4.181589 2.757106 9.226337 3.733251 46 H 5.616736 6.922450 2.988361 9.630078 6.632283 47 H 6.621223 7.907318 3.466597 10.528592 7.723576 48 H 6.082926 6.931980 4.178290 11.320452 6.979494 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199304 4.781299 4.814824 3.912039 4.671499 18 C 6.650006 4.379664 4.270399 3.668768 4.344783 19 C 10.340040 8.969278 8.934655 8.918502 9.256060 20 C 7.357555 5.361036 5.284903 4.931625 5.474769 21 C 8.350021 6.404387 6.529781 6.143827 6.764961 22 C 9.225820 7.485375 7.597304 7.341604 7.878998 23 C 9.222009 7.678034 7.633460 7.540950 7.927151 24 C 8.330980 6.832310 6.601567 6.595640 6.864906 25 C 7.356192 5.632206 5.345051 5.233726 5.555866 26 C 3.298952 2.513350 1.523503 2.534425 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660628 29 C 4.694479 5.077069 4.349244 5.121834 5.100190 30 C 4.385023 4.390929 3.847890 4.419905 4.641345 31 C 3.694938 3.108595 2.562015 3.122308 3.617985 32 H 3.127292 4.449468 5.211947 6.614543 7.613452 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319626 2.641009 1.922198 2.495930 3.092938 35 H 4.923267 2.742592 2.168247 1.093959 2.155181 36 H 8.120538 5.739801 5.874169 4.948421 5.670961 37 H 8.597251 6.555440 6.819582 6.309408 7.043494 38 H 10.066318 8.347858 8.559959 8.273909 8.859051 39 H 8.576113 7.290334 6.944126 7.072396 7.207130 40 H 6.800600 5.141324 4.625561 4.606927 4.781896 41 H 3.958458 3.814230 2.720999 3.861319 3.816825 42 H 5.527202 6.124726 5.433032 6.173280 6.065532 43 H 5.046039 5.072062 4.696866 5.094050 5.354549 44 H 2.737164 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177099 2.725876 4.169097 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862118 4.238381 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303395 6.767302 27 C 4.871779 7.237142 6.558568 10.544736 7.379529 28 C 6.126220 8.528821 7.910997 11.881653 8.759518 29 C 6.573415 8.982519 8.552613 12.926358 9.551941 30 C 5.866606 8.207751 7.960498 12.739926 9.094976 31 C 4.524245 6.845502 6.606869 11.496181 7.764935 32 H 6.725873 7.877742 6.987813 8.814028 7.070926 33 H 5.727960 7.630192 7.210910 11.262556 8.065113 34 H 2.456058 4.205523 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740810 2.728039 4.582953 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774274 4.029567 2.682800 4.594299 2.149949 41 H 4.890216 7.137727 6.282738 9.783470 6.917246 42 H 7.638274 10.049647 9.629614 13.945281 10.622947 43 H 6.510040 8.764528 8.659180 13.630706 9.868273 44 H 3.390474 5.145675 5.013290 9.889706 6.133421 45 H 2.544599 3.911645 3.527755 8.134150 4.477008 46 H 2.764362 4.799052 4.188162 8.566960 5.082365 47 H 2.690592 4.481889 4.391375 9.420234 5.574247 48 H 3.434104 5.704712 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082111 9.040808 7.933345 6.720666 27 C 8.709879 9.620519 9.380326 8.159989 7.072492 28 C 10.092770 11.004221 10.740712 9.499058 8.435250 29 C 10.848339 11.859501 11.722824 10.536156 9.391067 30 C 10.325759 11.436389 11.462145 10.369952 9.136593 31 C 8.970652 10.104604 10.190681 9.150124 7.885587 32 H 7.840339 8.285849 8.018330 7.258252 6.753812 33 H 9.088058 10.046844 10.095859 9.184291 8.130669 34 H 5.124152 6.015094 5.859975 4.742205 3.554231 35 H 6.800224 8.070052 8.399888 7.542164 6.167029 36 H 2.929714 4.249394 5.271424 5.282826 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144105 1.084245 41 H 8.265320 9.061304 8.689757 7.417625 6.431419 42 H 11.926113 12.926452 12.761293 11.554264 10.430799 43 H 11.052172 12.215055 12.324293 11.278361 10.012410 44 H 7.098534 8.256926 8.569986 7.791056 6.554324 45 H 5.418159 6.521660 6.823486 6.103215 4.910210 46 H 6.438658 7.423641 7.301230 6.143038 4.914268 47 H 6.771800 7.924898 8.077500 7.111216 5.801497 48 H 7.828306 8.929707 8.929454 7.816204 6.535070 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654285 5.645085 6.483801 7.257107 7.265004 33 H 3.118537 3.594331 4.004612 4.031079 3.601437 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094463 36 H 7.295123 8.312987 9.599296 10.021855 9.202082 37 H 8.338107 9.150161 10.519365 11.160721 10.513816 38 H 10.060613 10.644249 12.029916 12.855610 12.386470 39 H 8.159309 8.201756 9.487593 10.617655 10.592972 40 H 5.900372 6.136350 7.477022 8.482199 8.319622 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031722 45 H 3.458956 4.487680 5.711454 6.130628 5.424679 46 H 3.320383 3.653676 4.738868 5.444914 5.226995 47 H 4.006636 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188630 3.929213 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514531 0.000000 33 H 3.113085 4.158738 0.000000 34 H 4.433457 4.937928 4.899527 0.000000 35 H 2.823113 7.116705 4.801450 3.496261 0.000000 36 H 7.842281 8.677256 8.558985 5.246693 5.201356 37 H 9.136136 8.297824 9.273442 5.652399 6.812376 38 H 11.039067 9.039943 10.892910 7.038703 8.940023 39 H 9.449555 7.314021 9.450746 5.027449 8.081440 40 H 7.127328 6.394756 7.532606 2.767161 5.623244 41 H 3.368335 5.285880 4.134770 3.165039 4.518034 42 H 3.389609 8.044746 4.798042 6.928784 6.055450 43 H 2.134963 8.058996 4.132731 6.554556 4.565494 44 H 2.791909 5.150434 2.706493 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017908 46 H 4.248067 7.374733 6.209552 2.666749 3.061480 47 H 4.429975 8.567318 6.828812 3.905821 2.517676 48 H 3.069206 7.874692 5.717749 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816688 10.106688 7.357381 5.450555 42 H 11.084965 12.244067 13.927725 11.594704 9.501911 43 H 9.709097 11.156523 13.133652 11.554047 9.237556 44 H 6.037508 7.109280 9.066262 8.305774 6.107583 45 H 4.817789 5.517057 7.341612 6.676314 4.594756 46 H 5.810677 6.875702 8.450142 6.369281 4.032605 47 H 5.372564 6.960256 8.855924 7.529297 5.142391 48 H 6.701213 8.108447 9.920197 8.081945 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492825 6.401572 6.062550 4.763049 4.394181 47 H 4.895080 6.879767 5.990997 4.921319 4.816775 48 H 3.550835 5.138577 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434356894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000018 0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1102 310. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000138 -0.000001224 -0.000000795 2 9 -0.000000131 -0.000000263 -0.000000214 3 9 0.000000964 0.000001393 0.000000649 4 8 0.000000289 0.000000428 0.000000209 5 7 -0.000000835 -0.000000172 0.000000665 6 7 -0.000001064 0.000000804 0.000000743 7 7 -0.000000729 0.000000724 0.000001327 8 7 0.000000118 -0.000000335 -0.000000521 9 7 -0.000000316 0.000000069 0.000000209 10 6 -0.000000773 0.000000873 0.000000860 11 6 -0.000000897 0.000000619 0.000000911 12 6 -0.000000321 0.000000080 0.000000102 13 6 -0.000000036 -0.000000195 0.000000025 14 6 0.000000383 -0.000000203 -0.000000440 15 6 0.000000758 -0.000000258 -0.000000598 16 6 0.000000137 -0.000000645 -0.000000467 17 6 -0.000000314 -0.000001086 -0.000000739 18 6 -0.000000128 -0.000000701 -0.000000455 19 6 -0.000000087 0.000000058 0.000000045 20 6 -0.000000150 -0.000000510 -0.000000392 21 6 -0.000000467 -0.000000820 -0.000000308 22 6 -0.000000634 -0.000000571 -0.000000255 23 6 -0.000000112 -0.000000310 0.000000020 24 6 0.000000159 0.000000063 -0.000000003 25 6 0.000000145 -0.000000004 -0.000000201 26 6 0.000000312 0.000000303 0.000000037 27 6 0.000000546 0.000000737 0.000000362 28 6 0.000000842 0.000000980 0.000000231 29 6 0.000000676 0.000000721 0.000000322 30 6 0.000000364 0.000000321 0.000000100 31 6 0.000000286 0.000000085 -0.000000178 32 1 -0.000001199 0.000000965 0.000001296 33 1 -0.000000786 0.000000500 0.000000633 34 1 0.000000209 0.000000191 0.000000061 35 1 0.000000227 -0.000000571 -0.000000507 36 1 -0.000000410 -0.000001360 -0.000000947 37 1 -0.000000638 -0.000001152 -0.000000556 38 1 -0.000000710 -0.000000844 -0.000000304 39 1 0.000000354 0.000000420 0.000000155 40 1 0.000000400 0.000000119 -0.000000068 41 1 0.000000663 0.000000901 0.000000429 42 1 0.000000824 0.000000934 0.000000346 43 1 0.000000310 0.000000140 -0.000000040 44 1 -0.000000641 -0.000000298 0.000000098 45 1 -0.000000646 -0.000000327 0.000000051 46 1 0.000001079 0.000000011 -0.000000456 47 1 0.000001073 -0.000000503 -0.000000891 48 1 0.000001043 -0.000000087 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000252 RMS 0.000000060 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= 4.09D-11 DEPred=-2.57D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.55692640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Quartic linear search produced a step of -0.82743. Iteration 1 RMS(Cart)= 0.00003790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 0.00000 2.77604 R32 2.70143 0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 0.00000 -0.00000 2.61684 R51 2.04938 0.00000 -0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 -0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 -0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 -0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 0.00000 -0.00000 2.01239 A10 2.12075 0.00000 -0.00000 0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 0.00000 -0.00000 2.20880 A15 1.96613 0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 -0.00000 -0.00000 0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 -0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 0.00000 -0.00000 1.91143 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 -0.00000 0.00000 1.93015 A36 1.89777 0.00000 -0.00000 0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 -0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 0.00000 1.89074 A39 1.98197 0.00000 -0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 0.00000 -0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 -0.00000 0.00000 2.24680 A45 1.98998 -0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 -0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 0.00000 2.09132 A55 2.10137 -0.00000 -0.00000 0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 -0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 -0.00000 0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 -0.00000 0.00000 2.14069 A68 2.04351 -0.00000 -0.00000 0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 -0.00000 0.00000 2.09483 A70 2.08522 -0.00000 -0.00000 0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 -0.00000 0.00000 2.07601 A74 2.13520 -0.00000 -0.00000 0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 A76 2.09788 -0.00000 -0.00000 0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 -0.00000 0.00000 -0.00000 2.12142 A78 2.08204 0.00000 -0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12107 A80 2.08008 -0.00000 0.00000 -0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05241 -0.00000 -0.00000 0.00000 0.00000 2.05241 A83 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A84 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 -0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 -0.00000 -0.00001 0.00000 -0.00000 3.11795 D3 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 -0.00000 -0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 -0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 -0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97791 0.00000 -0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 -0.00000 0.00000 -0.00000 0.00387 D9 3.10637 -0.00000 -0.00000 0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 -0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 -0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 -0.00000 0.00000 0.04572 D14 -1.58682 -0.00000 -0.00001 -0.00000 -0.00001 -1.58682 D15 2.55027 -0.00000 -0.00001 -0.00000 -0.00001 2.55026 D16 0.50799 -0.00000 -0.00001 -0.00000 -0.00001 0.50798 D17 1.50695 0.00000 -0.00001 -0.00000 -0.00001 1.50694 D18 -0.63915 -0.00000 -0.00001 -0.00000 -0.00001 -0.63916 D19 -2.68143 -0.00000 -0.00001 -0.00000 -0.00001 -2.68144 D20 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 -0.00000 0.00000 3.13296 D22 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 -0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 -0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 -0.00000 0.00000 -0.00702 D27 -3.12471 0.00000 0.00001 -0.00000 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-3.13040 D82 0.00395 -0.00000 -0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 -0.00000 0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 -0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 -0.00000 0.00000 3.13811 D87 -3.11526 0.00000 -0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 -0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 -0.00000 0.00000 0.00000 3.14078 D90 0.00226 -0.00000 -0.00000 0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 -0.00000 0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 -0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 0.00000 0.00000 -0.00000 0.00000 3.13941 D94 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D104 3.13620 0.00000 -0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 -0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 -0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D115 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.767805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972133 6.683886 2 9 0 -2.022716 10.800292 2.799959 3 9 0 2.363351 9.401662 -0.057881 4 8 0 1.083664 8.433642 4.451397 5 7 0 1.115812 11.188025 5.100699 6 7 0 2.092488 10.915189 5.989041 7 7 0 2.736842 12.567162 4.584385 8 7 0 -0.483746 7.382299 6.488686 9 7 0 3.757619 4.217062 11.984186 10 6 0 3.038580 11.766972 5.638124 11 6 0 1.518635 12.169505 4.271780 12 6 0 -0.113283 10.433299 5.104928 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348438 8.333697 4.370287 15 6 0 -1.349798 7.107174 3.450945 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181505 7.280192 8.044545 18 6 0 -0.860944 7.037300 7.767576 19 6 0 2.977501 4.699701 11.271014 20 6 0 0.126034 6.446917 8.681544 21 6 0 -0.110929 6.377370 10.061338 22 6 0 0.818095 5.803886 10.912872 23 6 0 2.015375 5.291675 10.394972 24 6 0 2.267402 5.364826 9.019367 25 6 0 1.329222 5.937626 8.175657 26 6 0 0.054293 9.652224 2.721911 27 6 0 1.172040 9.309949 1.960955 28 6 0 1.278441 9.746375 0.649443 29 6 0 0.303693 10.525241 0.045847 30 6 0 -0.815980 10.874533 0.793109 31 6 0 -0.919922 10.436970 2.102815 32 1 0 3.979986 11.816103 6.168307 33 1 0 0.898805 12.558089 3.475560 34 1 0 0.937433 8.020063 5.322184 35 1 0 -2.212723 8.960744 4.132447 36 1 0 -2.731551 7.071915 8.950874 37 1 0 -1.022462 6.791985 10.479760 38 1 0 0.628955 5.756666 11.979922 39 1 0 3.195458 4.970142 8.619782 40 1 0 1.519432 5.989376 7.109482 41 1 0 1.954072 8.706415 2.404507 42 1 0 0.422935 10.848259 -0.982152 43 1 0 -1.610940 11.481373 0.373716 44 1 0 -0.936739 11.089841 4.817261 45 1 0 -0.268737 10.108208 6.135429 46 1 0 -0.459646 6.501019 3.633312 47 1 0 -2.235866 6.493284 3.632629 48 1 0 -1.352913 7.413220 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428743 3.910767 5.599857 2.830063 0.000000 6 N 5.889407 5.207528 6.239343 3.088714 1.348142 7 N 7.615180 5.381393 5.631210 4.453838 2.190053 8 N 2.554263 5.259069 7.418984 2.777164 4.355301 9 N 9.345456 12.692566 13.184667 9.037284 10.146717 10 C 7.175857 5.882718 6.204442 4.042414 2.078711 11 C 6.595905 4.072120 5.207731 3.765386 1.346356 12 C 4.081865 3.015544 5.818298 2.420416 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000779 5.875934 2.435505 3.840992 15 C 3.714429 3.809950 5.600358 2.946550 5.045223 16 C 1.736837 4.217761 7.161907 2.937455 4.248517 17 C 1.714132 6.318386 9.529201 4.990239 5.899974 18 C 2.541609 6.339326 8.787723 4.090027 5.314915 19 C 8.186566 11.574893 12.281265 8.002256 9.145328 20 C 3.981020 7.626404 9.492821 4.770563 6.023306 21 C 4.698408 8.714631 10.847442 6.093172 7.018208 22 C 6.072019 9.942517 11.648572 6.981175 7.928364 23 C 6.761972 10.214463 11.237225 6.787203 7.975305 24 C 6.292201 9.307548 9.934872 5.628963 7.112789 25 C 4.977262 7.986184 8.992225 4.490045 6.088316 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585368 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348484 4.938827 5.162398 30 C 6.908513 2.342898 3.605784 4.790581 4.731325 31 C 5.588276 1.354314 4.064524 3.680152 3.700758 32 H 7.951308 6.957734 6.870841 4.772578 3.120538 33 H 6.798876 3.475855 4.959147 4.242346 2.136643 34 H 4.129965 4.780562 5.734732 0.975039 3.180702 35 H 2.836821 2.279378 6.220427 3.353466 4.120370 36 H 2.449981 7.227516 10.608648 6.054374 6.824105 37 H 4.422723 8.720457 11.371720 6.593327 7.268541 38 H 6.770981 10.804686 12.696567 8.003227 8.778406 39 H 7.117953 9.751427 9.779192 5.816437 7.441165 40 H 4.918270 7.366391 7.982918 3.637271 5.587850 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859642 4.504206 2.590779 5.982507 6.131606 43 H 7.345507 2.553446 4.506269 5.759951 5.464943 44 H 4.159714 2.309262 6.124341 3.357273 2.074354 45 H 3.480444 3.831551 6.766401 2.732970 2.038050 46 H 4.210514 4.649883 5.477951 2.605014 5.157840 47 H 3.467479 4.391935 6.575053 3.931239 5.952274 48 H 4.608106 3.475534 4.880068 3.343439 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400902 6.393852 0.000000 9 N 9.142173 11.203714 7.629445 0.000000 10 C 1.320518 1.357098 5.688197 9.888916 0.000000 11 C 2.202635 1.319045 5.642830 11.302018 2.083065 12 C 2.424727 3.598270 3.370552 10.047371 3.463701 13 C 3.299932 4.399370 2.972979 10.018955 4.284465 14 C 4.596133 5.887068 2.477995 10.049375 5.713205 15 C 5.726451 6.913521 3.170743 10.356383 6.764269 16 C 4.676541 6.406692 1.303203 8.889421 5.947616 17 C 5.975393 8.007178 2.305106 7.757366 7.291869 18 C 5.188832 7.325036 1.377267 6.860369 6.489273 19 C 8.204558 10.327917 6.484383 1.161955 9.037671 20 C 5.575121 7.814117 2.460772 5.391485 6.785891 21 C 6.483090 8.741873 3.729976 4.830108 7.650624 22 C 7.210660 9.459030 4.874382 3.508066 8.265103 23 C 7.144375 9.338959 5.086785 2.591488 8.099631 24 C 6.326137 8.471310 4.247748 3.511162 7.281140 25 C 5.489991 7.670031 2.867019 4.833462 6.583483 26 C 4.052587 4.377413 4.430648 11.359813 4.677866 27 C 4.432776 4.465471 5.192091 11.536373 4.800261 28 C 5.526310 5.056436 6.541476 12.852860 5.662847 29 C 6.218794 5.539673 7.211679 13.937240 6.347839 30 C 5.954709 5.464551 6.689221 13.801447 6.255258 31 C 4.940249 4.905898 5.362567 12.578082 5.471476 32 H 2.099149 2.149025 6.299694 9.571798 1.081551 33 H 3.231344 2.146615 6.146476 12.253255 3.143435 34 H 3.187571 4.945537 1.946078 8.173037 4.307432 35 H 5.079532 6.140740 3.321553 10.945196 6.141512 36 H 6.842117 8.897599 3.348333 7.711063 8.143235 37 H 6.846188 9.068654 4.070302 5.634067 8.042636 38 H 8.040084 10.272293 5.833906 3.486967 9.063580 39 H 6.594007 8.614492 4.888416 3.493189 7.423732 40 H 5.084036 7.150208 2.517607 5.649188 6.152505 41 H 4.212686 4.502217 4.937282 10.732070 4.582515 42 H 7.168641 6.268582 8.285431 14.940509 7.177303 43 H 6.750394 6.149136 7.447538 14.710359 7.029480 44 H 3.252659 3.966346 4.092033 10.983484 4.115275 45 H 2.499606 4.181590 2.757100 9.226327 3.733250 46 H 5.616738 6.922439 2.988376 9.630103 6.632278 47 H 6.621221 7.907316 3.466602 10.528606 7.723573 48 H 6.082937 6.931986 4.178299 11.320472 6.979504 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368275 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558299 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479452 17 C 7.199318 4.781315 4.814830 3.912039 4.671492 18 C 6.650001 4.379669 4.270401 3.668769 4.344786 19 C 10.339997 8.969264 8.934648 8.918503 9.256075 20 C 7.357538 5.361034 5.284902 4.931626 5.474777 21 C 8.350047 6.404417 6.529799 6.143834 6.764962 22 C 9.225832 7.485395 7.597316 7.341609 7.879003 23 C 9.221972 7.678023 7.633455 7.540952 7.927164 24 C 8.330900 6.832269 6.601542 6.595637 6.864928 25 C 7.356116 5.632163 5.345025 5.233722 5.555888 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692844 3.577505 2.531399 3.620878 3.664963 28 C 4.364697 4.718062 3.806380 4.768735 4.660626 29 C 4.694486 5.077069 4.349244 5.121834 5.100186 30 C 4.385035 4.390929 3.847890 4.419906 4.641341 31 C 3.694949 3.108595 2.562016 3.122309 3.617981 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862498 3.565361 4.867867 5.896549 34 H 4.319608 2.641006 1.922197 2.495932 3.092948 35 H 4.923271 2.742588 2.168246 1.093959 2.155181 36 H 8.120555 5.739819 5.874175 4.948420 5.670952 37 H 8.597320 6.555500 6.819618 6.309421 7.043488 38 H 10.066354 8.347895 8.559981 8.273917 8.859051 39 H 8.575994 7.290270 6.944087 7.072389 7.207159 40 H 6.800481 5.141249 4.625513 4.606919 4.781929 41 H 3.958447 3.814230 2.720998 3.861318 3.816826 42 H 5.527210 6.124726 5.433032 6.173280 6.065529 43 H 5.046055 5.072062 4.696866 5.094051 5.354545 44 H 2.737167 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725870 4.169095 46 H 6.037629 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862121 4.238383 2.824822 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719887 3.028171 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241455 5.756234 10.303387 6.767301 27 C 4.871779 7.237144 6.558568 10.544728 7.379526 28 C 6.126220 8.528823 7.910997 11.881645 8.759515 29 C 6.573416 8.982523 8.552614 12.926350 9.551939 30 C 5.866609 8.207757 7.960501 12.739919 9.094976 31 C 4.524248 6.845509 6.606872 11.496174 7.764935 32 H 6.725862 7.877736 6.987791 8.813953 7.070888 33 H 5.727965 7.630212 7.210911 11.262519 8.065101 34 H 2.456058 4.205524 3.190600 7.111628 3.797164 35 H 2.118325 4.257904 4.329101 9.800717 5.699420 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826293 2.740802 2.728041 4.582952 2.161410 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783460 6.917242 42 H 7.638275 10.049650 9.629616 13.945273 10.622946 43 H 6.510043 8.764536 8.659183 13.630699 9.868274 44 H 3.390486 5.145701 5.013303 9.889697 6.133426 45 H 2.544599 3.911660 3.527760 8.134141 4.477007 46 H 2.764365 4.799051 4.188171 8.566984 5.082380 47 H 2.690587 4.481873 4.391372 9.420247 5.574250 48 H 3.434104 5.704705 5.401276 10.236052 6.523411 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038604 9.082123 9.040802 7.933322 6.720642 27 C 8.709893 9.620530 9.380320 8.159964 7.072467 28 C 10.092785 11.004232 10.740706 9.499034 8.435226 29 C 10.848355 11.859513 11.722818 10.536133 9.391044 30 C 10.325776 11.436401 11.462140 10.369930 9.136572 31 C 8.970669 10.104617 10.190677 9.150102 7.885565 32 H 7.840350 8.285843 8.018263 7.258130 6.753701 33 H 9.088087 10.046859 10.095829 9.184220 8.130602 34 H 5.124167 6.015105 5.859969 4.742180 3.554201 35 H 6.800229 8.070055 8.399887 7.542157 6.167022 36 H 2.929706 4.249391 5.271430 5.282837 4.286892 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061313 8.689749 7.417599 6.431391 42 H 11.926128 12.926463 12.761287 11.554241 10.430778 43 H 11.052190 12.215068 12.324289 11.278341 10.012390 44 H 7.098570 8.256952 8.569981 7.791022 6.554290 45 H 5.418193 6.521684 6.823479 6.103177 4.910168 46 H 6.438665 7.423652 7.301252 6.143070 4.914301 47 H 6.771786 7.924890 8.077511 7.111244 5.801526 48 H 7.828309 8.929714 8.929470 7.816227 6.535092 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654298 5.645102 6.483824 7.257132 7.265026 33 H 3.118531 3.594315 4.004597 4.031075 3.601444 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036576 4.993672 5.047801 4.094467 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338141 9.150193 10.519396 11.160753 10.513850 38 H 10.060635 10.644269 12.029936 12.855631 12.386492 39 H 8.159271 8.201715 9.487552 10.617617 10.592935 40 H 5.900328 6.136304 7.476979 8.482159 8.319584 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727522 3.971580 4.907406 4.962241 4.031717 45 H 3.458956 4.487682 5.711456 6.130628 5.424676 46 H 3.320373 3.653665 4.738856 5.444901 5.226983 47 H 4.006636 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188637 3.929218 4.240285 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514548 0.000000 33 H 3.113092 4.158738 0.000000 34 H 4.433457 4.937912 4.899510 0.000000 35 H 2.823115 7.116702 4.801458 3.496261 0.000000 36 H 7.842289 8.677252 8.559009 5.246696 5.201355 37 H 9.136171 8.297883 9.273512 5.652429 6.812387 38 H 11.039090 9.039970 10.892949 7.038722 8.940029 39 H 9.449519 7.313849 9.450639 5.027410 8.081430 40 H 7.127289 6.394597 7.532500 2.767101 5.623233 41 H 3.368335 5.285893 4.134747 3.165038 4.518035 42 H 3.389608 8.044774 4.798038 6.928784 6.055454 43 H 2.134963 8.059019 4.132744 6.554556 4.565498 44 H 2.791906 5.150434 2.706498 3.631943 2.574910 45 H 4.098061 4.579261 3.799996 2.544910 3.017896 46 H 4.248056 7.374729 6.209538 2.666760 3.061480 47 H 4.429977 8.567314 6.828813 3.905825 2.517680 48 H 3.069201 7.874704 5.717748 3.760581 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310159 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297341 4.956762 4.300709 0.000000 40 H 4.757465 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816717 10.106707 7.357337 5.450504 42 H 11.084969 12.244098 13.927746 11.594666 9.501873 43 H 9.709105 11.156558 13.133675 11.554012 9.237521 44 H 6.037536 7.109347 9.066305 8.305718 6.107520 45 H 4.817806 5.517123 7.341653 6.676255 4.594682 46 H 5.810674 6.875701 8.450148 6.369321 4.032652 47 H 5.372545 6.960227 8.855907 7.529338 5.142440 48 H 6.701203 8.108444 9.920200 8.081974 5.695523 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456331 5.961565 4.511422 0.000000 45 H 4.563516 7.189300 6.073255 1.774091 0.000000 46 H 3.492816 6.401558 6.062538 4.763050 4.394183 47 H 4.895080 6.879770 5.991000 4.921323 4.816770 48 H 3.550846 5.138576 4.553020 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437529375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= -0.000012 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000016 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2858 2398. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 -0.000001107 -0.000000812 2 9 -0.000000067 -0.000000315 -0.000000246 3 9 0.000001044 0.000001376 0.000000593 4 8 0.000000247 0.000000379 0.000000153 5 7 -0.000000699 0.000000155 0.000000538 6 7 -0.000000868 0.000000509 0.000000720 7 7 -0.000000847 0.000000830 0.000001107 8 7 0.000000101 -0.000000369 -0.000000362 9 7 -0.000000260 0.000000117 0.000000182 10 6 -0.000001062 0.000000792 0.000001073 11 6 -0.000000858 0.000000567 0.000000929 12 6 -0.000000472 -0.000000097 0.000000183 13 6 0.000000097 0.000000078 0.000000011 14 6 0.000000286 -0.000000366 -0.000000431 15 6 0.000000935 -0.000000194 -0.000000583 16 6 0.000000171 -0.000000598 -0.000000492 17 6 -0.000000306 -0.000001160 -0.000000787 18 6 -0.000000112 -0.000000633 -0.000000538 19 6 -0.000000274 -0.000000004 0.000000031 20 6 -0.000000149 -0.000000530 -0.000000310 21 6 -0.000000395 -0.000000729 -0.000000330 22 6 -0.000000389 -0.000000664 -0.000000291 23 6 -0.000000202 -0.000000187 -0.000000022 24 6 0.000000132 0.000000052 0.000000102 25 6 0.000000144 -0.000000170 -0.000000173 26 6 0.000000314 0.000000292 0.000000113 27 6 0.000000605 0.000000743 0.000000296 28 6 0.000000738 0.000000968 0.000000400 29 6 0.000000676 0.000000748 0.000000274 30 6 0.000000395 0.000000316 0.000000049 31 6 0.000000206 0.000000106 -0.000000044 32 1 -0.000001160 0.000000988 0.000001299 33 1 -0.000000768 0.000000466 0.000000659 34 1 0.000000168 0.000000177 0.000000075 35 1 0.000000154 -0.000000604 -0.000000555 36 1 -0.000000387 -0.000001416 -0.000000933 37 1 -0.000000648 -0.000001100 -0.000000570 38 1 -0.000000702 -0.000000817 -0.000000351 39 1 0.000000301 0.000000414 0.000000167 40 1 0.000000363 0.000000132 -0.000000086 41 1 0.000000663 0.000000907 0.000000403 42 1 0.000000813 0.000000931 0.000000350 43 1 0.000000311 0.000000134 -0.000000041 44 1 -0.000000632 -0.000000298 0.000000071 45 1 -0.000000605 -0.000000245 0.000000079 46 1 0.000001029 0.000000008 -0.000000452 47 1 0.000001023 -0.000000510 -0.000000901 48 1 0.000001054 -0.000000070 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 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 0.000000102 RMS 0.000000025 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= -6.96D-11 DEPred=-2.77D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.44999873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 -0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 -0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.765527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972143 6.683888 2 9 0 -2.022718 10.800285 2.799956 3 9 0 2.363362 9.401675 -0.057874 4 8 0 1.083669 8.433646 4.451400 5 7 0 1.115801 11.188035 5.100698 6 7 0 2.092485 10.915203 5.989033 7 7 0 2.736816 12.567188 4.584381 8 7 0 -0.483743 7.382292 6.488684 9 7 0 3.757608 4.217038 11.984184 10 6 0 3.038567 11.766996 5.638114 11 6 0 1.518610 12.169522 4.271782 12 6 0 -0.113287 10.433297 5.104931 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333690 4.370285 15 6 0 -1.349781 7.107166 3.450945 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181499 7.280201 8.044548 18 6 0 -0.860941 7.037300 7.767576 19 6 0 2.977492 4.699681 11.271013 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110909 6.377408 10.061343 22 6 0 0.818112 5.803918 10.912878 23 6 0 2.015369 5.291661 10.394972 24 6 0 2.267377 5.364771 9.019361 25 6 0 1.329201 5.937576 8.175650 26 6 0 0.054296 9.652226 2.721913 27 6 0 1.172046 9.309956 1.960959 28 6 0 1.278449 9.746383 0.649448 29 6 0 0.303699 10.525244 0.045850 30 6 0 -0.815978 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979975 11.816132 6.168292 33 1 0 0.898772 12.558105 3.475568 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960732 4.132440 36 1 0 -2.731544 7.071928 8.950878 37 1 0 -1.022424 6.792061 10.479768 38 1 0 0.628987 5.756730 11.979931 39 1 0 3.195417 4.970051 8.619771 40 1 0 1.519396 5.989295 7.109471 41 1 0 1.954080 8.706426 2.404513 42 1 0 0.422941 10.848264 -0.982149 43 1 0 -1.610940 11.481368 0.373715 44 1 0 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6.318381 9.529200 4.990238 5.899967 18 C 2.541608 6.339324 8.787723 4.090026 5.314918 19 C 8.186564 11.574898 12.281270 8.002261 9.145349 20 C 3.981020 7.626405 9.492823 4.770565 6.023315 21 C 4.698409 8.714619 10.847432 6.093160 7.018187 22 C 6.072019 9.942509 11.648564 6.981166 7.928352 23 C 6.761970 10.214467 11.237229 6.787207 7.975323 24 C 6.292199 9.307563 9.934889 5.628982 7.112837 25 C 4.977260 7.986199 8.992241 4.490066 6.088365 26 C 5.254872 2.374472 3.622399 2.352800 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825728 3.615655 2.348484 4.938827 5.162392 30 C 6.908508 2.342898 3.605784 4.790581 4.731319 31 C 5.588270 1.354314 4.064524 3.680152 3.700752 32 H 7.951304 6.957726 6.870821 4.772580 3.120538 33 H 6.798855 3.475843 4.959162 4.242357 2.136643 34 H 4.129963 4.780563 5.734731 0.975039 3.180710 35 H 2.836820 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227511 10.608647 6.054372 6.824096 37 H 4.422725 8.720433 11.371699 6.593303 7.268493 38 H 6.770982 10.804671 12.696552 8.003212 8.778377 39 H 7.117951 9.751451 9.779220 5.816468 7.441237 40 H 4.918266 7.366417 7.982948 3.637314 5.587929 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131600 43 H 7.345501 2.553446 4.506269 5.759951 5.464936 44 H 4.159691 2.309264 6.124345 3.357273 2.074354 45 H 3.480432 3.831556 6.766399 2.732967 2.038050 46 H 4.210521 4.649889 5.477959 2.605012 5.157842 47 H 3.467496 4.391936 6.575052 3.931238 5.952275 48 H 4.608116 3.475541 4.880064 3.343431 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400916 6.393866 0.000000 9 N 9.142204 11.203755 7.629444 0.000000 10 C 1.320517 1.357098 5.688213 9.888958 0.000000 11 C 2.202635 1.319046 5.642841 11.302047 2.083065 12 C 2.424727 3.598270 3.370556 10.047380 3.463700 13 C 3.299930 4.399371 2.972981 10.018960 4.284464 14 C 4.596135 5.887070 2.477995 10.049374 5.713207 15 C 5.726450 6.913522 3.170737 10.356372 6.764268 16 C 4.676546 6.406694 1.303203 8.889420 5.947621 17 C 5.975393 8.007172 2.305106 7.757364 7.291868 18 C 5.188841 7.325043 1.377267 6.860369 6.489283 19 C 8.204588 10.327954 6.484383 1.161955 9.037711 20 C 5.575137 7.814134 2.460772 5.391484 6.785911 21 C 6.483073 8.741855 3.729972 4.830108 7.650609 22 C 7.210652 9.459023 4.874380 3.508066 8.265098 23 C 7.144402 9.338991 5.086785 2.591488 8.099666 24 C 6.326198 8.471378 4.247750 3.511161 7.281212 25 C 5.490052 7.670095 2.867023 4.833461 6.583552 26 C 4.052579 4.377408 4.430649 11.359818 4.677858 27 C 4.432765 4.465468 5.192092 11.536377 4.800252 28 C 5.526298 5.056429 6.541477 12.852865 5.662834 29 C 6.218782 5.539662 7.211680 13.937245 6.347824 30 C 5.954698 5.464538 6.689222 13.801452 6.255245 31 C 4.940241 4.905887 5.362568 12.578086 5.471466 32 H 2.099149 2.149024 6.299712 9.571848 1.081551 33 H 3.231344 2.146615 6.146484 12.253281 3.143435 34 H 3.187579 4.945550 1.946079 8.173042 4.307443 35 H 5.079536 6.140739 3.321554 10.945197 6.141513 36 H 6.842115 8.897592 3.348333 7.711060 8.143233 37 H 6.846141 9.068603 4.070295 5.634068 8.042588 38 H 8.040058 10.272266 5.833902 3.486968 9.063554 39 H 6.594095 8.614592 4.888421 3.493188 7.423837 40 H 5.084130 7.150305 2.517614 5.649187 6.152609 41 H 4.212676 4.502220 4.937283 10.732074 4.582508 42 H 7.168628 6.268570 8.285431 14.940514 7.177287 43 H 6.750384 6.149121 7.447539 14.710364 7.029466 44 H 3.252660 3.966346 4.092032 10.983490 4.115275 45 H 2.499608 4.181590 2.757104 9.226332 3.733250 46 H 5.616736 6.922445 2.988366 9.630086 6.632280 47 H 6.621223 7.907317 3.466599 10.528597 7.723574 48 H 6.082930 6.931981 4.178293 11.320458 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199308 4.781304 4.814826 3.912039 4.671497 18 C 6.650004 4.379665 4.270400 3.668768 4.344784 19 C 10.340024 8.969272 8.934652 8.918502 9.256065 20 C 7.357549 5.361035 5.284903 4.931625 5.474772 21 C 8.350027 6.404395 6.529786 6.143829 6.764962 22 C 9.225821 7.485379 7.597307 7.341605 7.879000 23 C 9.221996 7.678030 7.633458 7.540951 7.927155 24 C 8.330955 6.832298 6.601560 6.595640 6.864913 25 C 7.356169 5.632193 5.345044 5.233725 5.555873 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660627 29 C 4.694482 5.077069 4.349244 5.121834 5.100189 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122310 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867867 5.896553 34 H 4.319620 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168247 1.093959 2.155181 36 H 8.120543 5.739807 5.874171 4.948421 5.670958 37 H 8.597269 6.555456 6.819592 6.309412 7.043493 38 H 10.066325 8.347867 8.559964 8.273912 8.859051 39 H 8.576077 7.290315 6.944114 7.072395 7.207139 40 H 6.800565 5.141302 4.625548 4.606925 4.781906 41 H 3.958455 3.814230 2.720998 3.861318 3.816825 42 H 5.527205 6.124726 5.433032 6.173280 6.065532 43 H 5.046044 5.072062 4.696866 5.094052 5.354549 44 H 2.737165 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177099 2.725874 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028175 2.501874 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303392 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866608 8.207754 7.960500 12.739924 9.094976 31 C 4.524247 6.845505 6.606870 11.496179 7.764936 32 H 6.725868 7.877739 6.987805 8.814000 7.070912 33 H 5.727962 7.630198 7.210910 11.262543 8.065109 34 H 2.456058 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783465 6.917244 42 H 7.638275 10.049648 9.629615 13.945278 10.622947 43 H 6.510042 8.764532 8.659182 13.630704 9.868274 44 H 3.390478 5.145683 5.013294 9.889702 6.133422 45 H 2.544599 3.911649 3.527756 8.134146 4.477007 46 H 2.764363 4.799052 4.188165 8.566968 5.082370 47 H 2.690590 4.481884 4.391374 9.420238 5.574248 48 H 3.434104 5.704709 5.401273 10.236040 6.523405 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038592 9.082114 9.040806 7.933338 6.720659 27 C 8.709882 9.620521 9.380323 8.159981 7.072485 28 C 10.092774 11.004223 10.740709 9.499050 8.435242 29 C 10.848343 11.859504 11.722821 10.536149 9.391060 30 C 10.325764 11.436393 11.462143 10.369946 9.136588 31 C 8.970657 10.104608 10.190680 9.150118 7.885581 32 H 7.840338 8.285842 8.018305 7.258212 6.753777 33 H 9.088064 10.046847 10.095848 9.184269 8.130649 34 H 5.124156 6.015097 5.859973 4.742197 3.554223 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271426 5.282830 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061305 8.689753 7.417616 6.431410 42 H 11.926117 12.926455 12.761290 11.554257 10.430793 43 H 11.052178 12.215059 12.324292 11.278356 10.012405 44 H 7.098544 8.256932 8.569984 7.791046 6.554315 45 H 5.418168 6.521665 6.823483 6.103204 4.910198 46 H 6.438661 7.423646 7.301238 6.143049 4.914278 47 H 6.771796 7.924896 8.077504 7.111224 5.801506 48 H 7.828307 8.929710 8.929460 7.816212 6.535077 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645089 6.483807 7.257114 7.265010 33 H 3.118536 3.594327 4.004609 4.031079 3.601440 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993670 5.047800 4.094465 36 H 7.295125 8.312987 9.599296 10.021857 9.202085 37 H 8.338116 9.150170 10.519374 11.160730 10.513826 38 H 10.060619 10.644254 12.029920 12.855615 12.386476 39 H 8.159298 8.201744 9.487580 10.617643 10.592961 40 H 5.900360 6.136336 7.477009 8.482187 8.319611 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130629 5.424679 46 H 3.320379 3.653672 4.738864 5.444910 5.226992 47 H 4.006636 4.726723 5.642016 5.964146 5.410572 48 H 2.663787 3.188632 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514536 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937922 4.899522 0.000000 35 H 2.823115 7.116704 4.801454 3.496261 0.000000 36 H 7.842285 8.677254 8.558992 5.246694 5.201356 37 H 9.136147 8.297837 9.273461 5.652407 6.812379 38 H 11.039074 9.039946 10.892919 7.038708 8.940024 39 H 9.449545 7.313967 9.450713 5.027438 8.081437 40 H 7.127318 6.394708 7.532575 2.767144 5.623241 41 H 3.368335 5.285883 4.134764 3.165038 4.518034 42 H 3.389609 8.044754 4.798042 6.928784 6.055452 43 H 2.134963 8.059002 4.132736 6.554556 4.565497 44 H 2.791909 5.150434 2.706495 3.631944 2.574910 45 H 4.098063 4.579261 3.799994 2.544909 3.017904 46 H 4.248064 7.374730 6.209548 2.666752 3.061480 47 H 4.429977 8.567316 6.828813 3.905822 2.517677 48 H 3.069205 7.874695 5.717750 3.760571 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310178 0.000000 38 H 4.711483 2.459585 0.000000 39 H 6.297332 4.956762 4.300709 0.000000 40 H 4.757453 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816695 10.106691 7.357367 5.450540 42 H 11.084967 12.244076 13.927731 11.594692 9.501900 43 H 9.709101 11.156534 13.133659 11.554037 9.237547 44 H 6.037516 7.109298 9.066273 8.305757 6.107565 45 H 4.817794 5.517075 7.341622 6.676296 4.594735 46 H 5.810676 6.875702 8.450145 6.369294 4.032619 47 H 5.372558 6.960248 8.855920 7.529310 5.142405 48 H 6.701210 8.108446 9.920199 8.081954 5.695501 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492821 6.401568 6.062547 4.763049 4.394181 47 H 4.895080 6.879769 5.991000 4.921320 4.816774 48 H 3.550839 5.138578 4.553026 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435076858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000014 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2584 460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2251 201. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 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 -0.000000195 -0.000001155 -0.000000855 2 9 -0.000000044 -0.000000323 -0.000000213 3 9 0.000001014 0.000001381 0.000000605 4 8 0.000000254 0.000000369 0.000000286 5 7 -0.000000677 0.000000236 0.000000766 6 7 -0.000001039 0.000000597 0.000000492 7 7 -0.000000901 0.000000970 0.000001293 8 7 0.000000022 -0.000000348 -0.000000375 9 7 -0.000000215 0.000000038 0.000000261 10 6 -0.000000814 0.000000699 0.000001128 11 6 -0.000001039 0.000000244 0.000000673 12 6 -0.000000345 0.000000144 0.000000181 13 6 0.000000059 -0.000000053 -0.000000036 14 6 0.000000334 -0.000000206 -0.000000443 15 6 0.000000833 -0.000000269 -0.000000605 16 6 0.000000189 -0.000000670 -0.000000457 17 6 -0.000000195 -0.000001139 -0.000000725 18 6 0.000000012 -0.000000712 -0.000000501 19 6 -0.000000281 0.000000109 -0.000000044 20 6 -0.000000102 -0.000000529 -0.000000386 21 6 -0.000000477 -0.000000772 -0.000000494 22 6 -0.000000593 -0.000000588 -0.000000252 23 6 -0.000000023 -0.000000322 -0.000000001 24 6 0.000000088 0.000000109 -0.000000048 25 6 0.000000048 -0.000000007 -0.000000121 26 6 0.000000313 0.000000327 -0.000000011 27 6 0.000000485 0.000000756 0.000000401 28 6 0.000000826 0.000000939 0.000000352 29 6 0.000000678 0.000000746 0.000000265 30 6 0.000000337 0.000000321 0.000000131 31 6 0.000000294 0.000000031 -0.000000023 32 1 -0.000001133 0.000000997 0.000001324 33 1 -0.000000714 0.000000475 0.000000679 34 1 0.000000221 0.000000220 0.000000005 35 1 0.000000203 -0.000000590 -0.000000518 36 1 -0.000000414 -0.000001386 -0.000000922 37 1 -0.000000653 -0.000001145 -0.000000547 38 1 -0.000000722 -0.000000849 -0.000000282 39 1 0.000000333 0.000000428 0.000000169 40 1 0.000000393 0.000000119 -0.000000015 41 1 0.000000645 0.000000925 0.000000396 42 1 0.000000825 0.000000940 0.000000321 43 1 0.000000303 0.000000146 -0.000000049 44 1 -0.000000619 -0.000000326 0.000000077 45 1 -0.000000655 -0.000000312 0.000000020 46 1 0.000001035 0.000000026 -0.000000469 47 1 0.000001056 -0.000000501 -0.000000891 48 1 0.000001051 -0.000000088 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000049 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= -1.05D-11 DEPred=-9.77D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.37336161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 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2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 -0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 0.00000 0.00000 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-0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.139630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961300 7.972124 6.683883 2 9 0 -2.022713 10.800300 2.799963 3 9 0 2.363342 9.401653 -0.057887 4 8 0 1.083662 8.433640 4.451395 5 7 0 1.115819 11.188021 5.100699 6 7 0 2.092493 10.915182 5.989042 7 7 0 2.736856 12.567150 4.584385 8 7 0 -0.483746 7.382304 6.488687 9 7 0 3.757623 4.217078 11.984190 10 6 0 3.038590 11.766960 5.638124 11 6 0 1.518647 12.169497 4.271779 12 6 0 -0.113279 10.433299 5.104928 13 6 0 -0.057448 9.194438 4.170706 14 6 0 -1.348440 8.333700 4.370288 15 6 0 -1.349804 7.107178 3.450946 16 6 0 -1.467942 7.888972 5.800949 17 6 0 -2.181509 7.280181 8.044542 18 6 0 -0.860947 7.037297 7.767576 19 6 0 2.977505 4.699714 11.271017 20 6 0 0.126032 6.446918 8.681544 21 6 0 -0.110941 6.377351 10.061335 22 6 0 0.818085 5.803870 10.912871 23 6 0 2.015377 5.291684 10.394974 24 6 0 2.267414 5.364855 9.019373 25 6 0 1.329232 5.937651 8.175661 26 6 0 0.054291 9.652225 2.721910 27 6 0 1.172035 9.309946 1.960951 28 6 0 1.278435 9.746370 0.649439 29 6 0 0.303688 10.525240 0.045846 30 6 0 -0.815982 10.874536 0.793110 31 6 0 -0.919923 10.436973 2.102816 32 1 0 3.979995 11.816086 6.168309 33 1 0 0.898820 12.558084 3.475558 34 1 0 0.937432 8.020062 5.322182 35 1 0 -2.212724 8.960750 4.132450 36 1 0 -2.731557 7.071900 8.950868 37 1 0 -1.022484 6.791946 10.479755 38 1 0 0.628936 5.756634 11.979918 39 1 0 3.195480 4.970190 8.619790 40 1 0 1.519451 5.989415 7.109488 41 1 0 1.954066 8.706409 2.404503 42 1 0 0.422929 10.848258 -0.982154 43 1 0 -1.610941 11.481379 0.373719 44 1 0 -0.936733 11.089845 4.817262 45 1 0 -0.268733 10.108209 6.135429 46 1 0 -0.459653 6.501021 3.633312 47 1 0 -2.235874 6.493291 3.632630 48 1 0 -1.352919 7.413225 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895341 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643136 4.240033 4.786257 0.000000 5 N 5.428754 3.910768 5.599860 2.830061 0.000000 6 N 5.889416 5.207528 6.239349 3.088713 1.348142 7 N 7.615191 5.381395 5.631214 4.453834 2.190054 8 N 2.554263 5.259069 7.418984 2.777163 4.355296 9 N 9.345457 12.692563 13.184668 9.037282 10.146706 10 C 7.175867 5.882719 6.204448 4.042411 2.078711 11 C 6.595917 4.072122 5.207732 3.765382 1.346356 12 C 4.081876 3.015543 5.818299 2.420415 1.442326 13 C 4.030195 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840992 15 C 3.714422 3.809952 5.600355 2.946550 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248517 17 C 1.714132 6.318391 9.529201 4.990242 5.899983 18 C 2.541609 6.339327 8.787723 4.090028 5.314917 19 C 8.186566 11.574890 12.281266 8.002255 9.145317 20 C 3.981020 7.626404 9.492822 4.770564 6.023304 21 C 4.698408 8.714636 10.847449 6.093179 7.018219 22 C 6.072019 9.942521 11.648579 6.981181 7.928371 23 C 6.761972 10.214462 11.237226 6.787202 7.975296 24 C 6.292203 9.307541 9.934867 5.628955 7.112766 25 C 4.977263 7.986177 8.992219 4.490036 6.088294 26 C 5.254879 2.374471 3.622399 2.352801 3.023930 27 C 6.417188 3.623743 2.345918 2.641596 3.659009 28 C 7.585368 4.078370 1.340210 4.026917 4.681721 29 C 7.825732 3.615655 2.348485 4.938827 5.162401 30 C 6.908516 2.342898 3.605784 4.790582 4.731327 31 C 5.588280 1.354314 4.064524 3.680152 3.700759 32 H 7.951317 6.957736 6.870849 4.772576 3.120538 33 H 6.798890 3.475858 4.959144 4.242341 2.136643 34 H 4.129968 4.780562 5.734733 0.975039 3.180698 35 H 2.836822 2.279379 6.220426 3.353466 4.120370 36 H 2.449981 7.227521 10.608648 6.054377 6.824116 37 H 4.422722 8.720469 11.371732 6.593340 7.268567 38 H 6.770980 10.804693 12.696577 8.003236 8.778421 39 H 7.117955 9.751416 9.779182 5.816423 7.441130 40 H 4.918272 7.366380 7.982906 3.637252 5.587813 41 H 6.558437 4.511711 2.591184 2.240932 3.759060 42 H 8.859643 4.504206 2.590779 5.982508 6.131610 43 H 7.345510 2.553446 4.506270 5.759952 5.464945 44 H 4.159727 2.309261 6.124342 3.357273 2.074355 45 H 3.480456 3.831549 6.766402 2.732969 2.038050 46 H 4.210506 4.649885 5.477948 2.605014 5.157840 47 H 3.467468 4.391936 6.575049 3.931240 5.952274 48 H 4.608100 3.475536 4.880064 3.343439 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400896 6.393846 0.000000 9 N 9.142159 11.203696 7.629445 0.000000 10 C 1.320518 1.357098 5.688191 9.888897 0.000000 11 C 2.202635 1.319046 5.642826 11.302004 2.083066 12 C 2.424726 3.598270 3.370550 10.047365 3.463700 13 C 3.299933 4.399369 2.972978 10.018953 4.284465 14 C 4.596132 5.887068 2.477996 10.049376 5.713204 15 C 5.726451 6.913520 3.170745 10.356388 6.764268 16 C 4.676540 6.406692 1.303203 8.889421 5.947615 17 C 5.975400 8.007187 2.305105 7.757367 7.291876 18 C 5.188832 7.325036 1.377267 6.860369 6.489272 19 C 8.204544 10.327899 6.484383 1.161955 9.037653 20 C 5.575116 7.814112 2.460772 5.391485 6.785885 21 C 6.483102 8.741885 3.729977 4.830108 7.650635 22 C 7.210667 9.459036 4.874384 3.508066 8.265109 23 C 7.144363 9.338945 5.086786 2.591488 8.099616 24 C 6.326107 8.471278 4.247747 3.511162 7.281106 25 C 5.489963 7.670002 2.867018 4.833462 6.583452 26 C 4.052590 4.377414 4.430647 11.359812 4.677868 27 C 4.432781 4.465473 5.192091 11.536373 4.800265 28 C 5.526316 5.056440 6.541476 12.852861 5.662853 29 C 6.218799 5.539678 7.211679 13.937240 6.347845 30 C 5.954712 5.464555 6.689220 13.801446 6.255263 31 C 4.940251 4.905901 5.362566 12.578080 5.471479 32 H 2.099149 2.149025 6.299687 9.571774 1.081551 33 H 3.231344 2.146615 6.146473 12.253243 3.143435 34 H 3.187568 4.945531 1.946077 8.173036 4.307427 35 H 5.079531 6.140742 3.321553 10.945196 6.141512 36 H 6.842126 8.897611 3.348333 7.711065 8.143246 37 H 6.846215 9.068683 4.070305 5.634066 8.042665 38 H 8.040100 10.272310 5.833907 3.486967 9.063597 39 H 6.593963 8.614443 4.888415 3.493190 7.423680 40 H 5.083990 7.150162 2.517604 5.649187 6.152456 41 H 4.212691 4.502218 4.937281 10.732070 4.582518 42 H 7.168647 6.268588 8.285431 14.940509 7.177310 43 H 6.750397 6.149141 7.447538 14.710357 7.029485 44 H 3.252659 3.966348 4.092032 10.983478 4.115276 45 H 2.499605 4.181590 2.757096 9.226320 3.733250 46 H 5.616737 6.922436 2.988379 9.630109 6.632276 47 H 6.621220 7.907315 3.466606 10.528614 7.723571 48 H 6.082937 6.931985 4.178301 11.320476 6.979504 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368274 1.552633 0.000000 14 C 4.789909 2.544334 1.564404 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965326 2.520204 1.502949 2.479451 17 C 7.199327 4.781324 4.814833 3.912038 4.671487 18 C 6.650003 4.379672 4.270403 3.668770 4.344786 19 C 10.339983 8.969258 8.934646 8.918503 9.256079 20 C 7.357535 5.361034 5.284902 4.931626 5.474778 21 C 8.350059 6.404428 6.529805 6.143836 6.764960 22 C 9.225839 7.485402 7.597322 7.341611 7.879003 23 C 9.221962 7.678019 7.633453 7.540953 7.927169 24 C 8.330874 6.832254 6.601535 6.595637 6.864936 25 C 7.356092 5.632148 5.345017 5.233721 5.555895 26 C 3.298954 2.513351 1.523504 2.534425 2.996704 27 C 3.692844 3.577505 2.531400 3.620877 3.664961 28 C 4.364698 4.718063 3.806380 4.768734 4.660624 29 C 4.694488 5.077069 4.349244 5.121833 5.100185 30 C 4.385038 4.390930 3.847890 4.419905 4.641340 31 C 3.694951 3.108595 2.562016 3.122309 3.617981 32 H 3.127292 4.449468 5.211948 6.614537 7.613451 33 H 1.081274 2.862499 3.565360 4.867867 5.896549 34 H 4.319603 2.641005 1.922197 2.495932 3.092949 35 H 4.923272 2.742588 2.168246 1.093959 2.155181 36 H 8.120567 5.739829 5.874179 4.948420 5.670946 37 H 8.597347 6.555522 6.819631 6.309424 7.043485 38 H 10.066370 8.347908 8.559989 8.273919 8.859049 39 H 8.575954 7.290247 6.944073 7.072388 7.207168 40 H 6.800442 5.141223 4.625497 4.606917 4.781940 41 H 3.958446 3.814232 2.720998 3.861317 3.816823 42 H 5.527212 6.124727 5.433032 6.173280 6.065528 43 H 5.046058 5.072061 4.696866 5.094051 5.354545 44 H 2.737169 1.091734 2.187178 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725869 4.169094 46 H 6.037627 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028170 2.501874 3.717027 1.401720 22 C 5.975392 4.405039 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539160 4.940819 3.761742 2.452864 2.422912 25 C 4.155850 3.760969 2.484479 3.718941 1.401057 26 C 3.860924 6.241458 5.756235 10.303386 6.767302 27 C 4.871779 7.237145 6.558569 10.544727 7.379527 28 C 6.126220 8.528824 7.910998 11.881645 8.759516 29 C 6.573416 8.982525 8.552615 12.926349 9.551940 30 C 5.866609 8.207759 7.960502 12.739918 9.094976 31 C 4.524248 6.845512 6.606873 11.496172 7.764935 32 H 6.725860 7.877742 6.987789 8.813930 7.070880 33 H 5.727967 7.630222 7.210914 11.262508 8.065100 34 H 2.456059 4.205527 3.190602 7.111627 3.797165 35 H 2.118325 4.257904 4.329101 9.800716 5.699420 36 H 3.490890 1.080445 2.213721 6.603313 2.937508 37 H 4.826295 2.740799 2.728041 4.582951 2.161411 38 H 6.864649 5.070206 4.647975 2.671216 3.407150 39 H 6.181638 5.880390 4.631824 2.673887 3.406765 40 H 3.774269 4.029579 2.682802 4.594297 2.149949 41 H 4.890214 7.137727 6.282737 9.783461 6.917243 42 H 7.638275 10.049651 9.629617 13.945272 10.622946 43 H 6.510044 8.764539 8.659184 13.630697 9.868274 44 H 3.390489 5.145711 5.013306 9.889691 6.133427 45 H 2.544600 3.911670 3.527764 8.134134 4.477007 46 H 2.764364 4.799044 4.188170 8.566989 5.082382 47 H 2.690586 4.481865 4.391371 9.420254 5.574251 48 H 3.434103 5.704700 5.401275 10.236056 6.523412 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038611 9.082128 9.040801 7.933315 6.720635 27 C 8.709900 9.620536 9.380320 8.159958 7.072461 28 C 10.092792 11.004238 10.740706 9.499028 8.435220 29 C 10.848361 11.859518 11.722818 10.536127 9.391039 30 C 10.325782 11.436406 11.462139 10.369924 9.136566 31 C 8.970675 10.104621 10.190676 9.150096 7.885559 32 H 7.840361 8.285848 8.018245 7.258091 6.753667 33 H 9.088099 10.046867 10.095820 9.184197 8.130581 34 H 5.124174 6.015110 5.859969 4.742172 3.554193 35 H 6.800230 8.070056 8.399887 7.542156 6.167020 36 H 2.929704 4.249390 5.271432 5.282841 4.286895 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265340 9.061319 8.689750 7.417592 6.431385 42 H 11.926134 12.926469 12.761287 11.554235 10.430772 43 H 11.052195 12.215072 12.324288 11.278335 10.012384 44 H 7.098581 8.256959 8.569977 7.791008 6.554277 45 H 5.418205 6.521691 6.823474 6.103162 4.910152 46 H 6.438663 7.423652 7.301257 6.143079 4.914309 47 H 6.771782 7.924889 8.077517 7.111256 5.801538 48 H 7.828308 8.929715 8.929474 7.816233 6.535098 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654300 5.645107 6.483831 7.257139 7.265031 33 H 3.118530 3.594312 4.004596 4.031075 3.601445 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295131 8.312990 9.599299 10.021861 9.202091 37 H 8.338153 9.150205 10.519409 11.160765 10.513861 38 H 10.060644 10.644279 12.029945 12.855639 12.386500 39 H 8.159259 8.201703 9.487541 10.617606 10.592924 40 H 5.900314 6.136290 7.476967 8.482148 8.319573 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971581 4.907407 4.962241 4.031717 45 H 3.458956 4.487683 5.711456 6.130628 5.424676 46 H 3.320373 3.653663 4.738854 5.444900 5.226983 47 H 4.006635 4.726721 5.642014 5.964144 5.410571 48 H 2.663787 3.188633 3.929215 4.240283 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514551 0.000000 33 H 3.113094 4.158739 0.000000 34 H 4.433457 4.937906 4.899505 0.000000 35 H 2.823116 7.116701 4.801461 3.496261 0.000000 36 H 7.842292 8.677262 8.559022 5.246699 5.201355 37 H 9.136183 8.297912 9.273539 5.652441 6.812391 38 H 11.039097 9.039987 10.892965 7.038730 8.940031 39 H 9.449508 7.313789 9.450603 5.027397 8.081427 40 H 7.127277 6.394544 7.532465 2.767081 5.623230 41 H 3.368335 5.285898 4.134743 3.165039 4.518034 42 H 3.389608 8.044782 4.798038 6.928784 6.055454 43 H 2.134963 8.059024 4.132747 6.554556 4.565498 44 H 2.791906 5.150434 2.706501 3.631943 2.574911 45 H 4.098060 4.579260 3.799997 2.544908 3.017894 46 H 4.248057 7.374727 6.209536 2.666761 3.061480 47 H 4.429976 8.567312 6.828813 3.905827 2.517679 48 H 3.069201 7.874703 5.717747 3.760582 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310152 0.000000 38 H 4.711473 2.459583 0.000000 39 H 6.297346 4.956761 4.300709 0.000000 40 H 4.757470 4.296997 4.956641 2.475662 0.000000 41 H 8.214717 8.816729 10.106716 7.357325 5.450489 42 H 11.084971 12.244110 13.927755 11.594655 9.501862 43 H 9.709108 11.156569 13.133682 11.554001 9.237511 44 H 6.037547 7.109369 9.066317 8.305696 6.107498 45 H 4.817818 5.517147 7.341666 6.676231 4.594655 46 H 5.810667 6.875696 8.450146 6.369333 4.032666 47 H 5.372536 6.960218 8.855902 7.529355 5.142460 48 H 6.701198 8.108442 9.920200 8.081982 5.695531 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961566 4.511422 0.000000 45 H 4.563517 7.189301 6.073254 1.774091 0.000000 46 H 3.492814 6.401557 6.062539 4.763050 4.394182 47 H 4.895077 6.879767 5.990999 4.921324 4.816770 48 H 3.550842 5.138574 4.553021 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0437337272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000020 -0.000014 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2858 2398. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000110 -0.000001117 -0.000000886 2 9 -0.000000066 -0.000000344 -0.000000263 3 9 0.000001059 0.000001379 0.000000581 4 8 0.000000246 0.000000337 0.000000042 5 7 -0.000000553 0.000000432 0.000000308 6 7 -0.000000659 0.000000271 0.000000965 7 7 -0.000001130 0.000000771 0.000000804 8 7 0.000000076 -0.000000426 -0.000000257 9 7 -0.000000241 0.000000180 0.000000138 10 6 -0.000001275 0.000000741 0.000001221 11 6 -0.000000738 0.000000770 0.000000928 12 6 -0.000000633 -0.000000336 0.000000175 13 6 0.000000160 0.000000291 0.000000028 14 6 0.000000261 -0.000000485 -0.000000394 15 6 0.000001007 -0.000000190 -0.000000572 16 6 0.000000122 -0.000000537 -0.000000567 17 6 -0.000000207 -0.000001122 -0.000000757 18 6 -0.000000131 -0.000000630 -0.000000567 19 6 -0.000000257 -0.000000169 0.000000173 20 6 -0.000000180 -0.000000501 -0.000000303 21 6 -0.000000388 -0.000000780 -0.000000342 22 6 -0.000000275 -0.000000679 -0.000000298 23 6 -0.000000339 -0.000000049 -0.000000118 24 6 0.000000089 0.000000060 0.000000083 25 6 0.000000216 -0.000000188 -0.000000112 26 6 0.000000336 0.000000252 0.000000221 27 6 0.000000664 0.000000730 0.000000227 28 6 0.000000687 0.000000963 0.000000477 29 6 0.000000668 0.000000765 0.000000262 30 6 0.000000442 0.000000303 -0.000000008 31 6 0.000000147 0.000000161 0.000000018 32 1 -0.000001124 0.000000997 0.000001310 33 1 -0.000000714 0.000000413 0.000000747 34 1 0.000000148 0.000000198 0.000000099 35 1 0.000000137 -0.000000584 -0.000000552 36 1 -0.000000362 -0.000001440 -0.000000903 37 1 -0.000000682 -0.000001057 -0.000000571 38 1 -0.000000688 -0.000000805 -0.000000370 39 1 0.000000291 0.000000395 0.000000178 40 1 0.000000340 0.000000127 -0.000000137 41 1 0.000000684 0.000000903 0.000000407 42 1 0.000000806 0.000000921 0.000000376 43 1 0.000000317 0.000000123 -0.000000033 44 1 -0.000000585 -0.000000260 0.000000035 45 1 -0.000000611 -0.000000225 0.000000139 46 1 0.000000998 0.000000020 -0.000000483 47 1 0.000000995 -0.000000515 -0.000000885 48 1 0.000001053 -0.000000060 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001440 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000055 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= 9.09D-12 DEPred=-2.14D-11 R=-4.25D-01 Trust test=-4.25D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-6.12662777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86940 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11005 0.00000 0.00000 0.00001 0.00001 -3.11004 D5 1.22780 -0.00000 0.00000 0.00001 0.00001 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00001 0.00001 -2.97791 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 -0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55025 -0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63917 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 -0.00000 0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 -0.00000 0.00000 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D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.251025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961286 7.972147 6.683889 2 9 0 -2.022718 10.800281 2.799956 3 9 0 2.363366 9.401680 -0.057871 4 8 0 1.083671 8.433648 4.451401 5 7 0 1.115798 11.188038 5.100697 6 7 0 2.092484 10.915208 5.989029 7 7 0 2.736806 12.567198 4.584378 8 7 0 -0.483742 7.382289 6.488683 9 7 0 3.757604 4.217028 11.984184 10 6 0 3.038562 11.767005 5.638109 11 6 0 1.518601 12.169529 4.271782 12 6 0 -0.113289 10.433297 5.104931 13 6 0 -0.057444 9.194437 4.170708 14 6 0 -1.348429 8.333688 4.370285 15 6 0 -1.349775 7.107163 3.450946 16 6 0 -1.467934 7.888965 5.800947 17 6 0 -2.181497 7.280205 8.044549 18 6 0 -0.860939 7.037300 7.767576 19 6 0 2.977488 4.699672 11.271012 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110903 6.377421 10.061345 22 6 0 0.818117 5.803929 10.912879 23 6 0 2.015366 5.291655 10.394971 24 6 0 2.267369 5.364751 9.019359 25 6 0 1.329193 5.937559 8.175648 26 6 0 0.054298 9.652226 2.721914 27 6 0 1.172049 9.309959 1.960960 28 6 0 1.278452 9.746386 0.649450 29 6 0 0.303700 10.525246 0.045851 30 6 0 -0.815978 10.874530 0.793109 31 6 0 -0.919921 10.436966 2.102816 32 1 0 3.979972 11.816143 6.168285 33 1 0 0.898759 12.558111 3.475570 34 1 0 0.937439 8.020063 5.322185 35 1 0 -2.212719 8.960728 4.132438 36 1 0 -2.731541 7.071933 8.950880 37 1 0 -1.022411 6.792087 10.479770 38 1 0 0.628997 5.756752 11.979934 39 1 0 3.195402 4.970018 8.619768 40 1 0 1.519384 5.989268 7.109468 41 1 0 1.954084 8.706430 2.404515 42 1 0 0.422943 10.848265 -0.982147 43 1 0 -1.610940 11.481365 0.373715 44 1 0 -0.936754 11.089831 4.817267 45 1 0 -0.268735 10.108205 6.135433 46 1 0 -0.459623 6.501012 3.633324 47 1 0 -2.235843 6.493271 3.632621 48 1 0 -1.352879 7.413207 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895323 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786256 0.000000 5 N 5.428726 3.910760 5.599850 2.830068 0.000000 6 N 5.889400 5.207522 6.239323 3.088713 1.348142 7 N 7.615162 5.381378 5.631202 4.453850 2.190053 8 N 2.554264 5.259071 7.418985 2.777167 4.355314 9 N 9.345454 12.692572 13.184673 9.037290 10.146749 10 C 7.175847 5.882706 6.204422 4.042419 2.078711 11 C 6.595882 4.072106 5.207736 3.765400 1.346356 12 C 4.081844 3.015545 5.818297 2.420415 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435504 3.840994 15 C 3.714443 3.809955 5.600359 2.946545 5.045222 16 C 1.736837 4.217759 7.161908 2.937455 4.248518 17 C 1.714133 6.318379 9.529200 4.990237 5.899964 18 C 2.541608 6.339323 8.787723 4.090026 5.314919 19 C 8.186564 11.574899 12.281272 8.002263 9.145358 20 C 3.981020 7.626404 9.492823 4.770565 6.023319 21 C 4.698409 8.714614 10.847428 6.093156 7.018181 22 C 6.072019 9.942505 11.648561 6.981164 7.928349 23 C 6.761970 10.214468 11.237230 6.787209 7.975331 24 C 6.292199 9.307568 9.934895 5.628989 7.112855 25 C 4.977259 7.986204 8.992247 4.490074 6.088382 26 C 5.254870 2.374472 3.622399 2.352800 3.023923 27 C 6.417184 3.623743 2.345918 2.641595 3.659001 28 C 7.585364 4.078369 1.340210 4.026916 4.681711 29 C 7.825726 3.615655 2.348484 4.938826 5.162389 30 C 6.908506 2.342898 3.605784 4.790581 4.731316 31 C 5.588268 1.354314 4.064524 3.680151 3.700750 32 H 7.951303 6.957723 6.870813 4.772581 3.120538 33 H 6.798847 3.475838 4.959167 4.242362 2.136643 34 H 4.129962 4.780563 5.734731 0.975039 3.180713 35 H 2.836820 2.279379 6.220425 3.353466 4.120371 36 H 2.449983 7.227508 10.608647 6.054371 6.824093 37 H 4.422725 8.720423 11.371691 6.593295 7.268477 38 H 6.770982 10.804665 12.696547 8.003206 8.778369 39 H 7.117950 9.751460 9.779230 5.816479 7.441263 40 H 4.918264 7.366426 7.982958 3.637329 5.587956 41 H 6.558435 4.511712 2.591184 2.240931 3.759056 42 H 8.859637 4.504206 2.590779 5.982507 6.131597 43 H 7.345498 2.553445 4.506269 5.759951 5.464933 44 H 4.159683 2.309265 6.124347 3.357273 2.074354 45 H 3.480428 3.831558 6.766398 2.732966 2.038050 46 H 4.210523 4.649891 5.477962 2.605012 5.157844 47 H 3.467503 4.391935 6.575052 3.931238 5.952275 48 H 4.608120 3.475543 4.880062 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400922 6.393871 0.000000 9 N 9.142216 11.203771 7.629444 0.000000 10 C 1.320517 1.357098 5.688219 9.888975 0.000000 11 C 2.202635 1.319046 5.642844 11.302059 2.083065 12 C 2.424727 3.598270 3.370557 10.047383 3.463700 13 C 3.299929 4.399372 2.972982 10.018962 4.284463 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913522 3.170734 10.356368 6.764268 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975393 8.007171 2.305106 7.757363 7.291868 18 C 5.188845 7.325046 1.377267 6.860368 6.489288 19 C 8.204600 10.327970 6.484382 1.161955 9.037728 20 C 5.575144 7.814141 2.460772 5.391484 6.785919 21 C 6.483069 8.741851 3.729971 4.830108 7.650605 22 C 7.210651 9.459023 4.874379 3.508066 8.265099 23 C 7.144413 9.339004 5.086785 2.591488 8.099681 24 C 6.326220 8.471404 4.247751 3.511161 7.281240 25 C 5.490074 7.670118 2.867025 4.833461 6.583577 26 C 4.052575 4.377406 4.430649 11.359819 4.677854 27 C 4.432760 4.465466 5.192093 11.536379 4.800247 28 C 5.526292 5.056426 6.541477 12.852867 5.662828 29 C 6.218776 5.539657 7.211680 13.937246 6.347818 30 C 5.954694 5.464532 6.689222 13.801454 6.255239 31 C 4.940238 4.905883 5.362568 12.578088 5.471462 32 H 2.099149 2.149025 6.299719 9.571869 1.081551 33 H 3.231344 2.146615 6.146486 12.253292 3.143435 34 H 3.187581 4.945555 1.946080 8.173043 4.307447 35 H 5.079537 6.140739 3.321554 10.945197 6.141514 36 H 6.842115 8.897589 3.348333 7.711058 8.143232 37 H 6.846127 9.068587 4.070292 5.634068 8.042573 38 H 8.040051 10.272258 5.833901 3.486968 9.063547 39 H 6.594126 8.614629 4.888423 3.493187 7.423875 40 H 5.084163 7.150340 2.517617 5.649187 6.152646 41 H 4.212671 4.502221 4.937284 10.732076 4.582505 42 H 7.168622 6.268564 8.285431 14.940516 7.177280 43 H 6.750380 6.149115 7.447539 14.710365 7.029460 44 H 3.252660 3.966344 4.092031 10.983492 4.115274 45 H 2.499608 4.181590 2.757106 9.226335 3.733251 46 H 5.616736 6.922448 2.988362 9.630080 6.632281 47 H 6.621224 7.907317 3.466598 10.528593 7.723575 48 H 6.082927 6.931979 4.178291 11.320453 6.979494 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199304 4.781300 4.814824 3.912039 4.671499 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340036 8.969276 8.934654 8.918502 9.256061 20 C 7.357553 5.361035 5.284903 4.931625 5.474770 21 C 8.350020 6.404387 6.529781 6.143828 6.764962 22 C 9.225818 7.485374 7.597304 7.341604 7.878999 23 C 9.222005 7.678032 7.633460 7.540950 7.927152 24 C 8.330975 6.832308 6.601566 6.595641 6.864908 25 C 7.356188 5.632204 5.345051 5.233726 5.555867 26 C 3.298952 2.513350 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620879 3.664964 28 C 4.364697 4.718062 3.806379 4.768735 4.660628 29 C 4.694480 5.077069 4.349244 5.121834 5.100190 30 C 4.385024 4.390930 3.847890 4.419906 4.641345 31 C 3.694939 3.108596 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211946 6.614542 7.613451 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319625 2.641008 1.922198 2.495930 3.092939 35 H 4.923268 2.742592 2.168247 1.093959 2.155181 36 H 8.120538 5.739802 5.874169 4.948421 5.670961 37 H 8.597252 6.555441 6.819583 6.309408 7.043495 38 H 10.066316 8.347857 8.559959 8.273909 8.859052 39 H 8.576107 7.290331 6.944124 7.072396 7.207132 40 H 6.800595 5.141321 4.625560 4.606928 4.781898 41 H 3.958458 3.814230 2.720999 3.861319 3.816825 42 H 5.527203 6.124726 5.433032 6.173280 6.065533 43 H 5.046040 5.072063 4.696866 5.094051 5.354550 44 H 2.737164 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177099 2.725876 4.169097 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379527 28 C 6.126220 8.528821 7.910997 11.881651 8.759516 29 C 6.573416 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207752 7.960499 12.739925 9.094976 31 C 4.524246 6.845503 6.606869 11.496180 7.764935 32 H 6.725872 7.877741 6.987811 8.814021 7.070923 33 H 5.727961 7.630193 7.210909 11.262553 8.065111 34 H 2.456058 4.205522 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774274 4.029567 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783467 6.917245 42 H 7.638275 10.049647 9.629614 13.945279 10.622947 43 H 6.510041 8.764530 8.659181 13.630705 9.868274 44 H 3.390475 5.145676 5.013290 9.889704 6.133421 45 H 2.544599 3.911645 3.527755 8.134148 4.477007 46 H 2.764362 4.799052 4.188162 8.566962 5.082366 47 H 2.690591 4.481889 4.391376 9.420235 5.574248 48 H 3.434104 5.704711 5.401272 10.236035 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038588 9.082111 9.040807 7.933344 6.720665 27 C 8.709878 9.620518 9.380325 8.159987 7.072490 28 C 10.092770 11.004220 10.740711 9.499056 8.435248 29 C 10.848339 11.859501 11.722822 10.536154 9.391065 30 C 10.325760 11.436390 11.462145 10.369951 9.136593 31 C 8.970652 10.104604 10.190681 9.150123 7.885587 32 H 7.840336 8.285845 8.018323 7.258244 6.753806 33 H 9.088057 10.046843 10.095856 9.184287 8.130665 34 H 5.124152 6.015094 5.859975 4.742204 3.554230 35 H 6.800224 8.070051 8.399888 7.542164 6.167029 36 H 2.929714 4.249394 5.271424 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061302 8.689755 7.417623 6.431416 42 H 11.926113 12.926452 12.761292 11.554262 10.430798 43 H 11.052174 12.215056 12.324293 11.278361 10.012409 44 H 7.098534 8.256926 8.569985 7.791054 6.554323 45 H 5.418159 6.521659 6.823485 6.103213 4.910208 46 H 6.438659 7.423643 7.301232 6.143041 4.914271 47 H 6.771800 7.924899 8.077502 7.111218 5.801499 48 H 7.828306 8.929708 8.929455 7.816206 6.535072 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654284 5.645083 6.483799 7.257106 7.265004 33 H 3.118538 3.594332 4.004613 4.031080 3.601438 34 H 3.194574 3.607867 4.993088 5.875139 5.633380 35 H 2.758100 4.036574 4.993670 5.047799 4.094465 36 H 7.295123 8.312987 9.599296 10.021856 9.202084 37 H 8.338107 9.150161 10.519365 11.160722 10.513817 38 H 10.060613 10.644248 12.029915 12.855609 12.386471 39 H 8.159308 8.201754 9.487590 10.617653 10.592970 40 H 5.900371 6.136347 7.477019 8.482197 8.319620 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962247 4.031723 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320382 3.653675 4.738867 5.444913 5.226994 47 H 4.006636 4.726723 5.642015 5.964145 5.410571 48 H 2.663787 3.188630 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514531 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937926 4.899527 0.000000 35 H 2.823114 7.116705 4.801452 3.496261 0.000000 36 H 7.842283 8.677256 8.558986 5.246693 5.201356 37 H 9.136138 8.297824 9.273443 5.652400 6.812376 38 H 11.039068 9.039941 10.892909 7.038703 8.940023 39 H 9.449554 7.314011 9.450741 5.027448 8.081440 40 H 7.127327 6.394748 7.532602 2.767159 5.623244 41 H 3.368335 5.285878 4.134769 3.165037 4.518034 42 H 3.389609 8.044745 4.798043 6.928783 6.055452 43 H 2.134963 8.058996 4.132732 6.554556 4.565496 44 H 2.791911 5.150434 2.706493 3.631944 2.574910 45 H 4.098064 4.579262 3.799994 2.544909 3.017908 46 H 4.248066 7.374731 6.209552 2.666749 3.061480 47 H 4.429976 8.567317 6.828812 3.905821 2.517676 48 H 3.069206 7.874692 5.717750 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475665 0.000000 41 H 8.214715 8.816687 10.106686 7.357378 5.450552 42 H 11.084966 12.244067 13.927725 11.594701 9.501909 43 H 9.709099 11.156525 13.133653 11.554045 9.237556 44 H 6.037509 7.109281 9.066262 8.305771 6.107581 45 H 4.817790 5.517058 7.341612 6.676311 4.594753 46 H 5.810677 6.875702 8.450143 6.369284 4.032608 47 H 5.372564 6.960256 8.855924 7.529300 5.142393 48 H 6.701213 8.108447 9.920198 8.081947 5.695494 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511429 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492824 6.401571 6.062549 4.763050 4.394181 47 H 4.895080 6.879768 5.990998 4.921319 4.816776 48 H 3.550836 5.138577 4.553028 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434855475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000025 0.000017 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3462 3387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1102 310. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000084 -0.000001213 -0.000000805 2 9 -0.000000066 -0.000000307 -0.000000176 3 9 0.000000964 0.000001392 0.000000646 4 8 0.000000318 0.000000393 0.000000273 5 7 -0.000001019 0.000000078 0.000000796 6 7 -0.000000915 0.000000604 0.000000638 7 7 -0.000000958 0.000000835 0.000001547 8 7 0.000000173 -0.000000343 -0.000000541 9 7 -0.000000272 0.000000027 0.000000250 10 6 -0.000000691 0.000000920 0.000000828 11 6 -0.000000667 0.000000397 0.000000603 12 6 -0.000000388 0.000000125 0.000000112 13 6 0.000000006 -0.000000224 0.000000012 14 6 0.000000392 -0.000000177 -0.000000428 15 6 0.000000746 -0.000000255 -0.000000612 16 6 0.000000028 -0.000000597 -0.000000502 17 6 -0.000000334 -0.000001089 -0.000000764 18 6 -0.000000125 -0.000000729 -0.000000345 19 6 -0.000000271 0.000000198 -0.000000121 20 6 -0.000000111 -0.000000517 -0.000000405 21 6 -0.000000471 -0.000000813 -0.000000309 22 6 -0.000000549 -0.000000615 -0.000000289 23 6 -0.000000023 -0.000000367 0.000000035 24 6 0.000000126 0.000000069 0.000000096 25 6 0.000000172 -0.000000030 -0.000000159 26 6 0.000000253 0.000000361 -0.000000021 27 6 0.000000552 0.000000740 0.000000348 28 6 0.000000858 0.000000970 0.000000243 29 6 0.000000671 0.000000730 0.000000317 30 6 0.000000368 0.000000315 0.000000115 31 6 0.000000258 0.000000070 -0.000000137 32 1 -0.000001211 0.000000965 0.000001312 33 1 -0.000000775 0.000000469 0.000000656 34 1 0.000000218 0.000000190 0.000000075 35 1 0.000000230 -0.000000559 -0.000000520 36 1 -0.000000406 -0.000001367 -0.000000944 37 1 -0.000000651 -0.000001146 -0.000000558 38 1 -0.000000728 -0.000000836 -0.000000308 39 1 0.000000322 0.000000434 0.000000149 40 1 0.000000395 0.000000121 -0.000000071 41 1 0.000000646 0.000000914 0.000000419 42 1 0.000000827 0.000000936 0.000000333 43 1 0.000000307 0.000000140 -0.000000038 44 1 -0.000000668 -0.000000299 0.000000077 45 1 -0.000000657 -0.000000344 0.000000065 46 1 0.000001084 0.000000012 -0.000000454 47 1 0.000001084 -0.000000493 -0.000000890 48 1 0.000001048 -0.000000087 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001547 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 0.000000279 RMS 0.000000058 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 4.41D-11 DEPred=-3.25D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-6.06972553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635443D-03 Quartic linear search produced a step of -0.81561. Iteration 1 RMS(Cart)= 0.00004185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R6 1.84256 0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 -0.00000 0.00000 2.49263 R13 2.46270 0.00000 -0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 0.00000 -0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 -0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 -0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 0.00000 -0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 -0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 -0.00000 0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 -0.00000 0.00000 -0.00000 1.56385 A2 1.86224 0.00000 -0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A4 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 -0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 -0.00000 0.00000 -0.00000 2.01239 A10 2.12075 0.00000 -0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 0.00000 2.15002 A12 1.92856 0.00000 -0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 0.00000 2.14580 A14 2.20880 -0.00000 -0.00000 0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A17 1.85453 0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 0.00000 1.92668 A19 1.91292 -0.00000 -0.00000 0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 0.00000 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D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 -0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 -0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.718362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972131 6.683886 2 9 0 -2.022716 10.800294 2.799958 3 9 0 2.363350 9.401659 -0.057882 4 8 0 1.083662 8.433641 4.451396 5 7 0 1.115814 11.188023 5.100700 6 7 0 2.092488 10.915186 5.989044 7 7 0 2.736848 12.567155 4.584386 8 7 0 -0.483746 7.382301 6.488686 9 7 0 3.757622 4.217069 11.984186 10 6 0 3.038583 11.766966 5.638127 11 6 0 1.518640 12.169501 4.271781 12 6 0 -0.113282 10.433299 5.104928 13 6 0 -0.057449 9.194437 4.170706 14 6 0 -1.348439 8.333698 4.370288 15 6 0 -1.349802 7.107176 3.450945 16 6 0 -1.467942 7.888971 5.800949 17 6 0 -2.181506 7.280190 8.044545 18 6 0 -0.860945 7.037300 7.767576 19 6 0 2.977504 4.699706 11.271013 20 6 0 0.126034 6.446918 8.681544 21 6 0 -0.110933 6.377363 10.061337 22 6 0 0.818092 5.803880 10.912871 23 6 0 2.015376 5.291679 10.394972 24 6 0 2.267407 5.364838 9.019369 25 6 0 1.329226 5.937636 8.175658 26 6 0 0.054291 9.652224 2.721910 27 6 0 1.172038 9.309948 1.960954 28 6 0 1.278440 9.746373 0.649443 29 6 0 0.303693 10.525240 0.045846 30 6 0 -0.815980 10.874533 0.793108 31 6 0 -0.919923 10.436971 2.102815 32 1 0 3.979988 11.816094 6.168311 33 1 0 0.898812 12.558086 3.475560 34 1 0 0.937431 8.020063 5.322183 35 1 0 -2.212725 8.960746 4.132448 36 1 0 -2.731552 7.071912 8.950873 37 1 0 -1.022470 6.791970 10.479758 38 1 0 0.628949 5.756654 11.979920 39 1 0 3.195467 4.970161 8.619784 40 1 0 1.519439 5.989392 7.109484 41 1 0 1.954070 8.706413 2.404507 42 1 0 0.422935 10.848258 -0.982152 43 1 0 -1.610939 11.481374 0.373715 44 1 0 -0.936738 11.089843 4.817260 45 1 0 -0.268738 10.108209 6.135428 46 1 0 -0.459649 6.501021 3.633310 47 1 0 -2.235869 6.493286 3.632630 48 1 0 -1.352918 7.413223 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895338 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428746 3.910769 5.599858 2.830062 0.000000 6 N 5.889408 5.207530 6.239346 3.088714 1.348142 7 N 7.615182 5.381396 5.631209 4.453835 2.190053 8 N 2.554263 5.259070 7.418983 2.777163 4.355298 9 N 9.345456 12.692565 13.184664 9.037282 10.146711 10 C 7.175858 5.882720 6.204444 4.042412 2.078711 11 C 6.595908 4.072123 5.207730 3.765384 1.346356 12 C 4.081868 3.015544 5.818298 2.420416 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875934 2.435505 3.840992 15 C 3.714427 3.809950 5.600358 2.946550 5.045223 16 C 1.736837 4.217763 7.161907 2.937454 4.248516 17 C 1.714133 6.318389 9.529200 4.990239 5.899975 18 C 2.541609 6.339327 8.787722 4.090026 5.314914 19 C 8.186566 11.574893 12.281262 8.002255 9.145322 20 C 3.981020 7.626405 9.492820 4.770563 6.023303 21 C 4.698408 8.714634 10.847443 6.093174 7.018210 22 C 6.072019 9.942520 11.648573 6.981177 7.928365 23 C 6.761972 10.214464 11.237223 6.787202 7.975300 24 C 6.292202 9.307546 9.934868 5.628959 7.112779 25 C 4.977262 7.986182 8.992221 4.490041 6.088306 26 C 5.254877 2.374472 3.622399 2.352800 3.023929 27 C 6.417188 3.623743 2.345918 2.641595 3.659007 28 C 7.585368 4.078370 1.340210 4.026916 4.681719 29 C 7.825733 3.615655 2.348484 4.938826 5.162399 30 C 6.908515 2.342898 3.605784 4.790581 4.731327 31 C 5.588279 1.354314 4.064524 3.680152 3.700760 32 H 7.951309 6.957737 6.870843 4.772577 3.120538 33 H 6.798881 3.475859 4.959144 4.242343 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180700 35 H 2.836821 2.279379 6.220428 3.353466 4.120370 36 H 2.449981 7.227519 10.608647 6.054375 6.824106 37 H 4.422723 8.720463 11.371724 6.593332 7.268549 38 H 6.770981 10.804690 12.696569 8.003230 8.778409 39 H 7.117954 9.751423 9.779185 5.816431 7.441150 40 H 4.918271 7.366387 7.982911 3.637263 5.587834 41 H 6.558436 4.511712 2.591184 2.240931 3.759058 42 H 8.859643 4.504206 2.590779 5.982507 6.131608 43 H 7.345509 2.553446 4.506269 5.759951 5.464945 44 H 4.159720 2.309262 6.124340 3.357273 2.074354 45 H 3.480447 3.831551 6.766401 2.732971 2.038050 46 H 4.210513 4.649882 5.477948 2.605014 5.157840 47 H 3.467475 4.391935 6.575053 3.931239 5.952274 48 H 4.608104 3.475533 4.880069 3.343440 5.256164 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400898 6.393848 0.000000 9 N 9.142165 11.203703 7.629444 0.000000 10 C 1.320518 1.357098 5.688193 9.888905 0.000000 11 C 2.202635 1.319046 5.642828 11.302009 2.083065 12 C 2.424726 3.598270 3.370552 10.047368 3.463700 13 C 3.299933 4.399369 2.972978 10.018954 4.284465 14 C 4.596132 5.887068 2.477996 10.049376 5.713204 15 C 5.726452 6.913521 3.170744 10.356385 6.764268 16 C 4.676539 6.406691 1.303203 8.889421 5.947614 17 C 5.975392 8.007178 2.305106 7.757366 7.291868 18 C 5.188829 7.325033 1.377267 6.860369 6.489269 19 C 8.204550 10.327906 6.484383 1.161955 9.037660 20 C 5.575116 7.814112 2.460772 5.391485 6.785885 21 C 6.483091 8.741874 3.729976 4.830108 7.650624 22 C 7.210659 9.459029 4.874383 3.508066 8.265101 23 C 7.144367 9.338950 5.086785 2.591488 8.099622 24 C 6.326123 8.471294 4.247747 3.511162 7.281123 25 C 5.489977 7.670016 2.867019 4.833462 6.583468 26 C 4.052589 4.377413 4.430647 11.359812 4.677867 27 C 4.432778 4.465470 5.192090 11.536370 4.800263 28 C 5.526313 5.056436 6.541476 12.852858 5.662849 29 C 6.218797 5.539675 7.211678 13.937238 6.347842 30 C 5.954711 5.464554 6.689221 13.801446 6.255261 31 C 4.940251 4.905900 5.362567 12.578080 5.471479 32 H 2.099149 2.149025 6.299689 9.571783 1.081551 33 H 3.231344 2.146615 6.146475 12.253248 3.143435 34 H 3.187569 4.945533 1.946077 8.173036 4.307428 35 H 5.079531 6.140741 3.321553 10.945195 6.141512 36 H 6.842116 8.897601 3.348333 7.711064 8.143235 37 H 6.846195 9.068662 4.070303 5.634066 8.042644 38 H 8.040087 10.272297 5.833907 3.486967 9.063582 39 H 6.593988 8.614469 4.888415 3.493189 7.423708 40 H 5.084016 7.150186 2.517605 5.649187 6.152483 41 H 4.212688 4.502215 4.937281 10.732067 4.582515 42 H 7.168644 6.268585 8.285430 14.940507 7.177307 43 H 6.750397 6.149140 7.447539 14.710357 7.029484 44 H 3.252659 3.966347 4.092034 10.983482 4.115275 45 H 2.499606 4.181590 2.757099 9.226325 3.733250 46 H 5.616738 6.922436 2.988379 9.630106 6.632277 47 H 6.621221 7.907316 3.466603 10.528608 7.723572 48 H 6.082938 6.931986 4.178301 11.320474 6.979505 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368275 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558299 1.532824 0.000000 16 C 5.438839 2.965325 2.520204 1.502949 2.479451 17 C 7.199319 4.781317 4.814831 3.912039 4.671491 18 C 6.650000 4.379669 4.270401 3.668769 4.344787 19 C 10.339989 8.969261 8.934647 8.918503 9.256077 20 C 7.357535 5.361034 5.284902 4.931626 5.474778 21 C 8.350050 6.404421 6.529801 6.143835 6.764962 22 C 9.225832 7.485398 7.597318 7.341610 7.879003 23 C 9.221966 7.678021 7.633454 7.540952 7.927167 24 C 8.330887 6.832263 6.601539 6.595637 6.864932 25 C 7.356104 5.632157 5.345022 5.233722 5.555891 26 C 3.298954 2.513351 1.523503 2.534426 2.996705 27 C 3.692844 3.577505 2.531399 3.620878 3.664963 28 C 4.364697 4.718062 3.806380 4.768735 4.660626 29 C 4.694487 5.077069 4.349244 5.121834 5.100186 30 C 4.385038 4.390930 3.847890 4.419906 4.641340 31 C 3.694951 3.108596 2.562016 3.122309 3.617981 32 H 3.127292 4.449468 5.211948 6.614538 7.613452 33 H 1.081274 2.862498 3.565361 4.867867 5.896549 34 H 4.319605 2.641005 1.922197 2.495932 3.092949 35 H 4.923272 2.742588 2.168246 1.093959 2.155181 36 H 8.120557 5.739821 5.874176 4.948420 5.670951 37 H 8.597329 6.555509 6.819623 6.309422 7.043488 38 H 10.066358 8.347899 8.559983 8.273918 8.859051 39 H 8.575977 7.290261 6.944081 7.072389 7.207163 40 H 6.800464 5.141238 4.625506 4.606918 4.781934 41 H 3.958445 3.814230 2.720998 3.861318 3.816826 42 H 5.527211 6.124726 5.433032 6.173281 6.065529 43 H 5.046058 5.072062 4.696866 5.094052 5.354544 44 H 2.737168 1.091734 2.187178 2.822343 4.230730 45 H 3.304063 1.091687 2.177098 2.725870 4.169095 46 H 6.037627 4.212890 2.775797 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862121 4.238383 2.824823 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028171 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940818 3.761741 2.452864 2.422912 25 C 4.155850 3.760968 2.484479 3.718940 1.401057 26 C 3.860924 6.241456 5.756234 10.303386 6.767301 27 C 4.871779 7.237144 6.558568 10.544726 7.379525 28 C 6.126220 8.528823 7.910997 11.881642 8.759514 29 C 6.573417 8.982524 8.552615 12.926348 9.551939 30 C 5.866609 8.207759 7.960502 12.739918 9.094976 31 C 4.524249 6.845511 6.606872 11.496173 7.764935 32 H 6.725860 7.877734 6.987786 8.813939 7.070880 33 H 5.727966 7.630214 7.210911 11.262512 8.065099 34 H 2.456058 4.205525 3.190600 7.111627 3.797164 35 H 2.118325 4.257904 4.329100 9.800716 5.699420 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826294 2.740800 2.728041 4.582951 2.161411 38 H 6.864649 5.070206 4.647975 2.671216 3.407150 39 H 6.181639 5.880389 4.631824 2.673887 3.406765 40 H 3.774269 4.029577 2.682802 4.594298 2.149949 41 H 4.890214 7.137726 6.282735 9.783458 6.917241 42 H 7.638276 10.049651 9.629616 13.945271 10.622945 43 H 6.510044 8.764538 8.659184 13.630698 9.868274 44 H 3.390488 5.145705 5.013305 9.889695 6.133427 45 H 2.544599 3.911662 3.527761 8.134139 4.477007 46 H 2.764365 4.799051 4.188173 8.566987 5.082383 47 H 2.690586 4.481871 4.391372 9.420249 5.574250 48 H 3.434104 5.704704 5.401276 10.236055 6.523413 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038606 9.082124 9.040801 7.933318 6.720638 27 C 8.709895 9.620530 9.380318 8.159960 7.072463 28 C 10.092787 11.004233 10.740704 9.499030 8.435222 29 C 10.848357 11.859514 11.722816 10.536129 9.391041 30 C 10.325778 11.436403 11.462139 10.369927 9.136569 31 C 8.970672 10.104619 10.190676 9.150099 7.885563 32 H 7.840349 8.285840 8.018252 7.258111 6.753684 33 H 9.088090 10.046861 10.095824 9.184209 8.130592 34 H 5.124169 6.015106 5.859969 4.742176 3.554197 35 H 6.800229 8.070055 8.399887 7.542157 6.167021 36 H 2.929705 4.249390 5.271431 5.282839 4.286894 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265334 9.061314 8.689747 7.417594 6.431387 42 H 11.926130 12.926464 12.761285 11.554237 10.430774 43 H 11.052193 12.215070 12.324288 11.278338 10.012388 44 H 7.098575 8.256955 8.569980 7.791017 6.554286 45 H 5.418198 6.521687 6.823478 6.103172 4.910163 46 H 6.438666 7.423654 7.301256 6.143075 4.914306 47 H 6.771784 7.924890 8.077513 7.111248 5.801530 48 H 7.828310 8.929716 8.929473 7.816231 6.535096 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654299 5.645104 6.483827 7.257136 7.265029 33 H 3.118531 3.594313 4.004596 4.031075 3.601445 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758101 4.036576 4.993673 5.047803 4.094468 36 H 7.295129 8.312989 9.599298 10.021860 9.202090 37 H 8.338145 9.150197 10.519400 11.160758 10.513855 38 H 10.060638 10.644271 12.029938 12.855633 12.386495 39 H 8.159265 8.201709 9.487546 10.617611 10.592930 40 H 5.900322 6.136297 7.476972 8.482153 8.319579 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727522 3.971580 4.907405 4.962240 4.031716 45 H 3.458956 4.487682 5.711456 6.130628 5.424676 46 H 3.320372 3.653663 4.738853 5.444899 5.226981 47 H 4.006637 4.726724 5.642017 5.964146 5.410573 48 H 2.663789 3.188638 3.929219 4.240286 3.854504 31 32 33 34 35 31 C 0.000000 32 H 6.514550 0.000000 33 H 3.113094 4.158738 0.000000 34 H 4.433457 4.937908 4.899507 0.000000 35 H 2.823117 7.116701 4.801460 3.496261 0.000000 36 H 7.842290 8.677251 8.559013 5.246696 5.201355 37 H 9.136177 8.297890 9.273522 5.652433 6.812389 38 H 11.039093 9.039971 10.892954 7.038724 8.940029 39 H 9.449514 7.313822 9.450623 5.027404 8.081428 40 H 7.127284 6.394573 7.532484 2.767092 5.623232 41 H 3.368335 5.285894 4.134744 3.165038 4.518035 42 H 3.389608 8.044778 4.798038 6.928784 6.055455 43 H 2.134963 8.059022 4.132747 6.554556 4.565499 44 H 2.791906 5.150434 2.706499 3.631943 2.574911 45 H 4.098060 4.579261 3.799997 2.544910 3.017894 46 H 4.248055 7.374728 6.209536 2.666761 3.061480 47 H 4.429977 8.567312 6.828814 3.905826 2.517680 48 H 3.069201 7.874705 5.717748 3.760583 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310156 0.000000 38 H 4.711475 2.459583 0.000000 39 H 6.297343 4.956761 4.300709 0.000000 40 H 4.757467 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816720 10.106708 7.357330 5.450497 42 H 11.084970 12.244103 13.927749 11.594660 9.501867 43 H 9.709107 11.156563 13.133678 11.554007 9.237517 44 H 6.037540 7.109357 9.066310 8.305710 6.107512 45 H 4.817808 5.517132 7.341658 6.676247 4.594672 46 H 5.810674 6.875702 8.450149 6.369327 4.032659 47 H 5.372543 6.960224 8.855905 7.529344 5.142447 48 H 6.701202 8.108444 9.920201 8.081979 5.695527 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456331 5.961565 4.511422 0.000000 45 H 4.563516 7.189301 6.073255 1.774091 0.000000 46 H 3.492814 6.401556 6.062536 4.763050 4.394184 47 H 4.895080 6.879770 5.991000 4.921324 4.816770 48 H 3.550848 5.138576 4.553019 4.418675 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0438339332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= -0.000014 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000019 -0.000014 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 310. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3140 1527. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000006 -0.000001121 -0.000000769 2 9 -0.000000052 -0.000000338 -0.000000214 3 9 0.000001029 0.000001381 0.000000607 4 8 0.000000287 0.000000375 0.000000134 5 7 -0.000000876 0.000000261 0.000000548 6 7 -0.000000701 0.000000342 0.000000789 7 7 -0.000001025 0.000000782 0.000001271 8 7 0.000000252 -0.000000390 -0.000000421 9 7 -0.000000238 0.000000101 0.000000201 10 6 -0.000001035 0.000000925 0.000000943 11 6 -0.000000587 0.000000602 0.000000757 12 6 -0.000000546 -0.000000140 0.000000154 13 6 0.000000114 0.000000066 0.000000028 14 6 0.000000309 -0.000000366 -0.000000429 15 6 0.000000919 -0.000000181 -0.000000588 16 6 -0.000000008 -0.000000527 -0.000000560 17 6 -0.000000369 -0.000001144 -0.000000835 18 6 -0.000000250 -0.000000638 -0.000000385 19 6 -0.000000427 0.000000094 -0.000000109 20 6 -0.000000142 -0.000000526 -0.000000286 21 6 -0.000000379 -0.000000727 -0.000000235 22 6 -0.000000269 -0.000000709 -0.000000346 23 6 -0.000000180 -0.000000208 0.000000022 24 6 0.000000132 0.000000023 0.000000249 25 6 0.000000225 -0.000000232 -0.000000175 26 6 0.000000260 0.000000323 0.000000128 27 6 0.000000661 0.000000736 0.000000242 28 6 0.000000736 0.000000981 0.000000376 29 6 0.000000669 0.000000748 0.000000295 30 6 0.000000431 0.000000304 0.000000024 31 6 0.000000166 0.000000130 -0.000000060 32 1 -0.000001190 0.000000971 0.000001309 33 1 -0.000000788 0.000000440 0.000000672 34 1 0.000000155 0.000000156 0.000000125 35 1 0.000000148 -0.000000597 -0.000000563 36 1 -0.000000352 -0.000001416 -0.000000960 37 1 -0.000000644 -0.000001075 -0.000000589 38 1 -0.000000706 -0.000000789 -0.000000384 39 1 0.000000267 0.000000408 0.000000148 40 1 0.000000348 0.000000128 -0.000000138 41 1 0.000000664 0.000000905 0.000000413 42 1 0.000000812 0.000000927 0.000000359 43 1 0.000000312 0.000000127 -0.000000033 44 1 -0.000000659 -0.000000285 0.000000053 45 1 -0.000000604 -0.000000257 0.000000133 46 1 0.000001050 -0.000000005 -0.000000444 47 1 0.000001027 -0.000000501 -0.000000900 48 1 0.000001061 -0.000000064 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 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 0.000000299 RMS 0.000000054 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= 7.73D-12 DEPred=-2.72D-11 R=-2.84D-01 Trust test=-2.84D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-6.55577390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44477 0.55523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 0.00000 3.23924 R3 2.55928 0.00000 -0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 0.00000 2.53263 R5 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 -0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 0.00000 -0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 0.00000 0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 -0.00000 0.00000 -0.00000 2.60266 R15 2.19578 0.00000 -0.00000 0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 0.00000 2.95630 R22 2.87900 0.00000 -0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 0.00000 -0.00000 2.89662 R24 2.84016 0.00000 -0.00000 0.00000 -0.00000 2.84016 R25 2.06728 0.00000 -0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 -0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 0.00000 2.06505 R29 2.59078 0.00000 -0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13453 D99 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D100 0.00426 0.00000 -0.00000 -0.00000 -0.00000 0.00426 D101 -3.12425 0.00000 -0.00000 0.00000 -0.00000 -3.12425 D102 0.01265 0.00000 -0.00000 0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 -0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D111 0.00521 0.00000 -0.00000 0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 -0.00000 0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 0.00000 -0.00000 0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 -0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 -0.00000 0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.712003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961291 7.972139 6.683887 2 9 0 -2.022717 10.800288 2.799959 3 9 0 2.363357 9.401670 -0.057878 4 8 0 1.083667 8.433645 4.451399 5 7 0 1.115806 11.188031 5.100698 6 7 0 2.092487 10.915198 5.989035 7 7 0 2.736825 12.567180 4.584383 8 7 0 -0.483744 7.382295 6.488684 9 7 0 3.757612 4.217048 11.984185 10 6 0 3.038572 11.766988 5.638118 11 6 0 1.518620 12.169516 4.271781 12 6 0 -0.113285 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348433 8.333693 4.370286 15 6 0 -1.349786 7.107169 3.450945 16 6 0 -1.467938 7.888968 5.800948 17 6 0 -2.181502 7.280197 8.044547 18 6 0 -0.860942 7.037299 7.767576 19 6 0 2.977495 4.699689 11.271013 20 6 0 0.126034 6.446914 8.681544 21 6 0 -0.110917 6.377395 10.061341 22 6 0 0.818106 5.803907 10.912876 23 6 0 2.015371 5.291666 10.394972 24 6 0 2.267386 5.364790 9.019364 25 6 0 1.329208 5.937594 8.175653 26 6 0 0.054295 9.652225 2.721912 27 6 0 1.172044 9.309954 1.960956 28 6 0 1.278445 9.746380 0.649445 29 6 0 0.303696 10.525243 0.045849 30 6 0 -0.815980 10.874532 0.793109 31 6 0 -0.919922 10.436968 2.102816 32 1 0 3.979979 11.816122 6.168298 33 1 0 0.898784 12.558099 3.475565 34 1 0 0.937436 8.020063 5.322184 35 1 0 -2.212721 8.960736 4.132442 36 1 0 -2.731547 7.071922 8.950876 37 1 0 -1.022438 6.792034 10.479765 38 1 0 0.628975 5.756708 11.979928 39 1 0 3.195432 4.970083 8.619775 40 1 0 1.519409 5.989323 7.109475 41 1 0 1.954077 8.706422 2.404510 42 1 0 0.422937 10.848262 -0.982150 43 1 0 -1.610941 11.481370 0.373716 44 1 0 -0.936746 11.089837 4.817264 45 1 0 -0.268736 10.108206 6.135430 46 1 0 -0.459634 6.501015 3.633319 47 1 0 -2.235855 6.493278 3.632625 48 1 0 -1.352895 7.413214 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895329 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643132 4.240033 4.786257 0.000000 5 N 5.428735 3.910763 5.599855 2.830065 0.000000 6 N 5.889404 5.207524 6.239334 3.088713 1.348142 7 N 7.615172 5.381386 5.631209 4.453844 2.190054 8 N 2.554263 5.259070 7.418985 2.777165 4.355307 9 N 9.345455 12.692567 13.184671 9.037286 10.146731 10 C 7.175853 5.882712 6.204435 4.042416 2.078711 11 C 6.595895 4.072113 5.207734 3.765393 1.346356 12 C 4.081856 3.015543 5.818298 2.420415 1.442326 13 C 4.030187 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714435 3.809954 5.600358 2.946548 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318382 9.529201 4.990239 5.899970 18 C 2.541608 6.339324 8.787724 4.090027 5.314917 19 C 8.186565 11.574895 12.281269 8.002259 9.145341 20 C 3.981020 7.626404 9.492823 4.770564 6.023313 21 C 4.698409 8.714622 10.847436 6.093164 7.018195 22 C 6.072019 9.942511 11.648568 6.981169 7.928356 23 C 6.761971 10.214465 11.237228 6.787206 7.975317 24 C 6.292200 9.307557 9.934884 5.628975 7.112820 25 C 4.977260 7.986193 8.992236 4.490059 6.088348 26 C 5.254873 2.374472 3.622399 2.352801 3.023926 27 C 6.417186 3.623743 2.345918 2.641596 3.659005 28 C 7.585366 4.078370 1.340210 4.026917 4.681716 29 C 7.825729 3.615655 2.348484 4.938827 5.162394 30 C 6.908510 2.342898 3.605784 4.790582 4.731321 31 C 5.588272 1.354314 4.064524 3.680152 3.700754 32 H 7.951306 6.957728 6.870830 4.772579 3.120538 33 H 6.798863 3.475847 4.959157 4.242353 2.136643 34 H 4.129964 4.780562 5.734732 0.975039 3.180707 35 H 2.836821 2.279378 6.220425 3.353466 4.120370 36 H 2.449982 7.227512 10.608648 6.054374 6.824100 37 H 4.422724 8.720440 11.371707 6.593312 7.268510 38 H 6.770982 10.804675 12.696558 8.003217 8.778387 39 H 7.117952 9.751442 9.779212 5.816457 7.441211 40 H 4.918267 7.366408 7.982939 3.637299 5.587901 41 H 6.558436 4.511712 2.591184 2.240932 3.759058 42 H 8.859639 4.504206 2.590779 5.982508 6.131602 43 H 7.345502 2.553446 4.506269 5.759951 5.464938 44 H 4.159700 2.309262 6.124344 3.357273 2.074354 45 H 3.480437 3.831553 6.766400 2.732968 2.038050 46 H 4.210517 4.649888 5.477957 2.605013 5.157842 47 H 3.467490 4.391935 6.575052 3.931239 5.952275 48 H 4.608113 3.475540 4.880064 3.343433 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400911 6.393861 0.000000 9 N 9.142192 11.203740 7.629444 0.000000 10 C 1.320518 1.357098 5.688208 9.888943 0.000000 11 C 2.202635 1.319046 5.642837 11.302036 2.083065 12 C 2.424727 3.598270 3.370555 10.047376 3.463701 13 C 3.299931 4.399371 2.972980 10.018958 4.284465 14 C 4.596134 5.887070 2.477995 10.049374 5.713207 15 C 5.726450 6.913522 3.170738 10.356375 6.764268 16 C 4.676544 6.406694 1.303203 8.889420 5.947620 17 C 5.975394 8.007175 2.305106 7.757365 7.291870 18 C 5.188839 7.325041 1.377267 6.860368 6.489280 19 C 8.204577 10.327940 6.484382 1.161955 9.037696 20 C 5.575132 7.814129 2.460772 5.391484 6.785905 21 C 6.483080 8.741862 3.729973 4.830108 7.650614 22 C 7.210655 9.459025 4.874381 3.508065 8.265100 23 C 7.144392 9.338980 5.086785 2.591488 8.099654 24 C 6.326176 8.471354 4.247750 3.511161 7.281187 25 C 5.490030 7.670073 2.867022 4.833461 6.583528 26 C 4.052582 4.377411 4.430648 11.359816 4.677861 27 C 4.432769 4.465471 5.192092 11.536376 4.800256 28 C 5.526302 5.056433 6.541477 12.852864 5.662840 29 C 6.218786 5.539668 7.211679 13.937243 6.347830 30 C 5.954702 5.464543 6.689221 13.801450 6.255250 31 C 4.940244 4.905892 5.362567 12.578084 5.471470 32 H 2.099149 2.149024 6.299706 9.571830 1.081551 33 H 3.231344 2.146615 6.146481 12.253272 3.143435 34 H 3.187576 4.945546 1.946079 8.173039 4.307439 35 H 5.079534 6.140740 3.321554 10.945196 6.141513 36 H 6.842117 8.897596 3.348333 7.711061 8.143235 37 H 6.846158 9.068621 4.070297 5.634067 8.042606 38 H 8.040067 10.272275 5.833903 3.486967 9.063563 39 H 6.594063 8.614557 4.888419 3.493188 7.423799 40 H 5.084097 7.150272 2.517612 5.649187 6.152573 41 H 4.212680 4.502221 4.937283 10.732073 4.582512 42 H 7.168633 6.268576 8.285431 14.940512 7.177294 43 H 6.750387 6.149127 7.447539 14.710361 7.029471 44 H 3.252660 3.966346 4.092032 10.983487 4.115275 45 H 2.499607 4.181590 2.757102 9.226330 3.733251 46 H 5.616736 6.922444 2.988368 9.630091 6.632279 47 H 6.621222 7.907317 3.466600 10.528600 7.723574 48 H 6.082931 6.931983 4.178295 11.320462 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368277 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965323 2.520203 1.502948 2.479452 17 C 7.199313 4.781309 4.814828 3.912039 4.671494 18 C 6.650004 4.379667 4.270400 3.668769 4.344784 19 C 10.340014 8.969268 8.934650 8.918502 9.256067 20 C 7.357545 5.361035 5.284903 4.931626 5.474773 21 C 8.350034 6.404403 6.529790 6.143831 6.764961 22 C 9.225825 7.485385 7.597310 7.341607 7.879001 23 C 9.221987 7.678027 7.633457 7.540951 7.927158 24 C 8.330935 6.832288 6.601553 6.595639 6.864918 25 C 7.356150 5.632183 5.345038 5.233724 5.555877 26 C 3.298953 2.513351 1.523503 2.534425 2.996706 27 C 3.692847 3.577505 2.531400 3.620878 3.664963 28 C 4.364698 4.718062 3.806380 4.768735 4.660627 29 C 4.694483 5.077069 4.349244 5.121834 5.100188 30 C 4.385030 4.390929 3.847890 4.419906 4.641343 31 C 3.694944 3.108595 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211948 6.614540 7.613451 33 H 1.081274 2.862498 3.565364 4.867867 5.896552 34 H 4.319616 2.641007 1.922198 2.495931 3.092943 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120549 5.739812 5.874172 4.948421 5.670955 37 H 8.597287 6.555472 6.819601 6.309415 7.043491 38 H 10.066335 8.347877 8.559970 8.273913 8.859051 39 H 8.576047 7.290299 6.944104 7.072393 7.207145 40 H 6.800536 5.141284 4.625536 4.606923 4.781914 41 H 3.958453 3.814231 2.720999 3.861318 3.816825 42 H 5.527207 6.124726 5.433032 6.173280 6.065531 43 H 5.046048 5.072061 4.696866 5.094051 5.354548 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169095 46 H 6.037634 4.212890 2.775799 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719885 3.028174 2.501874 3.717027 1.401720 22 C 5.975390 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205045 4.268913 1.429534 2.800005 24 C 5.539162 4.940815 3.761741 2.452863 2.422912 25 C 4.155852 3.760965 2.484479 3.718940 1.401057 26 C 3.860923 6.241454 5.756233 10.303390 6.767302 27 C 4.871779 7.237144 6.558569 10.544731 7.379527 28 C 6.126220 8.528823 7.910998 11.881648 8.759517 29 C 6.573416 8.982522 8.552614 12.926353 9.551940 30 C 5.866608 8.207755 7.960500 12.739922 9.094976 31 C 4.524247 6.845506 6.606871 11.496176 7.764935 32 H 6.725866 7.877739 6.987801 8.813983 7.070904 33 H 5.727963 7.630204 7.210911 11.262534 8.065107 34 H 2.456058 4.205524 3.190600 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213720 6.603309 2.937506 37 H 4.826289 2.740807 2.728040 4.582951 2.161410 38 H 6.864646 5.070210 4.647975 2.671216 3.407150 39 H 6.181641 5.880385 4.631824 2.673887 3.406765 40 H 3.774272 4.029572 2.682801 4.594298 2.149949 41 H 4.890215 7.137727 6.282737 9.783464 6.917244 42 H 7.638275 10.049649 9.629615 13.945276 10.622947 43 H 6.510042 8.764533 8.659182 13.630701 9.868274 44 H 3.390480 5.145690 5.013297 9.889699 6.133424 45 H 2.544599 3.911654 3.527758 8.134143 4.477007 46 H 2.764363 4.799050 4.188166 8.566972 5.082372 47 H 2.690589 4.481880 4.391374 9.420241 5.574249 48 H 3.434104 5.704707 5.401274 10.236043 6.523406 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038597 9.082117 9.040804 7.933333 6.720653 27 C 8.709887 9.620525 9.380323 8.159976 7.072479 28 C 10.092778 11.004227 10.740709 9.499046 8.435237 29 C 10.848348 11.859507 11.722820 10.536144 9.391055 30 C 10.325768 11.436396 11.462142 10.369940 9.136582 31 C 8.970661 10.104611 10.190679 9.150112 7.885576 32 H 7.840343 8.285843 8.018291 7.258184 6.753751 33 H 9.088073 10.046851 10.095842 9.184251 8.130633 34 H 5.124160 6.015099 5.859972 4.742191 3.554215 35 H 6.800227 8.070053 8.399888 7.542161 6.167025 36 H 2.929711 4.249393 5.271428 5.282833 4.286887 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265327 9.061309 8.689752 7.417611 6.431404 42 H 11.926121 12.926458 12.761290 11.554252 10.430788 43 H 11.052182 12.215062 12.324291 11.278350 10.012400 44 H 7.098553 8.256939 8.569983 7.791037 6.554306 45 H 5.418177 6.521672 6.823481 6.103194 4.910187 46 H 6.438661 7.423647 7.301242 6.143055 4.914285 47 H 6.771793 7.924895 8.077507 7.111231 5.801513 48 H 7.828308 8.929711 8.929462 7.816216 6.535082 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654292 5.645095 6.483814 7.257121 7.265016 33 H 3.118535 3.594323 4.004605 4.031078 3.601441 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295126 8.312988 9.599297 10.021858 9.202086 37 H 8.338125 9.150178 10.519382 11.160739 10.513834 38 H 10.060625 10.644260 12.029926 12.855620 12.386481 39 H 8.159288 8.201734 9.487571 10.617634 10.592952 40 H 5.900349 6.136325 7.476999 8.482178 8.319602 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907409 4.962244 4.031719 45 H 3.458956 4.487681 5.711455 6.130628 5.424677 46 H 3.320378 3.653670 4.738862 5.444908 5.226990 47 H 4.006636 4.726723 5.642015 5.964145 5.410571 48 H 2.663787 3.188632 3.929215 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514540 0.000000 33 H 3.113090 4.158738 0.000000 34 H 4.433457 4.937919 4.899518 0.000000 35 H 2.823114 7.116703 4.801455 3.496261 0.000000 36 H 7.842286 8.677255 8.559000 5.246695 5.201356 37 H 9.136155 8.297854 9.273479 5.652415 6.812382 38 H 11.039079 9.039954 10.892930 7.038712 8.940026 39 H 9.449536 7.313925 9.450687 5.027427 8.081435 40 H 7.127308 6.394670 7.532549 2.767129 5.623238 41 H 3.368335 5.285888 4.134758 3.165039 4.518034 42 H 3.389608 8.044762 4.798040 6.928784 6.055452 43 H 2.134963 8.059008 4.132739 6.554556 4.565496 44 H 2.791908 5.150434 2.706497 3.631944 2.574910 45 H 4.098062 4.579261 3.799995 2.544909 3.017901 46 H 4.248062 7.374730 6.209545 2.666754 3.061480 47 H 4.429976 8.567315 6.828813 3.905823 2.517678 48 H 3.069204 7.874698 5.717749 3.760574 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310172 0.000000 38 H 4.711481 2.459584 0.000000 39 H 6.297335 4.956762 4.300709 0.000000 40 H 4.757457 4.296997 4.956641 2.475664 0.000000 41 H 8.214717 8.816704 10.106697 7.357358 5.450528 42 H 11.084968 12.244084 13.927736 11.594683 9.501891 43 H 9.709102 11.156542 13.133664 11.554028 9.237538 44 H 6.037524 7.109316 9.066284 8.305743 6.107550 45 H 4.817800 5.517092 7.341633 6.676281 4.594716 46 H 5.810674 6.875701 8.450144 6.369302 4.032630 47 H 5.372553 6.960241 8.855916 7.529320 5.142417 48 H 6.701207 8.108445 9.920199 8.081960 5.695508 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511424 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492820 6.401566 6.062545 4.763049 4.394181 47 H 4.895079 6.879768 5.990999 4.921321 4.816772 48 H 3.550839 5.138577 4.553025 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435829092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2406 72. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000179 -0.000001143 -0.000000883 2 9 -0.000000069 -0.000000311 -0.000000261 3 9 0.000001043 0.000001377 0.000000588 4 8 0.000000232 0.000000382 0.000000161 5 7 -0.000000557 0.000000251 0.000000482 6 7 -0.000000974 0.000000548 0.000000758 7 7 -0.000000928 0.000000799 0.000001030 8 7 0.000000035 -0.000000366 -0.000000313 9 7 -0.000000234 0.000000097 0.000000207 10 6 -0.000000982 0.000000722 0.000001153 11 6 -0.000001052 0.000000539 0.000000886 12 6 -0.000000412 -0.000000031 0.000000186 13 6 0.000000068 0.000000078 -0.000000025 14 6 0.000000305 -0.000000325 -0.000000412 15 6 0.000000895 -0.000000251 -0.000000593 16 6 0.000000169 -0.000000645 -0.000000462 17 6 -0.000000162 -0.000001118 -0.000000771 18 6 -0.000000002 -0.000000718 -0.000000511 19 6 -0.000000068 -0.000000123 0.000000224 20 6 -0.000000112 -0.000000517 -0.000000388 21 6 -0.000000482 -0.000000747 -0.000000538 22 6 -0.000000625 -0.000000554 -0.000000208 23 6 -0.000000178 -0.000000192 -0.000000103 24 6 0.000000095 0.000000115 -0.000000181 25 6 0.000000025 -0.000000025 -0.000000130 26 6 0.000000361 0.000000282 0.000000068 27 6 0.000000518 0.000000756 0.000000367 28 6 0.000000764 0.000000946 0.000000412 29 6 0.000000681 0.000000747 0.000000264 30 6 0.000000359 0.000000322 0.000000087 31 6 0.000000276 0.000000060 -0.000000002 32 1 -0.000001116 0.000000987 0.000001330 33 1 -0.000000713 0.000000455 0.000000715 34 1 0.000000187 0.000000213 0.000000032 35 1 0.000000195 -0.000000598 -0.000000520 36 1 -0.000000407 -0.000001404 -0.000000897 37 1 -0.000000662 -0.000001129 -0.000000548 38 1 -0.000000705 -0.000000850 -0.000000260 39 1 0.000000356 0.000000402 0.000000176 40 1 0.000000377 0.000000118 -0.000000022 41 1 0.000000657 0.000000915 0.000000399 42 1 0.000000816 0.000000936 0.000000336 43 1 0.000000306 0.000000142 -0.000000049 44 1 -0.000000574 -0.000000311 0.000000086 45 1 -0.000000624 -0.000000265 0.000000044 46 1 0.000001013 0.000000027 -0.000000476 47 1 0.000001033 -0.000000513 -0.000000892 48 1 0.000001048 -0.000000080 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 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 0.000000245 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= -4.37D-11 DEPred=-2.71D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.61892786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 -0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.171174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972131 6.683885 2 9 0 -2.022715 10.800295 2.799960 3 9 0 2.363350 9.401661 -0.057881 4 8 0 1.083664 8.433642 4.451397 5 7 0 1.115812 11.188027 5.100698 6 7 0 2.092490 10.915191 5.989038 7 7 0 2.736840 12.567164 4.584381 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757618 4.217063 11.984188 10 6 0 3.038582 11.766973 5.638118 11 6 0 1.518632 12.169507 4.271780 12 6 0 -0.113282 10.433299 5.104930 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348437 8.333697 4.370288 15 6 0 -1.349796 7.107174 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181506 7.280189 8.044544 18 6 0 -0.860945 7.037298 7.767576 19 6 0 2.977501 4.699702 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110929 6.377371 10.061338 22 6 0 0.818095 5.803888 10.912873 23 6 0 2.015374 5.291675 10.394973 24 6 0 2.267400 5.364824 9.019368 25 6 0 1.329220 5.937623 8.175657 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172039 9.309950 1.960955 28 6 0 1.278441 9.746375 0.649443 29 6 0 0.303693 10.525241 0.045847 30 6 0 -0.815980 10.874534 0.793109 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979989 11.816103 6.168299 33 1 0 0.898800 12.558093 3.475562 34 1 0 0.937433 8.020062 5.322183 35 1 0 -2.212723 8.960743 4.132446 36 1 0 -2.731552 7.071910 8.950872 37 1 0 -1.022462 6.791988 10.479760 38 1 0 0.628955 5.756669 11.979922 39 1 0 3.195457 4.970139 8.619783 40 1 0 1.519430 5.989371 7.109482 41 1 0 1.954071 8.706415 2.404507 42 1 0 0.422935 10.848260 -0.982151 43 1 0 -1.610939 11.481375 0.373717 44 1 0 -0.936740 11.089841 4.817264 45 1 0 -0.268733 10.108207 6.135430 46 1 0 -0.459645 6.501018 3.633316 47 1 0 -2.235865 6.493285 3.632628 48 1 0 -1.352908 7.413219 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895337 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428746 3.910766 5.599856 2.830063 0.000000 6 N 5.889412 5.207527 6.239340 3.088714 1.348142 7 N 7.615182 5.381390 5.631207 4.453838 2.190054 8 N 2.554263 5.259071 7.418984 2.777164 4.355302 9 N 9.345456 12.692567 13.184668 9.037285 10.146719 10 C 7.175861 5.882715 6.204438 4.042413 2.078711 11 C 6.595906 4.072117 5.207733 3.765388 1.346356 12 C 4.081866 3.015545 5.818298 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840993 15 C 3.714429 3.809954 5.600357 2.946549 5.045222 16 C 1.736837 4.217763 7.161907 2.937455 4.248518 17 C 1.714133 6.318388 9.529200 4.990240 5.899977 18 C 2.541609 6.339327 8.787723 4.090027 5.314918 19 C 8.186566 11.574894 12.281266 8.002257 9.145329 20 C 3.981020 7.626406 9.492821 4.770564 6.023309 21 C 4.698408 8.714631 10.847442 6.093172 7.018208 22 C 6.072019 9.942518 11.648572 6.981176 7.928364 23 C 6.761972 10.214465 11.237226 6.787204 7.975307 24 C 6.292201 9.307550 9.934874 5.628965 7.112793 25 C 4.977262 7.986186 8.992226 4.490047 6.088321 26 C 5.254877 2.374472 3.622399 2.352800 3.023928 27 C 6.417187 3.623743 2.345918 2.641595 3.659006 28 C 7.585367 4.078370 1.340210 4.026916 4.681718 29 C 7.825731 3.615655 2.348484 4.938826 5.162397 30 C 6.908514 2.342898 3.605784 4.790581 4.731324 31 C 5.588277 1.354314 4.064524 3.680152 3.700757 32 H 7.951313 6.957732 6.870834 4.772577 3.120538 33 H 6.798876 3.475851 4.959152 4.242348 2.136643 34 H 4.129966 4.780563 5.734731 0.975039 3.180703 35 H 2.836821 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227518 10.608647 6.054376 6.824109 37 H 4.422723 8.720457 11.371719 6.593327 7.268540 38 H 6.770981 10.804686 12.696567 8.003227 8.778405 39 H 7.117953 9.751430 9.779194 5.816439 7.441170 40 H 4.918270 7.366394 7.982920 3.637275 5.587856 41 H 6.558436 4.511712 2.591184 2.240930 3.759058 42 H 8.859642 4.504206 2.590779 5.982507 6.131605 43 H 7.345508 2.553445 4.506269 5.759951 5.464941 44 H 4.159713 2.309264 6.124344 3.357273 2.074354 45 H 3.480448 3.831554 6.766400 2.732968 2.038050 46 H 4.210511 4.649887 5.477952 2.605013 5.157841 47 H 3.467478 4.391937 6.575051 3.931239 5.952275 48 H 4.608106 3.475539 4.880064 3.343435 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400904 6.393854 0.000000 9 N 9.142176 11.203719 7.629445 0.000000 10 C 1.320518 1.357098 5.688200 9.888921 0.000000 11 C 2.202635 1.319046 5.642832 11.302021 2.083065 12 C 2.424726 3.598270 3.370552 10.047370 3.463700 13 C 3.299932 4.399370 2.972979 10.018956 4.284464 14 C 4.596134 5.887068 2.477995 10.049376 5.713205 15 C 5.726451 6.913520 3.170742 10.356382 6.764267 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975399 8.007182 2.305106 7.757366 7.291874 18 C 5.188837 7.325039 1.377267 6.860369 6.489277 19 C 8.204561 10.327921 6.484383 1.161955 9.037676 20 C 5.575125 7.814121 2.460772 5.391485 6.785896 21 C 6.483093 8.741875 3.729975 4.830108 7.650627 22 C 7.210663 9.459033 4.874382 3.508066 8.265107 23 C 7.144378 9.338963 5.086785 2.591488 8.099636 24 C 6.326142 8.471316 4.247748 3.511162 7.281146 25 C 5.489997 7.670037 2.867020 4.833462 6.583490 26 C 4.052585 4.377410 4.430648 11.359814 4.677863 27 C 4.432774 4.465469 5.192091 11.536374 4.800258 28 C 5.526308 5.056433 6.541476 12.852861 5.662843 29 C 6.218792 5.539669 7.211679 13.937241 6.347835 30 C 5.954706 5.464546 6.689221 13.801448 6.255254 31 C 4.940247 4.905894 5.362567 12.578083 5.471473 32 H 2.099149 2.149025 6.299697 9.571803 1.081551 33 H 3.231344 2.146615 6.146477 12.253258 3.143435 34 H 3.187573 4.945538 1.946078 8.173039 4.307433 35 H 5.079533 6.140740 3.321553 10.945196 6.141513 36 H 6.842123 8.897605 3.348333 7.711063 8.143242 37 H 6.846189 9.068655 4.070301 5.634066 8.042639 38 H 8.040086 10.272296 5.833905 3.486967 9.063583 39 H 6.594012 8.614499 4.888417 3.493189 7.423738 40 H 5.084043 7.150215 2.517608 5.649187 6.152513 41 H 4.212684 4.502217 4.937281 10.732071 4.582512 42 H 7.168638 6.268578 8.285431 14.940510 7.177298 43 H 6.750392 6.149131 7.447539 14.710360 7.029476 44 H 3.252659 3.966347 4.092031 10.983482 4.115275 45 H 2.499606 4.181590 2.757099 9.226324 3.733250 46 H 5.616737 6.922439 2.988374 9.630100 6.632277 47 H 6.621222 7.907316 3.466603 10.528608 7.723572 48 H 6.082934 6.931983 4.178298 11.320470 6.979500 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965325 2.520204 1.502949 2.479451 17 C 7.199320 4.781316 4.814831 3.912038 4.671490 18 C 6.650004 4.379669 4.270401 3.668769 4.344785 19 C 10.339999 8.969263 8.934648 8.918503 9.256074 20 C 7.357541 5.361034 5.284902 4.931626 5.474776 21 C 8.350048 6.404415 6.529798 6.143834 6.764961 22 C 9.225833 7.485394 7.597316 7.341609 7.879002 23 C 9.221975 7.678023 7.633455 7.540952 7.927164 24 C 8.330905 6.832270 6.601544 6.595638 6.864927 25 C 7.356121 5.632164 5.345027 5.233723 5.555886 26 C 3.298953 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768735 4.660625 29 C 4.694485 5.077069 4.349244 5.121834 5.100187 30 C 4.385033 4.390930 3.847890 4.419906 4.641343 31 C 3.694947 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211947 6.614538 7.613450 33 H 1.081274 2.862498 3.565363 4.867867 5.896550 34 H 4.319610 2.641006 1.922197 2.495932 3.092946 35 H 4.923271 2.742590 2.168246 1.093959 2.155181 36 H 8.120558 5.739821 5.874176 4.948420 5.670951 37 H 8.597319 6.555498 6.819617 6.309420 7.043488 38 H 10.066354 8.347892 8.559980 8.273916 8.859050 39 H 8.576000 7.290272 6.944088 7.072390 7.207157 40 H 6.800488 5.141252 4.625516 4.606920 4.781928 41 H 3.958449 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065530 43 H 5.046052 5.072063 4.696866 5.094052 5.354547 44 H 2.737167 1.091734 2.187178 2.822342 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756234 10.303388 6.767302 27 C 4.871779 7.237144 6.558568 10.544728 7.379526 28 C 6.126220 8.528823 7.910998 11.881645 8.759516 29 C 6.573416 8.982524 8.552615 12.926351 9.551940 30 C 5.866609 8.207758 7.960502 12.739920 9.094976 31 C 4.524248 6.845510 6.606873 11.496175 7.764936 32 H 6.725864 7.877743 6.987796 8.813958 7.070894 33 H 5.727966 7.630213 7.210912 11.262521 8.065103 34 H 2.456058 4.205526 3.190601 7.111629 3.797166 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826292 2.740802 2.728041 4.582951 2.161410 38 H 6.864648 5.070207 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774270 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137726 6.282736 9.783461 6.917243 42 H 7.638276 10.049651 9.629616 13.945274 10.622946 43 H 6.510044 8.764537 8.659184 13.630700 9.868275 44 H 3.390484 5.145700 5.013301 9.889694 6.133424 45 H 2.544600 3.911663 3.527761 8.134138 4.477007 46 H 2.764363 4.799047 4.188168 8.566981 5.082377 47 H 2.690587 4.481872 4.391372 9.420248 5.574250 48 H 3.434103 5.704704 5.401274 10.236050 6.523409 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038604 9.082123 9.040803 7.933324 6.720644 27 C 8.709893 9.620530 9.380320 8.159965 7.072469 28 C 10.092785 11.004232 10.740707 9.499036 8.435227 29 C 10.848354 11.859513 11.722818 10.536135 9.391046 30 C 10.325776 11.436402 11.462141 10.369932 9.136574 31 C 8.970669 10.104617 10.190678 9.150104 7.885568 32 H 7.840355 8.285849 8.018269 7.258137 6.753709 33 H 9.088086 10.046860 10.095832 9.184224 8.130607 34 H 5.124167 6.015105 5.859971 4.742181 3.554204 35 H 6.800228 8.070055 8.399887 7.542158 6.167023 36 H 2.929707 4.249391 5.271430 5.282837 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061313 8.689750 7.417600 6.431393 42 H 11.926128 12.926463 12.761288 11.554243 10.430779 43 H 11.052190 12.215068 12.324290 11.278343 10.012392 44 H 7.098566 8.256948 8.569979 7.791021 6.554290 45 H 5.418191 6.521681 6.823477 6.103176 4.910168 46 H 6.438662 7.423649 7.301249 6.143068 4.914297 47 H 6.771787 7.924892 8.077513 7.111244 5.801526 48 H 7.828308 8.929713 8.929468 7.816225 6.535090 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654294 5.645098 6.483818 7.257126 7.265021 33 H 3.118533 3.594319 4.004601 4.031077 3.601443 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295129 8.312989 9.599298 10.021860 9.202090 37 H 8.338139 9.150191 10.519395 11.160752 10.513849 38 H 10.060635 10.644269 12.029935 12.855630 12.386492 39 H 8.159273 8.201717 9.487555 10.617619 10.592938 40 H 5.900331 6.136306 7.476982 8.482162 8.319587 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907409 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320376 3.653666 4.738858 5.444904 5.226987 47 H 4.006636 4.726722 5.642015 5.964145 5.410572 48 H 2.663788 3.188633 3.929216 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113091 4.158739 0.000000 34 H 4.433457 4.937912 4.899512 0.000000 35 H 2.823116 7.116703 4.801458 3.496261 0.000000 36 H 7.842290 8.677261 8.559011 5.246697 5.201355 37 H 9.136170 8.297887 9.273510 5.652429 6.812386 38 H 11.039089 9.039974 10.892948 7.038722 8.940028 39 H 9.449522 7.313856 9.450645 5.027412 8.081431 40 H 7.127292 6.394605 7.532507 2.767104 5.623234 41 H 3.368335 5.285889 4.134752 3.165037 4.518034 42 H 3.389608 8.044768 4.798040 6.928784 6.055454 43 H 2.134963 8.059014 4.132742 6.554556 4.565499 44 H 2.791908 5.150434 2.706499 3.631943 2.574911 45 H 4.098062 4.579261 3.799996 2.544908 3.017899 46 H 4.248060 7.374728 6.209542 2.666757 3.061480 47 H 4.429977 8.567313 6.828813 3.905825 2.517679 48 H 3.069203 7.874699 5.717748 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310161 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297341 4.956762 4.300709 0.000000 40 H 4.757464 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816716 10.106706 7.357340 5.450507 42 H 11.084970 12.244097 13.927746 11.594668 9.501875 43 H 9.709106 11.156557 13.133674 11.554014 9.237524 44 H 6.037535 7.109342 9.066300 8.305718 6.107522 45 H 4.817809 5.517120 7.341650 6.676254 4.594684 46 H 5.810670 6.875698 8.450145 6.369318 4.032649 47 H 5.372544 6.960229 8.855909 7.529339 5.142440 48 H 6.701202 8.108443 9.920199 8.081971 5.695520 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492817 6.401562 6.062542 4.763050 4.394182 47 H 4.895078 6.879769 5.991000 4.921323 4.816772 48 H 3.550841 5.138576 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436304992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000019 -0.000001159 -0.000000803 2 9 -0.000000053 -0.000000359 -0.000000195 3 9 0.000001027 0.000001384 0.000000606 4 8 0.000000309 0.000000332 0.000000133 5 7 -0.000000902 0.000000421 0.000000586 6 7 -0.000000625 0.000000215 0.000000771 7 7 -0.000001125 0.000000843 0.000001254 8 7 0.000000208 -0.000000438 -0.000000398 9 7 -0.000000274 0.000000155 0.000000140 10 6 -0.000001088 0.000000931 0.000000995 11 6 -0.000000486 0.000000503 0.000000662 12 6 -0.000000576 -0.000000191 0.000000156 13 6 0.000000144 0.000000123 0.000000021 14 6 0.000000317 -0.000000390 -0.000000425 15 6 0.000000929 -0.000000182 -0.000000584 16 6 -0.000000013 -0.000000502 -0.000000588 17 6 -0.000000316 -0.000001111 -0.000000779 18 6 -0.000000233 -0.000000631 -0.000000397 19 6 -0.000000145 -0.000000142 0.000000208 20 6 -0.000000154 -0.000000518 -0.000000268 21 6 -0.000000421 -0.000000772 -0.000000359 22 6 -0.000000446 -0.000000616 -0.000000277 23 6 -0.000000289 -0.000000119 -0.000000098 24 6 0.000000135 0.000000052 0.000000015 25 6 0.000000172 -0.000000132 -0.000000141 26 6 0.000000242 0.000000319 0.000000161 27 6 0.000000677 0.000000726 0.000000217 28 6 0.000000734 0.000000974 0.000000394 29 6 0.000000666 0.000000758 0.000000282 30 6 0.000000445 0.000000299 0.000000007 31 6 0.000000153 0.000000146 -0.000000025 32 1 -0.000001187 0.000000981 0.000001311 33 1 -0.000000768 0.000000428 0.000000687 34 1 0.000000163 0.000000182 0.000000126 35 1 0.000000147 -0.000000556 -0.000000559 36 1 -0.000000338 -0.000001415 -0.000000956 37 1 -0.000000643 -0.000001081 -0.000000569 38 1 -0.000000678 -0.000000812 -0.000000330 39 1 0.000000328 0.000000378 0.000000169 40 1 0.000000363 0.000000116 -0.000000150 41 1 0.000000677 0.000000905 0.000000414 42 1 0.000000811 0.000000924 0.000000370 43 1 0.000000313 0.000000124 -0.000000029 44 1 -0.000000657 -0.000000255 0.000000020 45 1 -0.000000641 -0.000000283 0.000000150 46 1 0.000001039 0.000000010 -0.000000469 47 1 0.000001021 -0.000000503 -0.000000882 48 1 0.000001054 -0.000000061 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 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 0.000000152 RMS 0.000000046 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= 6.09D-11 DEPred=-4.17D-12 R=-1.46D+01 Trust test=-1.46D+01 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.62512666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 -0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 -0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -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 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.102400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961284 7.972151 6.683890 2 9 0 -2.022719 10.800278 2.799956 3 9 0 2.363367 9.401683 -0.057872 4 8 0 1.083672 8.433649 4.451402 5 7 0 1.115796 11.188039 5.100697 6 7 0 2.092481 10.915209 5.989031 7 7 0 2.736803 12.567202 4.584384 8 7 0 -0.483742 7.382288 6.488682 9 7 0 3.757603 4.217024 11.984182 10 6 0 3.038558 11.767009 5.638115 11 6 0 1.518600 12.169529 4.271782 12 6 0 -0.113290 10.433297 5.104930 13 6 0 -0.057443 9.194437 4.170707 14 6 0 -1.348428 8.333687 4.370284 15 6 0 -1.349773 7.107162 3.450945 16 6 0 -1.467934 7.888965 5.800946 17 6 0 -2.181496 7.280209 8.044550 18 6 0 -0.860939 7.037301 7.767576 19 6 0 2.977488 4.699669 11.271011 20 6 0 0.126036 6.446912 8.681544 21 6 0 -0.110898 6.377428 10.061346 22 6 0 0.818121 5.803935 10.912880 23 6 0 2.015366 5.291653 10.394970 24 6 0 2.267365 5.364742 9.019357 25 6 0 1.329190 5.937551 8.175646 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172050 9.309960 1.960960 28 6 0 1.278453 9.746387 0.649449 29 6 0 0.303700 10.525246 0.045851 30 6 0 -0.815979 10.874529 0.793109 31 6 0 -0.919921 10.436964 2.102815 32 1 0 3.979966 11.816148 6.168293 33 1 0 0.898760 12.558110 3.475569 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960726 4.132436 36 1 0 -2.731539 7.071939 8.950881 37 1 0 -1.022403 6.792101 10.479772 38 1 0 0.629004 5.756764 11.979935 39 1 0 3.195395 4.970002 8.619765 40 1 0 1.519377 5.989254 7.109465 41 1 0 1.954086 8.706432 2.404515 42 1 0 0.422942 10.848266 -0.982148 43 1 0 -1.610942 11.481363 0.373714 44 1 0 -0.936755 11.089831 4.817264 45 1 0 -0.268739 10.108205 6.135431 46 1 0 -0.459620 6.501011 3.633325 47 1 0 -2.235840 6.493269 3.632621 48 1 0 -1.352876 7.413205 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895319 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643129 4.240032 4.786257 0.000000 5 N 5.428721 3.910761 5.599851 2.830067 0.000000 6 N 5.889394 5.207522 6.239325 3.088712 1.348142 7 N 7.615157 5.381381 5.631207 4.453851 2.190054 8 N 2.554263 5.259070 7.418986 2.777167 4.355314 9 N 9.345455 12.692571 13.184674 9.037290 10.146751 10 C 7.175841 5.882708 6.204427 4.042420 2.078711 11 C 6.595878 4.072109 5.207735 3.765399 1.346356 12 C 4.081840 3.015543 5.818297 2.420416 1.442326 13 C 4.030181 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000778 5.875934 2.435505 3.840993 15 C 3.714445 3.809954 5.600360 2.946546 5.045222 16 C 1.736837 4.217757 7.161908 2.937455 4.248517 17 C 1.714133 6.318375 9.529201 4.990236 5.899960 18 C 2.541608 6.339320 8.787724 4.090026 5.314917 19 C 8.186564 11.574898 12.281273 8.002263 9.145360 20 C 3.981020 7.626403 9.492824 4.770565 6.023319 21 C 4.698409 8.714611 10.847427 6.093153 7.018175 22 C 6.072019 9.942502 11.648561 6.981161 7.928345 23 C 6.761970 10.214467 11.237231 6.787209 7.975332 24 C 6.292198 9.307568 9.934898 5.628990 7.112861 25 C 4.977258 7.986204 8.992250 4.490076 6.088388 26 C 5.254869 2.374472 3.622399 2.352801 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825725 3.615655 2.348484 4.938827 5.162390 30 C 6.908504 2.342898 3.605784 4.790582 4.731317 31 C 5.588265 1.354314 4.064524 3.680152 3.700750 32 H 7.951296 6.957724 6.870819 4.772582 3.120538 33 H 6.798844 3.475841 4.959164 4.242361 2.136643 34 H 4.129961 4.780562 5.734732 0.975039 3.180713 35 H 2.836820 2.279376 6.220424 3.353466 4.120371 36 H 2.449983 7.227504 10.608648 6.054370 6.824088 37 H 4.422725 8.720418 11.371688 6.593290 7.268466 38 H 6.770983 10.804661 12.696545 8.003203 8.778361 39 H 7.117950 9.751462 9.779235 5.816483 7.441273 40 H 4.918264 7.366428 7.982963 3.637334 5.587968 41 H 6.558436 4.511712 2.591184 2.240932 3.759056 42 H 8.859636 4.504206 2.590779 5.982508 6.131598 43 H 7.345496 2.553446 4.506269 5.759951 5.464934 44 H 4.159680 2.309262 6.124344 3.357273 2.074354 45 H 3.480422 3.831555 6.766399 2.732967 2.038050 46 H 4.210525 4.649890 5.477964 2.605012 5.157843 47 H 3.467507 4.391933 6.575053 3.931238 5.952275 48 H 4.608123 3.475542 4.880062 3.343428 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400921 6.393872 0.000000 9 N 9.142218 11.203772 7.629444 0.000000 10 C 1.320518 1.357098 5.688219 9.888976 0.000000 11 C 2.202635 1.319046 5.642845 11.302061 2.083065 12 C 2.424727 3.598270 3.370558 10.047386 3.463701 13 C 3.299929 4.399373 2.972982 10.018962 4.284465 14 C 4.596135 5.887071 2.477994 10.049374 5.713208 15 C 5.726449 6.913524 3.170733 10.356365 6.764269 16 C 4.676546 6.406694 1.303203 8.889420 5.947622 17 C 5.975388 8.007166 2.305106 7.757364 7.291863 18 C 5.188842 7.325043 1.377267 6.860368 6.489285 19 C 8.204601 10.327971 6.484383 1.161955 9.037728 20 C 5.575142 7.814139 2.460772 5.391484 6.785917 21 C 6.483061 8.741843 3.729970 4.830109 7.650596 22 C 7.210645 9.459016 4.874379 3.508066 8.265091 23 C 7.144413 9.339004 5.086785 2.591488 8.099681 24 C 6.326227 8.471410 4.247751 3.511161 7.281247 25 C 5.490080 7.670125 2.867025 4.833461 6.583584 26 C 4.052576 4.377409 4.430649 11.359820 4.677857 27 C 4.432761 4.465470 5.192093 11.536379 4.800251 28 C 5.526294 5.056430 6.541478 12.852867 5.662832 29 C 6.218778 5.539662 7.211680 13.937247 6.347822 30 C 5.954695 5.464537 6.689221 13.801454 6.255242 31 C 4.940239 4.905887 5.362568 12.578088 5.471464 32 H 2.099149 2.149024 6.299719 9.571870 1.081551 33 H 3.231344 2.146615 6.146487 12.253293 3.143435 34 H 3.187581 4.945556 1.946080 8.173043 4.307448 35 H 5.079536 6.140740 3.321554 10.945198 6.141514 36 H 6.842108 8.897582 3.348333 7.711058 8.143225 37 H 6.846114 9.068573 4.070292 5.634069 8.042558 38 H 8.040041 10.272247 5.833900 3.486968 9.063536 39 H 6.594138 8.614641 4.888423 3.493187 7.423889 40 H 5.084177 7.150353 2.517617 5.649188 6.152660 41 H 4.212672 4.502224 4.937285 10.732077 4.582508 42 H 7.168624 6.268570 8.285432 14.940516 7.177285 43 H 6.750382 6.149119 7.447539 14.710365 7.029464 44 H 3.252661 3.966344 4.092033 10.983496 4.115274 45 H 2.499609 4.181590 2.757107 9.226339 3.733251 46 H 5.616736 6.922449 2.988360 9.630077 6.632282 47 H 6.621223 7.907319 3.466596 10.528591 7.723575 48 H 6.082926 6.931982 4.178289 11.320451 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915064 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199301 4.781297 4.814823 3.912039 4.671500 18 C 6.650003 4.379663 4.270399 3.668768 4.344783 19 C 10.340037 8.969278 8.934654 8.918501 9.256059 20 C 7.357552 5.361036 5.284903 4.931625 5.474769 21 C 8.350015 6.404384 6.529779 6.143827 6.764962 22 C 9.225813 7.485372 7.597302 7.341603 7.878999 23 C 9.222006 7.678034 7.633460 7.540950 7.927150 24 C 8.330981 6.832314 6.601568 6.595641 6.864905 25 C 7.356193 5.632209 5.345053 5.233726 5.555864 26 C 3.298953 2.513350 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531400 3.620879 3.664965 28 C 4.364698 4.718061 3.806380 4.768735 4.660629 29 C 4.694481 5.077068 4.349244 5.121834 5.100190 30 C 4.385026 4.390929 3.847890 4.419905 4.641345 31 C 3.694941 3.108595 2.562015 3.122308 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319625 2.641009 1.922198 2.495931 3.092939 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120534 5.739799 5.874168 4.948421 5.670962 37 H 8.597241 6.555434 6.819579 6.309407 7.043496 38 H 10.066308 8.347854 8.559956 8.273909 8.859052 39 H 8.576116 7.290339 6.944128 7.072396 7.207128 40 H 6.800606 5.141330 4.625565 4.606928 4.781893 41 H 3.958456 3.814230 2.720999 3.861320 3.816826 42 H 5.527204 6.124725 5.433032 6.173280 6.065533 43 H 5.046042 5.072061 4.696866 5.094050 5.354549 44 H 2.737164 1.091734 2.187177 2.822339 4.230728 45 H 3.304061 1.091687 2.177099 2.725875 4.169096 46 H 6.037639 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238381 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028176 2.501873 3.717027 1.401720 22 C 5.975388 4.405043 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718941 1.401057 26 C 3.860922 6.241450 5.756232 10.303394 6.767302 27 C 4.871780 7.237142 6.558568 10.544735 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573415 8.982519 8.552613 12.926357 9.551940 30 C 5.866606 8.207751 7.960498 12.739925 9.094976 31 C 4.524245 6.845501 6.606868 11.496180 7.764935 32 H 6.725870 7.877734 6.987807 8.814021 7.070920 33 H 5.727961 7.630190 7.210908 11.262554 8.065111 34 H 2.456058 4.205522 3.190599 7.111634 3.797166 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740812 2.728039 4.582953 2.161410 38 H 6.864644 5.070212 4.647975 2.671216 3.407150 39 H 6.181644 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029566 2.682800 4.594299 2.149949 41 H 4.890217 7.137727 6.282738 9.783468 6.917246 42 H 7.638274 10.049647 9.629614 13.945280 10.622947 43 H 6.510040 8.764528 8.659179 13.630705 9.868273 44 H 3.390475 5.145675 5.013291 9.889707 6.133423 45 H 2.544597 3.911641 3.527754 8.134152 4.477008 46 H 2.764362 4.799054 4.188162 8.566959 5.082365 47 H 2.690592 4.481891 4.391376 9.420233 5.574247 48 H 3.434104 5.704713 5.401272 10.236033 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038586 9.082109 9.040807 7.933346 6.720667 27 C 8.709876 9.620517 9.380325 8.159989 7.072493 28 C 10.092768 11.004219 10.740711 9.499059 8.435250 29 C 10.848337 11.859499 11.722823 10.536156 9.391068 30 C 10.325757 11.436388 11.462144 10.369952 9.136594 31 C 8.970650 10.104602 10.190681 9.150125 7.885588 32 H 7.840326 8.285836 8.018322 7.258251 6.753813 33 H 9.088052 10.046839 10.095857 9.184292 8.130670 34 H 5.124149 6.015091 5.859974 4.742205 3.554232 35 H 6.800224 8.070051 8.399889 7.542164 6.167029 36 H 2.929716 4.249395 5.271425 5.282826 4.286880 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265318 9.061301 8.689755 7.417626 6.431419 42 H 11.926111 12.926450 12.761292 11.554264 10.430800 43 H 11.052171 12.215054 12.324293 11.278362 10.012411 44 H 7.098533 8.256925 8.569988 7.791060 6.554329 45 H 5.418156 6.521658 6.823488 6.103220 4.910215 46 H 6.438659 7.423642 7.301229 6.143036 4.914266 47 H 6.771802 7.924899 8.077500 7.111213 5.801495 48 H 7.828306 8.929708 8.929453 7.816203 6.535069 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654287 5.645088 6.483805 7.257111 7.265008 33 H 3.118538 3.594330 4.004610 4.031079 3.601439 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094463 36 H 7.295122 8.312987 9.599296 10.021855 9.202082 37 H 8.338103 9.150158 10.519362 11.160718 10.513813 38 H 10.060611 10.644246 12.029912 12.855606 12.386467 39 H 8.159311 8.201758 9.487594 10.617656 10.592973 40 H 5.900375 6.136353 7.477024 8.482201 8.319624 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084131 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487681 5.711454 6.130628 5.424678 46 H 3.320382 3.653676 4.738869 5.444915 5.226995 47 H 4.006636 4.726724 5.642016 5.964145 5.410570 48 H 2.663786 3.188631 3.929215 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937927 4.899526 0.000000 35 H 2.823113 7.116705 4.801452 3.496261 0.000000 36 H 7.842281 8.677247 8.558983 5.246692 5.201356 37 H 9.136133 8.297806 9.273434 5.652395 6.812375 38 H 11.039065 9.039926 10.892903 7.038700 8.940023 39 H 9.449557 7.314026 9.450749 5.027451 8.081440 40 H 7.127330 6.394763 7.532611 2.767166 5.623244 41 H 3.368335 5.285882 4.134767 3.165039 4.518034 42 H 3.389608 8.044751 4.798042 6.928784 6.055450 43 H 2.134963 8.059000 4.132734 6.554556 4.565494 44 H 2.791908 5.150434 2.706493 3.631945 2.574909 45 H 4.098062 4.579262 3.799994 2.544911 3.017906 46 H 4.248066 7.374732 6.209552 2.666749 3.061480 47 H 4.429975 8.567317 6.828813 3.905821 2.517676 48 H 3.069206 7.874693 5.717750 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310186 0.000000 38 H 4.711487 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757448 4.296996 4.956642 2.475665 0.000000 41 H 8.214716 8.816684 10.106684 7.357383 5.450558 42 H 11.084965 12.244063 13.927722 11.594705 9.501913 43 H 9.709096 11.156521 13.133650 11.554048 9.237558 44 H 6.037507 7.109276 9.066260 8.305780 6.107590 45 H 4.817785 5.517051 7.341609 6.676321 4.594764 46 H 5.810678 6.875703 8.450143 6.369278 4.032601 47 H 5.372567 6.960259 8.855926 7.529294 5.142386 48 H 6.701214 8.108448 9.920198 8.081942 5.695489 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511425 0.000000 45 H 4.563513 7.189300 6.073257 1.774091 0.000000 46 H 3.492826 6.401572 6.062550 4.763049 4.394181 47 H 4.895081 6.879768 5.990997 4.921319 4.816774 48 H 3.550837 5.138578 4.553028 4.418675 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434866411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000017 0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3504 3363. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1365 732. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000183 -0.000001195 -0.000000851 2 9 -0.000000095 -0.000000268 -0.000000258 3 9 0.000000990 0.000001388 0.000000629 4 8 0.000000251 0.000000451 0.000000177 5 7 -0.000000619 0.000000017 0.000000495 6 7 -0.000001045 0.000000735 0.000000909 7 7 -0.000000945 0.000000712 0.000001099 8 7 0.000000097 -0.000000347 -0.000000370 9 7 -0.000000249 0.000000027 0.000000266 10 6 -0.000000822 0.000000728 0.000000998 11 6 -0.000001008 0.000000727 0.000000871 12 6 -0.000000383 0.000000047 0.000000122 13 6 -0.000000011 -0.000000151 0.000000014 14 6 0.000000384 -0.000000243 -0.000000427 15 6 0.000000779 -0.000000280 -0.000000610 16 6 0.000000102 -0.000000637 -0.000000463 17 6 -0.000000148 -0.000001090 -0.000000791 18 6 -0.000000076 -0.000000763 -0.000000440 19 6 -0.000000186 0.000000109 -0.000000032 20 6 -0.000000131 -0.000000491 -0.000000467 21 6 -0.000000434 -0.000000815 -0.000000392 22 6 -0.000000580 -0.000000588 -0.000000255 23 6 -0.000000140 -0.000000280 -0.000000040 24 6 0.000000107 0.000000084 -0.000000010 25 6 0.000000114 -0.000000018 -0.000000118 26 6 0.000000356 0.000000294 0.000000012 27 6 0.000000518 0.000000746 0.000000389 28 6 0.000000834 0.000000959 0.000000287 29 6 0.000000673 0.000000729 0.000000309 30 6 0.000000341 0.000000327 0.000000124 31 6 0.000000272 0.000000073 -0.000000138 32 1 -0.000001127 0.000000967 0.000001335 33 1 -0.000000716 0.000000457 0.000000729 34 1 0.000000198 0.000000194 0.000000048 35 1 0.000000236 -0.000000582 -0.000000498 36 1 -0.000000433 -0.000001368 -0.000000913 37 1 -0.000000665 -0.000001147 -0.000000547 38 1 -0.000000714 -0.000000847 -0.000000307 39 1 0.000000325 0.000000430 0.000000169 40 1 0.000000394 0.000000114 -0.000000027 41 1 0.000000649 0.000000908 0.000000418 42 1 0.000000824 0.000000938 0.000000331 43 1 0.000000312 0.000000140 -0.000000045 44 1 -0.000000596 -0.000000318 0.000000124 45 1 -0.000000618 -0.000000297 0.000000033 46 1 0.000001059 0.000000019 -0.000000460 47 1 0.000001066 -0.000000508 -0.000000892 48 1 0.000001041 -0.000000089 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000589 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 0.000000049 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= -5.09D-11 DEPred=-2.10D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-5.96622198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 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D84 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 -0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 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 0.000043 0.000004 NO Predicted change in Energy=-2.568731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972130 6.683885 2 9 0 -2.022715 10.800297 2.799959 3 9 0 2.363350 9.401659 -0.057881 4 8 0 1.083663 8.433642 4.451397 5 7 0 1.115813 11.188026 5.100699 6 7 0 2.092490 10.915190 5.989039 7 7 0 2.736843 12.567161 4.584380 8 7 0 -0.483746 7.382300 6.488686 9 7 0 3.757619 4.217065 11.984188 10 6 0 3.038583 11.766971 5.638118 11 6 0 1.518634 12.169506 4.271780 12 6 0 -0.113282 10.433299 5.104930 13 6 0 -0.057448 9.194437 4.170706 14 6 0 -1.348438 8.333697 4.370288 15 6 0 -1.349798 7.107174 3.450946 16 6 0 -1.467941 7.888970 5.800949 17 6 0 -2.181507 7.280188 8.044544 18 6 0 -0.860945 7.037298 7.767576 19 6 0 2.977502 4.699704 11.271014 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110931 6.377366 10.061338 22 6 0 0.818093 5.803883 10.912872 23 6 0 2.015375 5.291676 10.394973 24 6 0 2.267403 5.364830 9.019369 25 6 0 1.329223 5.937629 8.175657 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172038 9.309948 1.960955 28 6 0 1.278441 9.746373 0.649443 29 6 0 0.303694 10.525241 0.045847 30 6 0 -0.815979 10.874535 0.793109 31 6 0 -0.919922 10.436972 2.102815 32 1 0 3.979990 11.816100 6.168299 33 1 0 0.898802 12.558092 3.475562 34 1 0 0.937433 8.020062 5.322183 35 1 0 -2.212724 8.960745 4.132447 36 1 0 -2.731553 7.071910 8.950872 37 1 0 -1.022466 6.791978 10.479759 38 1 0 0.628952 5.756660 11.979921 39 1 0 3.195462 4.970149 8.619783 40 1 0 1.519435 5.989381 7.109483 41 1 0 1.954070 8.706413 2.404508 42 1 0 0.422936 10.848259 -0.982152 43 1 0 -1.610938 11.481376 0.373716 44 1 0 -0.936740 11.089841 4.817265 45 1 0 -0.268733 10.108207 6.135430 46 1 0 -0.459647 6.501019 3.633315 47 1 0 -2.235867 6.493285 3.632630 48 1 0 -1.352911 7.413220 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895339 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643135 4.240034 4.786255 0.000000 5 N 5.428747 3.910767 5.599857 2.830063 0.000000 6 N 5.889413 5.207528 6.239342 3.088715 1.348142 7 N 7.615184 5.381390 5.631207 4.453837 2.190054 8 N 2.554263 5.259072 7.418983 2.777164 4.355301 9 N 9.345457 12.692568 13.184666 9.037284 10.146717 10 C 7.175863 5.882716 6.204438 4.042413 2.078711 11 C 6.595908 4.072118 5.207733 3.765388 1.346356 12 C 4.081868 3.015545 5.818299 2.420415 1.442326 13 C 4.030191 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000782 5.875933 2.435505 3.840993 15 C 3.714427 3.809954 5.600357 2.946549 5.045223 16 C 1.736837 4.217765 7.161907 2.937455 4.248518 17 C 1.714132 6.318390 9.529200 4.990241 5.899978 18 C 2.541609 6.339329 8.787722 4.090028 5.314918 19 C 8.186566 11.574895 12.281264 8.002257 9.145327 20 C 3.981020 7.626407 9.492820 4.770564 6.023308 21 C 4.698408 8.714635 10.847442 6.093174 7.018211 22 C 6.072019 9.942520 11.648572 6.981177 7.928367 23 C 6.761972 10.214466 11.237224 6.787204 7.975305 24 C 6.292202 9.307549 9.934871 5.628962 7.112788 25 C 4.977262 7.986185 8.992223 4.490044 6.088315 26 C 5.254877 2.374472 3.622399 2.352800 3.023928 27 C 6.417187 3.623743 2.345918 2.641595 3.659006 28 C 7.585368 4.078370 1.340210 4.026916 4.681718 29 C 7.825733 3.615655 2.348484 4.938826 5.162397 30 C 6.908516 2.342898 3.605784 4.790581 4.731324 31 C 5.588279 1.354314 4.064524 3.680152 3.700757 32 H 7.951314 6.957732 6.870834 4.772576 3.120538 33 H 6.798878 3.475852 4.959152 4.242348 2.136643 34 H 4.129966 4.780564 5.734731 0.975039 3.180703 35 H 2.836822 2.279382 6.220427 3.353466 4.120370 36 H 2.449981 7.227520 10.608647 6.054376 6.824110 37 H 4.422724 8.720462 11.371721 6.593330 7.268547 38 H 6.770981 10.804689 12.696568 8.003229 8.778409 39 H 7.117954 9.751428 9.779189 5.816435 7.441162 40 H 4.918270 7.366392 7.982916 3.637270 5.587847 41 H 6.558435 4.511712 2.591184 2.240930 3.759059 42 H 8.859643 4.504206 2.590779 5.982506 6.131606 43 H 7.345510 2.553445 4.506269 5.759951 5.464942 44 H 4.159715 2.309265 6.124345 3.357273 2.074355 45 H 3.480449 3.831555 6.766400 2.732968 2.038050 46 H 4.210511 4.649887 5.477951 2.605013 5.157841 47 H 3.467476 4.391938 6.575052 3.931239 5.952275 48 H 4.608105 3.475539 4.880066 3.343437 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400904 6.393853 0.000000 9 N 9.142174 11.203716 7.629445 0.000000 10 C 1.320518 1.357098 5.688199 9.888918 0.000000 11 C 2.202635 1.319046 5.642831 11.302019 2.083065 12 C 2.424727 3.598270 3.370552 10.047369 3.463701 13 C 3.299933 4.399369 2.972979 10.018956 4.284464 14 C 4.596134 5.887068 2.477995 10.049376 5.713205 15 C 5.726452 6.913520 3.170742 10.356383 6.764268 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975399 8.007183 2.305106 7.757366 7.291875 18 C 5.188837 7.325039 1.377267 6.860369 6.489277 19 C 8.204559 10.327917 6.484383 1.161955 9.037672 20 C 5.575124 7.814120 2.460772 5.391485 6.785895 21 C 6.483096 8.741878 3.729976 4.830108 7.650631 22 C 7.210665 9.459035 4.874383 3.508065 8.265109 23 C 7.144376 9.338960 5.086786 2.591488 8.099634 24 C 6.326136 8.471308 4.247748 3.511162 7.281139 25 C 5.489991 7.670030 2.867020 4.833462 6.583483 26 C 4.052587 4.377410 4.430648 11.359814 4.677864 27 C 4.432775 4.465468 5.192091 11.536373 4.800258 28 C 5.526309 5.056432 6.541476 12.852860 5.662843 29 C 6.218793 5.539669 7.211679 13.937240 6.347835 30 C 5.954707 5.464546 6.689222 13.801448 6.255255 31 C 4.940249 4.905894 5.362568 12.578083 5.471474 32 H 2.099149 2.149025 6.299696 9.571799 1.081551 33 H 3.231344 2.146615 6.146477 12.253256 3.143435 34 H 3.187573 4.945537 1.946078 8.173038 4.307433 35 H 5.079533 6.140740 3.321553 10.945196 6.141512 36 H 6.842123 8.897606 3.348333 7.711064 8.143243 37 H 6.846196 9.068662 4.070302 5.634066 8.042646 38 H 8.040090 10.272300 5.833906 3.486966 9.063588 39 H 6.594003 8.614487 4.888416 3.493190 7.423727 40 H 5.084033 7.150204 2.517607 5.649188 6.152502 41 H 4.212686 4.502216 4.937280 10.732069 4.582512 42 H 7.168639 6.268578 8.285431 14.940509 7.177299 43 H 6.750393 6.149131 7.447540 14.710360 7.029476 44 H 3.252659 3.966348 4.092031 10.983481 4.115276 45 H 2.499606 4.181590 2.757098 9.226323 3.733250 46 H 5.616738 6.922438 2.988375 9.630101 6.632277 47 H 6.621222 7.907315 3.466603 10.528608 7.723572 48 H 6.082936 6.931983 4.178299 11.320471 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552633 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915066 2.558299 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199321 4.781317 4.814831 3.912039 4.671490 18 C 6.650004 4.379670 4.270402 3.668769 4.344785 19 C 10.339997 8.969262 8.934648 8.918503 9.256074 20 C 7.357540 5.361034 5.284902 4.931626 5.474776 21 C 8.350051 6.404418 6.529800 6.143834 6.764960 22 C 9.225835 7.485396 7.597318 7.341609 7.879001 23 C 9.221974 7.678022 7.633455 7.540952 7.927164 24 C 8.330899 6.832267 6.601542 6.595637 6.864928 25 C 7.356116 5.632161 5.345025 5.233722 5.555887 26 C 3.298954 2.513351 1.523504 2.534426 2.996706 27 C 3.692846 3.577505 2.531399 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768735 4.660626 29 C 4.694485 5.077070 4.349244 5.121835 5.100188 30 C 4.385034 4.390931 3.847891 4.419907 4.641343 31 C 3.694947 3.108597 2.562016 3.122311 3.617983 32 H 3.127292 4.449468 5.211947 6.614538 7.613451 33 H 1.081274 2.862499 3.565363 4.867867 5.896551 34 H 4.319610 2.641005 1.922197 2.495932 3.092946 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120559 5.739822 5.874176 4.948420 5.670950 37 H 8.597326 6.555503 6.819620 6.309421 7.043487 38 H 10.066359 8.347896 8.559982 8.273917 8.859049 39 H 8.575991 7.290266 6.944085 7.072389 7.207159 40 H 6.800479 5.141245 4.625511 4.606919 4.781930 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173281 6.065530 43 H 5.046052 5.072063 4.696867 5.094053 5.354548 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037630 4.212890 2.775798 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172277 1.093154 48 H 5.862121 4.238384 2.824822 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241457 5.756235 10.303388 6.767302 27 C 4.871779 7.237144 6.558568 10.544727 7.379526 28 C 6.126220 8.528824 7.910998 11.881644 8.759515 29 C 6.573417 8.982525 8.552615 12.926350 9.551940 30 C 5.866610 8.207759 7.960503 12.739920 9.094977 31 C 4.524249 6.845511 6.606874 11.496175 7.764937 32 H 6.725864 7.877743 6.987796 8.813954 7.070892 33 H 5.727966 7.630214 7.210913 11.262519 8.065103 34 H 2.456059 4.205526 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603313 2.937508 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631825 2.673887 3.406765 40 H 3.774270 4.029577 2.682802 4.594298 2.149950 41 H 4.890213 7.137725 6.282735 9.783459 6.917242 42 H 7.638276 10.049652 9.629617 13.945272 10.622946 43 H 6.510045 8.764539 8.659185 13.630700 9.868276 44 H 3.390485 5.145701 5.013301 9.889693 6.133424 45 H 2.544600 3.911663 3.527761 8.134137 4.477006 46 H 2.764363 4.799047 4.188168 8.566982 5.082378 47 H 2.690587 4.481870 4.391371 9.420248 5.574249 48 H 3.434103 5.704703 5.401275 10.236051 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038606 9.082124 9.040803 7.933322 6.720641 27 C 8.709894 9.620530 9.380319 8.159963 7.072466 28 C 10.092786 11.004233 10.740705 9.499033 8.435225 29 C 10.848356 11.859514 11.722818 10.536132 9.391044 30 C 10.325778 11.436403 11.462141 10.369930 9.136572 31 C 8.970671 10.104619 10.190678 9.150103 7.885566 32 H 7.840358 8.285850 8.018266 7.258129 6.753701 33 H 9.088090 10.046862 10.095830 9.184219 8.130602 34 H 5.124169 6.015106 5.859970 4.742179 3.554201 35 H 6.800229 8.070055 8.399887 7.542157 6.167022 36 H 2.929707 4.249391 5.271431 5.282838 4.286893 37 H 1.085299 2.133442 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265334 9.061313 8.689748 7.417597 6.431389 42 H 11.926129 12.926464 12.761287 11.554240 10.430777 43 H 11.052192 12.215070 12.324290 11.278341 10.012391 44 H 7.098569 8.256950 8.569978 7.791018 6.554287 45 H 5.418194 6.521683 6.823476 6.103173 4.910164 46 H 6.438662 7.423649 7.301250 6.143069 4.914299 47 H 6.771785 7.924890 8.077512 7.111245 5.801527 48 H 7.828308 8.929713 8.929469 7.816226 6.535091 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654295 5.645098 6.483819 7.257127 7.265021 33 H 3.118533 3.594319 4.004601 4.031077 3.601443 34 H 3.194574 3.607867 4.993089 5.875139 5.633381 35 H 2.758100 4.036575 4.993672 5.047802 4.094468 36 H 7.295129 8.312989 9.599298 10.021860 9.202091 37 H 8.338143 9.150194 10.519398 11.160756 10.513853 38 H 10.060637 10.644270 12.029937 12.855632 12.386494 39 H 8.159269 8.201713 9.487550 10.617615 10.592934 40 H 5.900327 6.136302 7.476977 8.482158 8.319584 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653665 4.738857 5.444904 5.226986 47 H 4.006637 4.726723 5.642016 5.964146 5.410574 48 H 2.663788 3.188634 3.929217 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514544 0.000000 33 H 3.113092 4.158739 0.000000 34 H 4.433458 4.937912 4.899512 0.000000 35 H 2.823117 7.116702 4.801458 3.496261 0.000000 36 H 7.842291 8.677261 8.559012 5.246697 5.201355 37 H 9.136175 8.297895 9.273517 5.652432 6.812388 38 H 11.039092 9.039979 10.892953 7.038724 8.940029 39 H 9.449519 7.313843 9.450637 5.027408 8.081429 40 H 7.127289 6.394593 7.532498 2.767099 5.623233 41 H 3.368335 5.285889 4.134752 3.165037 4.518034 42 H 3.389608 8.044768 4.798040 6.928783 6.055455 43 H 2.134963 8.059014 4.132742 6.554557 4.565500 44 H 2.791909 5.150434 2.706499 3.631943 2.574910 45 H 4.098063 4.579261 3.799997 2.544908 3.017898 46 H 4.248060 7.374727 6.209541 2.666758 3.061480 47 H 4.429978 8.567313 6.828814 3.905825 2.517679 48 H 3.069204 7.874700 5.717749 3.760578 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310160 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297342 4.956762 4.300709 0.000000 40 H 4.757466 4.296997 4.956641 2.475663 0.000000 41 H 8.214715 8.816718 10.106707 7.357335 5.450501 42 H 11.084971 12.244101 13.927748 11.594664 9.501871 43 H 9.709108 11.156562 13.133677 11.554011 9.237521 44 H 6.037536 7.109347 9.066303 8.305713 6.107516 45 H 4.817810 5.517126 7.341653 6.676248 4.594677 46 H 5.810670 6.875698 8.450145 6.369320 4.032652 47 H 5.372542 6.960226 8.855906 7.529341 5.142443 48 H 6.701201 8.108443 9.920199 8.081973 5.695522 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961570 4.511427 0.000000 45 H 4.563514 7.189301 6.073258 1.774091 0.000000 46 H 3.492815 6.401561 6.062542 4.763050 4.394182 47 H 4.895078 6.879770 5.991002 4.921323 4.816771 48 H 3.550842 5.138577 4.553024 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435490701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000019 -0.000015 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2604 2512. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000106 -0.000001084 -0.000000889 2 9 0.000000039 -0.000000415 -0.000000212 3 9 0.000001089 0.000001366 0.000000554 4 8 0.000000265 0.000000270 0.000000185 5 7 -0.000000789 0.000000738 0.000000632 6 7 -0.000000585 0.000000084 0.000000547 7 7 -0.000001188 0.000001090 0.000001098 8 7 0.000000037 -0.000000442 -0.000000240 9 7 -0.000000213 0.000000160 0.000000146 10 6 -0.000001210 0.000000726 0.000001294 11 6 -0.000000596 0.000000184 0.000000595 12 6 -0.000000643 -0.000000210 0.000000228 13 6 0.000000241 0.000000315 -0.000000021 14 6 0.000000256 -0.000000440 -0.000000415 15 6 0.000001029 -0.000000178 -0.000000595 16 6 0.000000135 -0.000000550 -0.000000528 17 6 -0.000000176 -0.000001170 -0.000000760 18 6 -0.000000061 -0.000000612 -0.000000538 19 6 -0.000000230 -0.000000182 0.000000236 20 6 -0.000000140 -0.000000521 -0.000000292 21 6 -0.000000413 -0.000000743 -0.000000491 22 6 -0.000000397 -0.000000630 -0.000000251 23 6 -0.000000279 -0.000000076 -0.000000148 24 6 0.000000082 0.000000087 -0.000000055 25 6 0.000000101 -0.000000140 -0.000000088 26 6 0.000000253 0.000000315 0.000000141 27 6 0.000000629 0.000000743 0.000000247 28 6 0.000000695 0.000000940 0.000000526 29 6 0.000000669 0.000000778 0.000000223 30 6 0.000000427 0.000000301 0.000000018 31 6 0.000000140 0.000000110 0.000000142 32 1 -0.000001126 0.000001020 0.000001320 33 1 -0.000000721 0.000000415 0.000000718 34 1 0.000000169 0.000000209 0.000000077 35 1 0.000000123 -0.000000558 -0.000000578 36 1 -0.000000369 -0.000001444 -0.000000906 37 1 -0.000000668 -0.000001079 -0.000000563 38 1 -0.000000687 -0.000000820 -0.000000321 39 1 0.000000313 0.000000392 0.000000188 40 1 0.000000349 0.000000124 -0.000000088 41 1 0.000000658 0.000000927 0.000000378 42 1 0.000000810 0.000000930 0.000000348 43 1 0.000000307 0.000000131 -0.000000041 44 1 -0.000000615 -0.000000272 0.000000012 45 1 -0.000000630 -0.000000247 0.000000091 46 1 0.000000985 0.000000033 -0.000000482 47 1 0.000000991 -0.000000515 -0.000000880 48 1 0.000001052 -0.000000057 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 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 0.000000270 RMS 0.000000058 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 2.55D-11 DEPred=-2.57D-11 R=-9.91D-01 Trust test=-9.91D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-7.38143174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635435D-03 Quartic linear search produced a step of -0.76952. Iteration 1 RMS(Cart)= 0.00003499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 -0.00000 0.00000 -0.00000 2.19578 R16 2.04384 0.00000 -0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 -0.00000 0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 -0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 0.00000 2.63586 R44 2.63764 -0.00000 -0.00000 0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R48 2.62806 0.00000 -0.00000 0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 -0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 0.00000 2.10543 A5 2.26299 -0.00000 -0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 -0.00000 0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 -0.00000 0.00000 -0.00000 1.78401 A8 1.96123 0.00000 -0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 0.00000 2.12075 A11 2.15002 -0.00000 -0.00000 0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 0.00000 1.92856 A13 2.14580 -0.00000 -0.00000 0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 -0.00000 0.00000 2.20880 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90424 -0.00000 -0.00000 0.00000 -0.00000 1.90424 A17 1.85452 0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92668 -0.00000 -0.00000 0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 -0.00000 0.00000 1.92016 A22 1.92632 0.00000 -0.00000 -0.00000 -0.00000 1.92632 A23 1.86940 0.00000 0.00000 -0.00000 0.00000 1.86941 A24 1.90983 -0.00000 -0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 -0.00000 0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 -0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 -0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 -0.00000 0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 -0.00000 0.00000 1.91143 A31 1.90451 -0.00000 -0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 0.00000 1.92111 A34 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 -0.00000 0.00000 -0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 0.00000 1.89777 A37 1.89444 -0.00000 -0.00000 0.00000 -0.00000 1.89444 A38 1.89074 0.00000 -0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 0.00000 0.00000 -0.00000 0.00000 2.13899 A41 2.16198 0.00000 -0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 -0.00000 -0.00000 0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 -0.00000 0.00000 2.10841 A44 2.24680 -0.00000 -0.00000 0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 -0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 -0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 -0.00000 0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 -0.00000 0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 -0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 -0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 -0.00000 0.00000 -0.00000 2.09424 A58 2.09725 0.00000 -0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 -0.00000 -0.00000 0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 -0.00000 0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 -0.00000 0.00000 2.09883 A67 2.14069 -0.00000 -0.00000 0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 -0.00000 0.00000 2.04351 A69 2.09483 -0.00000 -0.00000 0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 -0.00000 0.00000 2.08522 A71 2.10313 -0.00000 -0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 -0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 -0.00000 0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 -0.00000 0.00000 2.13520 A75 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 A76 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3.10636 D10 -0.00550 -0.00000 -0.00000 0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D12 -3.10339 -0.00000 -0.00001 0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 -0.00000 0.00000 -0.00000 0.04572 D14 -1.58682 0.00000 0.00001 0.00000 0.00001 -1.58682 D15 2.55026 0.00000 0.00001 0.00000 0.00001 2.55026 D16 0.50798 0.00000 0.00001 0.00000 0.00001 0.50799 D17 1.50694 -0.00000 0.00001 0.00000 0.00001 1.50695 D18 -0.63916 -0.00000 0.00001 0.00000 0.00001 -0.63915 D19 -2.68144 -0.00000 0.00001 0.00000 0.00001 -2.68143 D20 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D21 3.13296 -0.00000 -0.00000 0.00000 -0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13597 -0.00000 -0.00000 0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 -0.00000 0.00000 0.00441 D25 3.13814 -0.00000 -0.00000 0.00000 0.00000 3.13814 D26 -0.00702 -0.00000 -0.00000 0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 -0.00001 0.00000 -0.00000 -3.12470 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-3.14090 D119 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 -0.00000 0.00000 -0.00000 3.14071 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 0.000035 0.000004 NO Predicted change in Energy=-2.179511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972145 6.683888 2 9 0 -2.022718 10.800284 2.799957 3 9 0 2.363362 9.401677 -0.057874 4 8 0 1.083671 8.433648 4.451400 5 7 0 1.115800 11.188038 5.100697 6 7 0 2.092485 10.915207 5.989030 7 7 0 2.736810 12.567196 4.584378 8 7 0 -0.483742 7.382291 6.488684 9 7 0 3.757604 4.217032 11.984186 10 6 0 3.038565 11.767003 5.638110 11 6 0 1.518604 12.169528 4.271781 12 6 0 -0.113288 10.433298 5.104931 13 6 0 -0.057444 9.194438 4.170708 14 6 0 -1.348429 8.333689 4.370285 15 6 0 -1.349776 7.107164 3.450947 16 6 0 -1.467935 7.888966 5.800947 17 6 0 -2.181499 7.280202 8.044548 18 6 0 -0.860940 7.037299 7.767576 19 6 0 2.977489 4.699676 11.271013 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110905 6.377416 10.061344 22 6 0 0.818115 5.803925 10.912879 23 6 0 2.015367 5.291657 10.394972 24 6 0 2.267371 5.364757 9.019360 25 6 0 1.329195 5.937564 8.175649 26 6 0 0.054297 9.652227 2.721913 27 6 0 1.172047 9.309958 1.960959 28 6 0 1.278449 9.746384 0.649448 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102816 32 1 0 3.979974 11.816140 6.168286 33 1 0 0.898763 12.558110 3.475569 34 1 0 0.937439 8.020064 5.322184 35 1 0 -2.212719 8.960729 4.132438 36 1 0 -2.731543 7.071928 8.950878 37 1 0 -1.022415 6.792078 10.479769 38 1 0 0.628993 5.756744 11.979933 39 1 0 3.195407 4.970029 8.619770 40 1 0 1.519388 5.989276 7.109469 41 1 0 1.954082 8.706428 2.404513 42 1 0 0.422940 10.848265 -0.982148 43 1 0 -1.610940 11.481368 0.373715 44 1 0 -0.936752 11.089833 4.817268 45 1 0 -0.268734 10.108205 6.135432 46 1 0 -0.459624 6.501011 3.633326 47 1 0 -2.235844 6.493273 3.632622 48 1 0 -1.352878 7.413207 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643131 4.240033 4.786256 0.000000 5 N 5.428729 3.910760 5.599853 2.830067 0.000000 6 N 5.889402 5.207522 6.239326 3.088713 1.348142 7 N 7.615165 5.381378 5.631206 4.453848 2.190054 8 N 2.554264 5.259071 7.418985 2.777167 4.355313 9 N 9.345455 12.692572 13.184675 9.037291 10.146747 10 C 7.175850 5.882707 6.204426 4.042418 2.078711 11 C 6.595886 4.072107 5.207737 3.765398 1.346356 12 C 4.081848 3.015544 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840994 15 C 3.714441 3.809958 5.600358 2.946545 5.045222 16 C 1.736837 4.217760 7.161908 2.937456 4.248518 17 C 1.714133 6.318380 9.529201 4.990238 5.899968 18 C 2.541608 6.339324 8.787724 4.090027 5.314920 19 C 8.186564 11.574899 12.281273 8.002263 9.145356 20 C 3.981020 7.626405 9.492824 4.770566 6.023320 21 C 4.698409 8.714616 10.847430 6.093158 7.018184 22 C 6.072019 9.942507 11.648564 6.981165 7.928351 23 C 6.761970 10.214468 11.237231 6.787209 7.975330 24 C 6.292199 9.307567 9.934894 5.628987 7.112850 25 C 4.977259 7.986203 8.992246 4.490072 6.088378 26 C 5.254871 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825727 3.615655 2.348484 4.938827 5.162391 30 C 6.908507 2.342898 3.605784 4.790581 4.731317 31 C 5.588269 1.354314 4.064524 3.680152 3.700751 32 H 7.951305 6.957723 6.870817 4.772580 3.120538 33 H 6.798851 3.475839 4.959167 4.242361 2.136643 34 H 4.129963 4.780563 5.734731 0.975039 3.180712 35 H 2.836820 2.279379 6.220424 3.353466 4.120372 36 H 2.449982 7.227510 10.608647 6.054373 6.824097 37 H 4.422725 8.720426 11.371694 6.593298 7.268483 38 H 6.770983 10.804667 12.696550 8.003209 8.778373 39 H 7.117950 9.751458 9.779228 5.816476 7.441255 40 H 4.918265 7.366424 7.982956 3.637325 5.587949 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131599 43 H 7.345499 2.553445 4.506269 5.759951 5.464934 44 H 4.159686 2.309264 6.124347 3.357273 2.074354 45 H 3.480431 3.831557 6.766399 2.732966 2.038050 46 H 4.210519 4.649894 5.477963 2.605012 5.157844 47 H 3.467499 4.391936 6.575050 3.931239 5.952275 48 H 4.608119 3.475546 4.880059 3.343426 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400920 6.393870 0.000000 9 N 9.142214 11.203768 7.629444 0.000000 10 C 1.320518 1.357098 5.688218 9.888971 0.000000 11 C 2.202635 1.319046 5.642844 11.302057 2.083065 12 C 2.424727 3.598270 3.370557 10.047383 3.463701 13 C 3.299930 4.399372 2.972982 10.018962 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913522 3.170734 10.356368 6.764267 16 C 4.676548 6.406695 1.303203 8.889421 5.947623 17 C 5.975396 8.007174 2.305106 7.757364 7.291872 18 C 5.188846 7.325047 1.377267 6.860369 6.489288 19 C 8.204597 10.327966 6.484383 1.161955 9.037723 20 C 5.575144 7.814140 2.460772 5.391485 6.785919 21 C 6.483072 8.741854 3.729971 4.830108 7.650608 22 C 7.210653 9.459024 4.874379 3.508066 8.265100 23 C 7.144410 9.339001 5.086785 2.591488 8.099678 24 C 6.326214 8.471396 4.247751 3.511162 7.281232 25 C 5.490068 7.670112 2.867024 4.833461 6.583571 26 C 4.052577 4.377407 4.430650 11.359821 4.677856 27 C 4.432763 4.465468 5.192093 11.536381 4.800250 28 C 5.526295 5.056429 6.541478 12.852868 5.662831 29 C 6.218779 5.539660 7.211680 13.937248 6.347821 30 C 5.954696 5.464534 6.689222 13.801455 6.255241 31 C 4.940239 4.905885 5.362569 12.578089 5.471463 32 H 2.099149 2.149025 6.299717 9.571864 1.081551 33 H 3.231344 2.146615 6.146486 12.253290 3.143435 34 H 3.187581 4.945554 1.946081 8.173044 4.307446 35 H 5.079537 6.140740 3.321554 10.945198 6.141514 36 H 6.842119 8.897593 3.348333 7.711059 8.143236 37 H 6.846134 9.068594 4.070293 5.634068 8.042581 38 H 8.040055 10.272262 5.833901 3.486967 9.063551 39 H 6.594117 8.614618 4.888422 3.493188 7.423863 40 H 5.084154 7.150331 2.517616 5.649188 6.152636 41 H 4.212674 4.502222 4.937284 10.732078 4.582507 42 H 7.168625 6.268567 8.285432 14.940517 7.177283 43 H 6.750382 6.149117 7.447540 14.710366 7.029462 44 H 3.252660 3.966345 4.092031 10.983492 4.115275 45 H 2.499608 4.181590 2.757105 9.226334 3.733251 46 H 5.616736 6.922448 2.988361 9.630079 6.632281 47 H 6.621223 7.907317 3.466598 10.528595 7.723575 48 H 6.082926 6.931979 4.178290 11.320453 6.979493 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789911 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520203 1.502948 2.479451 17 C 7.199308 4.781303 4.814826 3.912039 4.671496 18 C 6.650006 4.379666 4.270400 3.668768 4.344782 19 C 10.340033 8.969275 8.934654 8.918502 9.256061 20 C 7.357553 5.361036 5.284904 4.931625 5.474769 21 C 8.350024 6.404390 6.529783 6.143828 6.764960 22 C 9.225820 7.485376 7.597306 7.341604 7.878998 23 C 9.222003 7.678032 7.633460 7.540951 7.927152 24 C 8.330970 6.832305 6.601564 6.595640 6.864908 25 C 7.356183 5.632201 5.345049 5.233726 5.555868 26 C 3.298953 2.513351 1.523503 2.534425 2.996707 27 C 3.692850 3.577505 2.531399 3.620878 3.664963 28 C 4.364699 4.718063 3.806380 4.768735 4.660627 29 C 4.694481 5.077069 4.349244 5.121834 5.100190 30 C 4.385026 4.390930 3.847890 4.419906 4.641346 31 C 3.694940 3.108596 2.562016 3.122310 3.617986 32 H 3.127292 4.449468 5.211946 6.614541 7.613450 33 H 1.081274 2.862498 3.565367 4.867867 5.896554 34 H 4.319624 2.641008 1.922198 2.495930 3.092938 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120543 5.739806 5.874170 4.948421 5.670958 37 H 8.597259 6.555447 6.819586 6.309409 7.043493 38 H 10.066320 8.347861 8.559961 8.273910 8.859050 39 H 8.576098 7.290326 6.944121 7.072396 7.207133 40 H 6.800587 5.141316 4.625557 4.606927 4.781899 41 H 3.958458 3.814231 2.720998 3.861318 3.816823 42 H 5.527205 6.124727 5.433032 6.173280 6.065533 43 H 5.046041 5.072063 4.696866 5.094052 5.354551 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037639 4.212890 2.775801 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824817 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718941 1.401057 26 C 3.860923 6.241452 5.756233 10.303394 6.767303 27 C 4.871779 7.237143 6.558569 10.544735 7.379528 28 C 6.126220 8.528822 7.910998 11.881652 8.759517 29 C 6.573416 8.982521 8.552614 12.926357 9.551941 30 C 5.866608 8.207753 7.960500 12.739926 9.094977 31 C 4.524246 6.845504 6.606870 11.496181 7.764936 32 H 6.725871 7.877743 6.987811 8.814015 7.070921 33 H 5.727962 7.630197 7.210911 11.262551 8.065112 34 H 2.456059 4.205524 3.190601 7.111635 3.797168 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774275 4.029568 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049648 9.629615 13.945280 10.622947 43 H 6.510042 8.764531 8.659182 13.630706 9.868275 44 H 3.390476 5.145680 5.013292 9.889703 6.133422 45 H 2.544599 3.911649 3.527757 8.134147 4.477008 46 H 2.764360 4.799048 4.188160 8.566961 5.082364 47 H 2.690591 4.481886 4.391375 9.420237 5.574247 48 H 3.434104 5.704710 5.401271 10.236035 6.523401 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038590 9.082112 9.040807 7.933343 6.720664 27 C 8.709880 9.620520 9.380326 8.159986 7.072490 28 C 10.092772 11.004222 10.740712 9.499056 8.435247 29 C 10.848341 11.859503 11.722823 10.536154 9.391065 30 C 10.325762 11.436391 11.462145 10.369950 9.136592 31 C 8.970654 10.104606 10.190682 9.150122 7.885586 32 H 7.840339 8.285846 8.018319 7.258235 6.753798 33 H 9.088061 10.046845 10.095855 9.184282 8.130662 34 H 5.124154 6.015096 5.859975 4.742202 3.554228 35 H 6.800224 8.070052 8.399889 7.542163 6.167028 36 H 2.929714 4.249394 5.271426 5.282828 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265321 9.061304 8.689756 7.417622 6.431415 42 H 11.926115 12.926454 12.761292 11.554261 10.430798 43 H 11.052175 12.215058 12.324294 11.278360 10.012409 44 H 7.098537 8.256928 8.569985 7.791051 6.554320 45 H 5.418162 6.521661 6.823484 6.103210 4.910205 46 H 6.438656 7.423640 7.301231 6.143040 4.914270 47 H 6.771799 7.924898 8.077503 7.111220 5.801501 48 H 7.828305 8.929707 8.929455 7.816205 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654286 5.645086 6.483803 7.257109 7.265006 33 H 3.118538 3.594332 4.004613 4.031081 3.601439 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036573 4.993669 5.047798 4.094464 36 H 7.295125 8.312987 9.599296 10.021856 9.202084 37 H 8.338111 9.150165 10.519369 11.160725 10.513820 38 H 10.060616 10.644251 12.029918 12.855612 12.386473 39 H 8.159305 8.201752 9.487588 10.617651 10.592968 40 H 5.900368 6.136345 7.477017 8.482195 8.319619 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962248 4.031723 45 H 3.458956 4.487680 5.711455 6.130629 5.424679 46 H 3.320383 3.653676 4.738869 5.444916 5.226997 47 H 4.006635 4.726722 5.642014 5.964144 5.410571 48 H 2.663786 3.188628 3.929212 4.240286 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514533 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937925 4.899525 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842284 8.677259 8.558991 5.246695 5.201356 37 H 9.136141 8.297830 9.273450 5.652403 6.812377 38 H 11.039070 9.039944 10.892914 7.038705 8.940024 39 H 9.449552 7.313997 9.450733 5.027445 8.081439 40 H 7.127325 6.394736 7.532595 2.767156 5.623243 41 H 3.368335 5.285881 4.134769 3.165038 4.518033 42 H 3.389608 8.044749 4.798044 6.928784 6.055451 43 H 2.134963 8.058998 4.132733 6.554556 4.565496 44 H 2.791911 5.150434 2.706494 3.631944 2.574910 45 H 4.098064 4.579262 3.799994 2.544909 3.017907 46 H 4.248068 7.374730 6.209553 2.666748 3.061480 47 H 4.429976 8.567316 6.828813 3.905821 2.517676 48 H 3.069207 7.874691 5.717751 3.760566 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.310183 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816691 10.106689 7.357376 5.450549 42 H 11.084967 12.244070 13.927728 11.594700 9.501907 43 H 9.709100 11.156528 13.133656 11.554044 9.237554 44 H 6.037513 7.109287 9.066265 8.305767 6.107576 45 H 4.817794 5.517064 7.341615 6.676306 4.594747 46 H 5.810672 6.875699 8.450140 6.369284 4.032608 47 H 5.372560 6.960253 8.855923 7.529303 5.142397 48 H 6.701210 8.108445 9.920196 8.081946 5.695494 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563513 7.189302 6.073259 1.774091 0.000000 46 H 3.492824 6.401573 6.062552 4.763050 4.394180 47 H 4.895078 6.879767 5.990999 4.921320 4.816775 48 H 3.550832 5.138577 4.553030 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433160714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= 0.000003 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000016 0.000012 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1365 732. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 -0.000001203 -0.000000858 2 9 -0.000000058 -0.000000339 -0.000000201 3 9 0.000001004 0.000001387 0.000000615 4 8 0.000000275 0.000000346 0.000000208 5 7 -0.000000797 0.000000295 0.000000720 6 7 -0.000000842 0.000000458 0.000000630 7 7 -0.000001000 0.000000920 0.000001234 8 7 0.000000071 -0.000000391 -0.000000415 9 7 -0.000000272 0.000000111 0.000000177 10 6 -0.000000980 0.000000771 0.000001081 11 6 -0.000000732 0.000000374 0.000000677 12 6 -0.000000456 -0.000000030 0.000000155 13 6 0.000000104 0.000000026 0.000000008 14 6 0.000000348 -0.000000314 -0.000000434 15 6 0.000000863 -0.000000242 -0.000000601 16 6 0.000000124 -0.000000604 -0.000000481 17 6 -0.000000225 -0.000001073 -0.000000714 18 6 -0.000000105 -0.000000678 -0.000000518 19 6 -0.000000222 -0.000000009 0.000000072 20 6 -0.000000141 -0.000000503 -0.000000333 21 6 -0.000000449 -0.000000854 -0.000000372 22 6 -0.000000473 -0.000000609 -0.000000287 23 6 -0.000000169 -0.000000213 -0.000000042 24 6 0.000000105 0.000000069 0.000000040 25 6 0.000000178 -0.000000021 -0.000000133 26 6 0.000000289 0.000000308 0.000000087 27 6 0.000000579 0.000000733 0.000000310 28 6 0.000000803 0.000000950 0.000000354 29 6 0.000000667 0.000000751 0.000000277 30 6 0.000000392 0.000000312 0.000000063 31 6 0.000000226 0.000000095 -0.000000028 32 1 -0.000001156 0.000000995 0.000001316 33 1 -0.000000752 0.000000461 0.000000677 34 1 0.000000199 0.000000221 0.000000055 35 1 0.000000194 -0.000000534 -0.000000527 36 1 -0.000000390 -0.000001390 -0.000000917 37 1 -0.000000669 -0.000001123 -0.000000564 38 1 -0.000000706 -0.000000835 -0.000000329 39 1 0.000000323 0.000000418 0.000000166 40 1 0.000000374 0.000000119 -0.000000087 41 1 0.000000661 0.000000916 0.000000409 42 1 0.000000819 0.000000932 0.000000347 43 1 0.000000309 0.000000136 -0.000000039 44 1 -0.000000626 -0.000000279 0.000000056 45 1 -0.000000653 -0.000000309 0.000000062 46 1 0.000001031 0.000000035 -0.000000485 47 1 0.000001037 -0.000000512 -0.000000872 48 1 0.000001039 -0.000000074 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 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 0.000000106 RMS 0.000000023 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= -2.41D-11 DEPred=-2.18D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.75652585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 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D120 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.181668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972134 6.683886 2 9 0 -2.022715 10.800293 2.799960 3 9 0 2.363350 9.401662 -0.057882 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115811 11.188028 5.100698 6 7 0 2.092489 10.915192 5.989039 7 7 0 2.736838 12.567167 4.584384 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757617 4.217059 11.984187 10 6 0 3.038579 11.766976 5.638121 11 6 0 1.518632 12.169508 4.271780 12 6 0 -0.113283 10.433299 5.104929 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349794 7.107173 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181505 7.280191 8.044545 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977500 4.699699 11.271014 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110927 6.377375 10.061339 22 6 0 0.818097 5.803890 10.912873 23 6 0 2.015373 5.291673 10.394972 24 6 0 2.267398 5.364819 9.019367 25 6 0 1.329218 5.937619 8.175656 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172040 9.309950 1.960954 28 6 0 1.278441 9.746375 0.649443 29 6 0 0.303693 10.525241 0.045847 30 6 0 -0.815981 10.874533 0.793109 31 6 0 -0.919922 10.436970 2.102816 32 1 0 3.979985 11.816107 6.168303 33 1 0 0.898800 12.558093 3.475561 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960742 4.132445 36 1 0 -2.731551 7.071914 8.950873 37 1 0 -1.022458 6.791995 10.479761 38 1 0 0.628958 5.756674 11.979923 39 1 0 3.195453 4.970130 8.619781 40 1 0 1.519427 5.989365 7.109481 41 1 0 1.954072 8.706416 2.404507 42 1 0 0.422934 10.848259 -0.982152 43 1 0 -1.610940 11.481373 0.373717 44 1 0 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6.318386 9.529201 4.990240 5.899976 18 C 2.541608 6.339326 8.787723 4.090027 5.314917 19 C 8.186566 11.574893 12.281267 8.002257 9.145331 20 C 3.981020 7.626404 9.492822 4.770564 6.023309 21 C 4.698408 8.714629 10.847441 6.093171 7.018206 22 C 6.072019 9.942516 11.648572 6.981174 7.928363 23 C 6.761972 10.214464 11.237226 6.787204 7.975308 24 C 6.292201 9.307550 9.934876 5.628966 7.112797 25 C 4.977262 7.986186 8.992228 4.490048 6.088324 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585367 4.078370 1.340210 4.026917 4.681719 29 C 7.825730 3.615655 2.348484 4.938827 5.162397 30 C 6.908513 2.342898 3.605784 4.790582 4.731324 31 C 5.588276 1.354314 4.064524 3.680152 3.700757 32 H 7.951310 6.957732 6.870839 4.772578 3.120538 33 H 6.798875 3.475852 4.959151 4.242348 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180703 35 H 2.836822 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227516 10.608648 6.054375 6.824107 37 H 4.422724 8.720454 11.371718 6.593324 7.268536 38 H 6.770981 10.804684 12.696566 8.003225 8.778403 39 H 7.117953 9.751430 9.779197 5.816441 7.441176 40 H 4.918270 7.366395 7.982923 3.637278 5.587862 41 H 6.558436 4.511712 2.591184 2.240932 3.759059 42 H 8.859641 4.504206 2.590779 5.982508 6.131606 43 H 7.345506 2.553446 4.506269 5.759951 5.464941 44 H 4.159711 2.309261 6.124343 3.357273 2.074355 45 H 3.480445 3.831551 6.766401 2.732968 2.038050 46 H 4.210512 4.649887 5.477954 2.605014 5.157841 47 H 3.467481 4.391935 6.575050 3.931240 5.952275 48 H 4.608108 3.475539 4.880063 3.343435 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400905 6.393855 0.000000 9 N 9.142179 11.203722 7.629445 0.000000 10 C 1.320518 1.357098 5.688201 9.888924 0.000000 11 C 2.202635 1.319046 5.642833 11.302023 2.083065 12 C 2.424727 3.598270 3.370553 10.047373 3.463701 13 C 3.299932 4.399371 2.972979 10.018956 4.284465 14 C 4.596133 5.887069 2.477995 10.049375 5.713206 15 C 5.726451 6.913522 3.170741 10.356380 6.764268 16 C 4.676542 6.406693 1.303203 8.889421 5.947618 17 C 5.975396 8.007180 2.305106 7.757366 7.291872 18 C 5.188836 7.325039 1.377267 6.860369 6.489277 19 C 8.204564 10.327923 6.484383 1.161955 9.037678 20 C 5.575125 7.814122 2.460772 5.391485 6.785896 21 C 6.483090 8.741872 3.729975 4.830108 7.650624 22 C 7.210661 9.459031 4.874382 3.508066 8.265105 23 C 7.144380 9.338965 5.086785 2.591488 8.099638 24 C 6.326146 8.471321 4.247748 3.511162 7.281152 25 C 5.490001 7.670042 2.867020 4.833462 6.583495 26 C 4.052586 4.377413 4.430648 11.359815 4.677865 27 C 4.432775 4.465472 5.192091 11.536374 4.800261 28 C 5.526309 5.056437 6.541477 12.852862 5.662846 29 C 6.218792 5.539673 7.211679 13.937242 6.347837 30 C 5.954707 5.464549 6.689221 13.801449 6.255256 31 C 4.940247 4.905896 5.362567 12.578083 5.471475 32 H 2.099149 2.149025 6.299698 9.571807 1.081551 33 H 3.231344 2.146615 6.146478 12.253260 3.143435 34 H 3.187573 4.945540 1.946078 8.173038 4.307434 35 H 5.079533 6.140741 3.321553 10.945197 6.141513 36 H 6.842120 8.897602 3.348333 7.711063 8.143239 37 H 6.846184 9.068649 4.070301 5.634066 8.042633 38 H 8.040083 10.272292 5.833905 3.486967 9.063579 39 H 6.594019 8.614507 4.888417 3.493189 7.423747 40 H 5.084050 7.150223 2.517608 5.649188 6.152521 41 H 4.212685 4.502220 4.937282 10.732072 4.582515 42 H 7.168639 6.268582 8.285431 14.940511 7.177301 43 H 6.750392 6.149134 7.447539 14.710360 7.029478 44 H 3.252660 3.966347 4.092032 10.983484 4.115275 45 H 2.499607 4.181590 2.757100 9.226327 3.733250 46 H 5.616737 6.922441 2.988372 9.630097 6.632279 47 H 6.621222 7.907317 3.466602 10.528606 7.723573 48 H 6.082934 6.931984 4.178297 11.320467 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199319 4.781315 4.814830 3.912039 4.671491 18 C 6.650003 4.379669 4.270401 3.668769 4.344784 19 C 10.340001 8.969265 8.934648 8.918502 9.256072 20 C 7.357541 5.361035 5.284902 4.931626 5.474775 21 C 8.350046 6.404415 6.529797 6.143833 6.764960 22 C 9.225832 7.485393 7.597315 7.341608 7.879001 23 C 9.221977 7.678024 7.633455 7.540952 7.927162 24 C 8.330909 6.832274 6.601545 6.595638 6.864925 25 C 7.356125 5.632168 5.345028 5.233722 5.555884 26 C 3.298954 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531400 3.620878 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660625 29 C 4.694486 5.077069 4.349244 5.121834 5.100187 30 C 4.385034 4.390930 3.847890 4.419906 4.641342 31 C 3.694947 3.108595 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613451 33 H 1.081274 2.862499 3.565363 4.867867 5.896551 34 H 4.319610 2.641006 1.922197 2.495932 3.092945 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120556 5.739819 5.874175 4.948421 5.670951 37 H 8.597315 6.555495 6.819615 6.309419 7.043488 38 H 10.066352 8.347891 8.559979 8.273916 8.859049 39 H 8.576006 7.290276 6.944090 7.072390 7.207154 40 H 6.800494 5.141257 4.625518 4.606920 4.781924 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527210 6.124726 5.433032 6.173280 6.065530 43 H 5.046052 5.072062 4.696866 5.094051 5.354547 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037631 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717027 1.401720 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756234 10.303388 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982523 8.552615 12.926351 9.551940 30 C 5.866608 8.207757 7.960501 12.739920 9.094976 31 C 4.524248 6.845509 6.606872 11.496175 7.764935 32 H 6.725864 7.877740 6.987795 8.813961 7.070894 33 H 5.727965 7.630212 7.210912 11.262523 8.065104 34 H 2.456059 4.205525 3.190601 7.111629 3.797165 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826292 2.740803 2.728041 4.582951 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682802 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783462 6.917243 42 H 7.638275 10.049650 9.629616 13.945274 10.622946 43 H 6.510043 8.764536 8.659183 13.630700 9.868274 44 H 3.390484 5.145699 5.013301 9.889697 6.133426 45 H 2.544599 3.911660 3.527761 8.134140 4.477008 46 H 2.764363 4.799047 4.188166 8.566978 5.082375 47 H 2.690588 4.481874 4.391373 9.420246 5.574250 48 H 3.434104 5.704705 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040803 7.933325 6.720645 27 C 8.709893 9.620529 9.380321 8.159967 7.072470 28 C 10.092784 11.004232 10.740707 9.499037 8.435229 29 C 10.848354 11.859512 11.722819 10.536136 9.391047 30 C 10.325774 11.436401 11.462141 10.369933 9.136575 31 C 8.970668 10.104616 10.190678 9.150105 7.885568 32 H 7.840351 8.285846 8.018271 7.258143 6.753714 33 H 9.088085 10.046859 10.095833 9.184228 8.130610 34 H 5.124166 6.015104 5.859970 4.742182 3.554205 35 H 6.800229 8.070055 8.399888 7.542158 6.167023 36 H 2.929708 4.249392 5.271430 5.282837 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061313 8.689750 7.417602 6.431395 42 H 11.926127 12.926463 12.761288 11.554244 10.430780 43 H 11.052188 12.215067 12.324290 11.278343 10.012392 44 H 7.098566 8.256949 8.569981 7.791025 6.554294 45 H 5.418190 6.521681 6.823479 6.103180 4.910172 46 H 6.438660 7.423647 7.301246 6.143064 4.914294 47 H 6.771788 7.924892 8.077511 7.111242 5.801524 48 H 7.828307 8.929712 8.929466 7.816222 6.535087 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645101 6.483823 7.257130 7.265023 33 H 3.118533 3.594318 4.004601 4.031077 3.601443 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758100 4.036574 4.993671 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202088 37 H 8.338138 9.150190 10.519394 11.160751 10.513847 38 H 10.060633 10.644268 12.029935 12.855629 12.386490 39 H 8.159275 8.201720 9.487557 10.617621 10.592939 40 H 5.900333 6.136309 7.476984 8.482164 8.319588 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727523 3.971582 4.907408 4.962243 4.031718 45 H 3.458956 4.487682 5.711456 6.130628 5.424677 46 H 3.320377 3.653668 4.738860 5.444906 5.226988 47 H 4.006636 4.726722 5.642015 5.964144 5.410571 48 H 2.663787 3.188632 3.929215 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113092 4.158739 0.000000 34 H 4.433457 4.937913 4.899512 0.000000 35 H 2.823115 7.116703 4.801458 3.496261 0.000000 36 H 7.842289 8.677257 8.559009 5.246697 5.201356 37 H 9.136168 8.297880 9.273507 5.652427 6.812387 38 H 11.039088 9.039969 10.892947 7.038720 8.940028 39 H 9.449523 7.313866 9.450650 5.027413 8.081431 40 H 7.127294 6.394614 7.532512 2.767107 5.623234 41 H 3.368335 5.285893 4.134752 3.165039 4.518034 42 H 3.389608 8.044772 4.798040 6.928784 6.055453 43 H 2.134963 8.059016 4.132742 6.554556 4.565497 44 H 2.791907 5.150434 2.706499 3.631943 2.574910 45 H 4.098061 4.579261 3.799996 2.544909 3.017898 46 H 4.248061 7.374729 6.209542 2.666757 3.061480 47 H 4.429976 8.567314 6.828813 3.905825 2.517678 48 H 3.069203 7.874700 5.717748 3.760577 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310163 0.000000 38 H 4.711478 2.459583 0.000000 39 H 6.297340 4.956762 4.300709 0.000000 40 H 4.757463 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816715 10.106705 7.357342 5.450510 42 H 11.084969 12.244096 13.927745 11.594670 9.501877 43 H 9.709104 11.156555 13.133673 11.554016 9.237526 44 H 6.037534 7.109340 9.066300 8.305723 6.107527 45 H 4.817807 5.517117 7.341649 6.676260 4.594689 46 H 5.810670 6.875697 8.450143 6.369314 4.032644 47 H 5.372546 6.960231 8.855909 7.529335 5.142436 48 H 6.701203 8.108444 9.920198 8.081968 5.695517 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961567 4.511423 0.000000 45 H 4.563516 7.189301 6.073256 1.774091 0.000000 46 H 3.492818 6.401563 6.062543 4.763050 4.394182 47 H 4.895078 6.879768 5.990999 4.921322 4.816771 48 H 3.550840 5.138575 4.553024 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435955812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2340 2304. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2208 1157. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000001127 -0.000000898 2 9 -0.000000023 -0.000000349 -0.000000289 3 9 0.000001090 0.000001371 0.000000559 4 8 0.000000261 0.000000353 0.000000059 5 7 -0.000000634 0.000000435 0.000000214 6 7 -0.000000713 0.000000304 0.000001017 7 7 -0.000001126 0.000000670 0.000000903 8 7 0.000000128 -0.000000412 -0.000000296 9 7 -0.000000149 0.000000102 0.000000237 10 6 -0.000001124 0.000000858 0.000001122 11 6 -0.000000762 0.000000755 0.000000967 12 6 -0.000000609 -0.000000281 0.000000151 13 6 0.000000124 0.000000214 -0.000000028 14 6 0.000000242 -0.000000478 -0.000000376 15 6 0.000000944 -0.000000176 -0.000000588 16 6 0.000000027 -0.000000499 -0.000000610 17 6 -0.000000243 -0.000001096 -0.000000791 18 6 -0.000000092 -0.000000717 -0.000000406 19 6 -0.000000497 0.000000026 -0.000000069 20 6 -0.000000086 -0.000000531 -0.000000335 21 6 -0.000000447 -0.000000742 -0.000000452 22 6 -0.000000241 -0.000000709 -0.000000274 23 6 -0.000000160 -0.000000167 -0.000000071 24 6 0.000000067 0.000000065 0.000000122 25 6 0.000000160 -0.000000149 -0.000000062 26 6 0.000000333 0.000000284 0.000000125 27 6 0.000000600 0.000000751 0.000000282 28 6 0.000000680 0.000000958 0.000000509 29 6 0.000000672 0.000000765 0.000000252 30 6 0.000000407 0.000000304 0.000000047 31 6 0.000000179 0.000000115 0.000000050 32 1 -0.000001150 0.000000976 0.000001312 33 1 -0.000000712 0.000000405 0.000000770 34 1 0.000000154 0.000000188 0.000000108 35 1 0.000000186 -0.000000588 -0.000000538 36 1 -0.000000362 -0.000001424 -0.000000910 37 1 -0.000000666 -0.000001064 -0.000000560 38 1 -0.000000700 -0.000000789 -0.000000342 39 1 0.000000257 0.000000399 0.000000178 40 1 0.000000335 0.000000110 -0.000000097 41 1 0.000000670 0.000000912 0.000000395 42 1 0.000000809 0.000000929 0.000000354 43 1 0.000000314 0.000000128 -0.000000044 44 1 -0.000000571 -0.000000279 0.000000066 45 1 -0.000000603 -0.000000231 0.000000142 46 1 0.000001018 0.000000012 -0.000000478 47 1 0.000001027 -0.000000512 -0.000000891 48 1 0.000001046 -0.000000070 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001424 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 0.000000236 RMS 0.000000057 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 1.55D-11 DEPred=-1.18D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-7.01405516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 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0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.701633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961280 7.972157 6.683891 2 9 0 -2.022721 10.800273 2.799953 3 9 0 2.363375 9.401692 -0.057866 4 8 0 1.083674 8.433651 4.451403 5 7 0 1.115789 11.188044 5.100697 6 7 0 2.092478 10.915218 5.989027 7 7 0 2.736787 12.567216 4.584379 8 7 0 -0.483740 7.382282 6.488680 9 7 0 3.757596 4.217010 11.984181 10 6 0 3.038550 11.767022 5.638108 11 6 0 1.518584 12.169540 4.271784 12 6 0 -0.113293 10.433296 5.104932 13 6 0 -0.057442 9.194436 4.170708 14 6 0 -1.348425 8.333682 4.370283 15 6 0 -1.349764 7.107157 3.450945 16 6 0 -1.467932 7.888962 5.800945 17 6 0 -2.181492 7.280216 8.044552 18 6 0 -0.860937 7.037301 7.767576 19 6 0 2.977482 4.699657 11.271010 20 6 0 0.126037 6.446910 8.681543 21 6 0 -0.110886 6.377451 10.061348 22 6 0 0.818132 5.803955 10.912882 23 6 0 2.015363 5.291644 10.394969 24 6 0 2.267350 5.364708 9.019353 25 6 0 1.329177 5.937521 8.175643 26 6 0 0.054300 9.652227 2.721914 27 6 0 1.172055 9.309965 1.960963 28 6 0 1.278458 9.746393 0.649453 29 6 0 0.303705 10.525249 0.045853 30 6 0 -0.815976 10.874528 0.793109 31 6 0 -0.919920 10.436963 2.102815 32 1 0 3.979961 11.816165 6.168282 33 1 0 0.898738 12.558120 3.475575 34 1 0 0.937442 8.020063 5.322185 35 1 0 -2.212717 8.960718 4.132432 36 1 0 -2.731534 7.071949 8.950885 37 1 0 -1.022379 6.792147 10.479776 38 1 0 0.629024 5.756803 11.979940 39 1 0 3.195370 4.969947 8.619758 40 1 0 1.519355 5.989206 7.109458 41 1 0 1.954091 8.706438 2.404519 42 1 0 0.422948 10.848269 -0.982145 43 1 0 -1.610940 11.481360 0.373713 44 1 0 -0.936762 11.089825 4.817268 45 1 0 -0.268737 10.108203 6.135433 46 1 0 -0.459611 6.501008 3.633328 47 1 0 -2.235831 6.493262 3.632618 48 1 0 -1.352864 7.413199 2.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895315 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643128 4.240033 4.786256 0.000000 5 N 5.428713 3.910758 5.599848 2.830070 0.000000 6 N 5.889390 5.207520 6.239315 3.088713 1.348142 7 N 7.615148 5.381373 5.631200 4.453855 2.190053 8 N 2.554264 5.259071 7.418986 2.777168 4.355320 9 N 9.345453 12.692575 13.184676 9.037293 10.146764 10 C 7.175836 5.882703 6.204415 4.042422 2.078711 11 C 6.595867 4.072102 5.207737 3.765405 1.346356 12 C 4.081831 3.015545 5.818297 2.420415 1.442326 13 C 4.030177 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875935 2.435505 3.840994 15 C 3.714451 3.809957 5.600362 2.946544 5.045223 16 C 1.736837 4.217757 7.161909 2.937455 4.248517 17 C 1.714133 6.318373 9.529200 4.990235 5.899955 18 C 2.541608 6.339320 8.787723 4.090026 5.314918 19 C 8.186563 11.574902 12.281274 8.002266 9.145372 20 C 3.981019 7.626404 9.492824 4.770566 6.023324 21 C 4.698409 8.714604 10.847419 6.093146 7.018162 22 C 6.072019 9.942498 11.648554 6.981156 7.928337 23 C 6.761969 10.214469 11.237232 6.787211 7.975343 24 C 6.292197 9.307578 9.934906 5.629002 7.112890 25 C 4.977257 7.986214 8.992258 4.490089 6.088417 26 C 5.254866 2.374472 3.622399 2.352800 3.023921 27 C 6.417182 3.623743 2.345918 2.641595 3.658999 28 C 7.585363 4.078369 1.340210 4.026916 4.681708 29 C 7.825724 3.615655 2.348484 4.938826 5.162386 30 C 6.908502 2.342898 3.605784 4.790581 4.731313 31 C 5.588262 1.354314 4.064524 3.680151 3.700747 32 H 7.951293 6.957719 6.870803 4.772583 3.120538 33 H 6.798830 3.475833 4.959174 4.242369 2.136643 34 H 4.129960 4.780563 5.734730 0.975039 3.180718 35 H 2.836819 2.279378 6.220424 3.353466 4.120372 36 H 2.449983 7.227502 10.608647 6.054369 6.824081 37 H 4.422726 8.720404 11.371674 6.593276 7.268436 38 H 6.770983 10.804652 12.696534 8.003193 8.778343 39 H 7.117948 9.751477 9.779251 5.816502 7.441316 40 H 4.918261 7.366445 7.982980 3.637360 5.588015 41 H 6.558434 4.511712 2.591184 2.240931 3.759054 42 H 8.859635 4.504205 2.590779 5.982506 6.131594 43 H 7.345493 2.553445 4.506269 5.759951 5.464930 44 H 4.159665 2.309266 6.124348 3.357273 2.074354 45 H 3.480414 3.831560 6.766397 2.732965 2.038050 46 H 4.210530 4.649894 5.477968 2.605011 5.157845 47 H 3.467517 4.391935 6.575054 3.931238 5.952276 48 H 4.608128 3.475546 4.880062 3.343424 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400931 6.393879 0.000000 9 N 9.142236 11.203796 7.629443 0.000000 10 C 1.320517 1.357098 5.688229 9.889002 0.000000 11 C 2.202635 1.319045 5.642851 11.302078 2.083065 12 C 2.424727 3.598270 3.370560 10.047391 3.463701 13 C 3.299929 4.399373 2.972983 10.018964 4.284464 14 C 4.596137 5.887071 2.477994 10.049373 5.713209 15 C 5.726449 6.913524 3.170729 10.356359 6.764268 16 C 4.676550 6.406696 1.303203 8.889420 5.947625 17 C 5.975387 8.007161 2.305106 7.757362 7.291862 18 C 5.188847 7.325047 1.377267 6.860367 6.489291 19 C 8.204619 10.327993 6.484382 1.161955 9.037752 20 C 5.575152 7.814149 2.460772 5.391483 6.785929 21 C 6.483051 8.741832 3.729968 4.830108 7.650587 22 C 7.210640 9.459011 4.874377 3.508066 8.265088 23 C 7.144429 9.339023 5.086784 2.591488 8.099702 24 C 6.326264 8.471451 4.247753 3.511161 7.281291 25 C 5.490117 7.670162 2.867027 4.833460 6.583625 26 C 4.052572 4.377405 4.430650 11.359822 4.677852 27 C 4.432754 4.465466 5.192094 11.536381 4.800243 28 C 5.526285 5.056423 6.541478 12.852869 5.662821 29 C 6.218770 5.539652 7.211680 13.937249 6.347811 30 C 5.954689 5.464526 6.689222 13.801456 6.255233 31 C 4.940234 4.905879 5.362569 12.578091 5.471457 32 H 2.099149 2.149024 6.299730 9.571901 1.081551 33 H 3.231344 2.146615 6.146491 12.253309 3.143435 34 H 3.187586 4.945563 1.946082 8.173045 4.307454 35 H 5.079539 6.140738 3.321555 10.945198 6.141515 36 H 6.842106 8.897576 3.348333 7.711055 8.143222 37 H 6.846085 9.068542 4.070287 5.634069 8.042530 38 H 8.040024 10.272230 5.833898 3.486968 9.063520 39 H 6.594192 8.614701 4.888426 3.493186 7.423952 40 H 5.084234 7.150412 2.517622 5.649187 6.152722 41 H 4.212666 4.502223 4.937285 10.732079 4.582502 42 H 7.168616 6.268558 8.285432 14.940518 7.177272 43 H 6.750376 6.149108 7.447540 14.710368 7.029454 44 H 3.252661 3.966344 4.092032 10.983498 4.115274 45 H 2.499609 4.181589 2.757109 9.226340 3.733251 46 H 5.616736 6.922452 2.988355 9.630068 6.632283 47 H 6.621225 7.907319 3.466593 10.528584 7.723576 48 H 6.082924 6.931979 4.178286 11.320444 6.979492 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368281 1.552632 0.000000 14 C 4.789911 2.544334 1.564406 0.000000 15 C 5.876131 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965318 2.520201 1.502948 2.479452 17 C 7.199294 4.781289 4.814820 3.912039 4.671503 18 C 6.650004 4.379660 4.270397 3.668767 4.344782 19 C 10.340053 8.969282 8.934657 8.918500 9.256053 20 C 7.357558 5.361035 5.284903 4.931624 5.474766 21 C 8.350001 6.404369 6.529771 6.143824 6.764962 22 C 9.225806 7.485362 7.597296 7.341601 7.878998 23 C 9.222020 7.678037 7.633462 7.540949 7.927145 24 C 8.331014 6.832330 6.601578 6.595642 6.864896 25 C 7.356225 5.632226 5.345064 5.233728 5.555856 26 C 3.298953 2.513350 1.523503 2.534426 2.996709 27 C 3.692851 3.577503 2.531399 3.620879 3.664966 28 C 4.364698 4.718061 3.806379 4.768736 4.660630 29 C 4.694478 5.077069 4.349244 5.121835 5.100193 30 C 4.385021 4.390930 3.847890 4.419906 4.641348 31 C 3.694936 3.108596 2.562015 3.122309 3.617987 32 H 3.127292 4.449468 5.211946 6.614543 7.613451 33 H 1.081274 2.862498 3.565370 4.867866 5.896556 34 H 4.319633 2.641010 1.922198 2.495930 3.092935 35 H 4.923267 2.742593 2.168247 1.093959 2.155181 36 H 8.120524 5.739790 5.874164 4.948422 5.670967 37 H 8.597210 6.555406 6.819563 6.309402 7.043499 38 H 10.066290 8.347836 8.559946 8.273905 8.859053 39 H 8.576167 7.290366 6.944145 7.072400 7.207117 40 H 6.800657 5.141362 4.625586 4.606932 4.781880 41 H 3.958462 3.814229 2.720998 3.861319 3.816827 42 H 5.527201 6.124726 5.433032 6.173281 6.065536 43 H 5.046035 5.072063 4.696866 5.094051 5.354552 44 H 2.737163 1.091734 2.187177 2.822337 4.230728 45 H 3.304061 1.091687 2.177099 2.725877 4.169097 46 H 6.037644 4.212890 2.775802 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824817 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609411 5.698428 0.000000 20 C 3.594175 2.534727 1.469018 4.229535 0.000000 21 C 4.719881 3.028177 2.501873 3.717027 1.401720 22 C 5.975387 4.405043 3.772713 2.451637 2.423069 23 C 6.323327 5.205042 4.268912 1.429535 2.800004 24 C 5.539164 4.940810 3.761740 2.452863 2.422911 25 C 4.155855 3.760959 2.484479 3.718940 1.401057 26 C 3.860922 6.241448 5.756231 10.303396 6.767302 27 C 4.871780 7.237141 6.558567 10.544736 7.379528 28 C 6.126220 8.528820 7.910996 11.881653 8.759517 29 C 6.573415 8.982518 8.552612 12.926359 9.551940 30 C 5.866606 8.207749 7.960498 12.739928 9.094976 31 C 4.524245 6.845499 6.606868 11.496183 7.764935 32 H 6.725874 7.877736 6.987815 8.814050 7.070934 33 H 5.727959 7.630180 7.210907 11.262568 8.065115 34 H 2.456058 4.205521 3.190600 7.111637 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213719 6.603303 2.937504 37 H 4.826280 2.740815 2.728038 4.582953 2.161409 38 H 6.864642 5.070214 4.647975 2.671216 3.407150 39 H 6.181646 5.880378 4.631824 2.673886 3.406765 40 H 3.774277 4.029563 2.682799 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783470 6.917245 42 H 7.638275 10.049646 9.629614 13.945282 10.622947 43 H 6.510040 8.764526 8.659179 13.630708 9.868274 44 H 3.390470 5.145662 5.013284 9.889709 6.133419 45 H 2.544598 3.911633 3.527751 8.134153 4.477007 46 H 2.764362 4.799056 4.188160 8.566951 5.082360 47 H 2.690593 4.481898 4.391377 9.420227 5.574245 48 H 3.434104 5.704716 5.401271 10.236027 6.523399 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038578 9.082103 9.040809 7.933356 6.720677 27 C 8.709869 9.620510 9.380327 8.159999 7.072503 28 C 10.092761 11.004213 10.740712 9.499068 8.435259 29 C 10.848330 11.859493 11.722824 10.536166 9.391077 30 C 10.325750 11.436382 11.462146 10.369962 9.136603 31 C 8.970643 10.104597 10.190683 9.150134 7.885598 32 H 7.840319 8.285835 8.018348 7.258301 6.753858 33 H 9.088038 10.046830 10.095868 9.184321 8.130698 34 H 5.124142 6.015087 5.859977 4.742216 3.554245 35 H 6.800221 8.070049 8.399889 7.542167 6.167032 36 H 2.929719 4.249396 5.271422 5.282821 4.286876 37 H 1.085300 2.133445 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265310 9.061295 8.689757 7.417635 6.431429 42 H 11.926103 12.926444 12.761293 11.554273 10.430809 43 H 11.052164 12.215049 12.324295 11.278371 10.012420 44 H 7.098515 8.256912 8.569988 7.791073 6.554342 45 H 5.418139 6.521645 6.823489 6.103234 4.910231 46 H 6.438658 7.423639 7.301222 6.143025 4.914255 47 H 6.771807 7.924902 8.077495 7.111201 5.801483 48 H 7.828306 8.929706 8.929448 7.816194 6.535061 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654280 5.645078 6.483791 7.257097 7.264996 33 H 3.118541 3.594338 4.004618 4.031082 3.601437 34 H 3.194574 3.607866 4.993088 5.875139 5.633380 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295120 8.312985 9.599295 10.021854 9.202080 37 H 8.338088 9.150143 10.519348 11.160704 10.513798 38 H 10.060600 10.644235 12.029902 12.855596 12.386458 39 H 8.159328 8.201775 9.487610 10.617672 10.592989 40 H 5.900394 6.136372 7.477042 8.482218 8.319640 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381533 2.165065 1.084484 44 H 2.727527 3.971585 4.907412 4.962248 4.031724 45 H 3.458956 4.487679 5.711453 6.130629 5.424680 46 H 3.320386 3.653680 4.738873 5.444919 5.226999 47 H 4.006637 4.726725 5.642017 5.964146 5.410572 48 H 2.663787 3.188630 3.929215 4.240289 3.854513 31 32 33 34 35 31 C 0.000000 32 H 6.514526 0.000000 33 H 3.113085 4.158738 0.000000 34 H 4.433457 4.937933 4.899534 0.000000 35 H 2.823113 7.116706 4.801449 3.496262 0.000000 36 H 7.842278 8.677247 8.558970 5.246691 5.201356 37 H 9.136119 8.297779 9.273402 5.652382 6.812369 38 H 11.039055 9.039912 10.892883 7.038691 8.940019 39 H 9.449573 7.314097 9.450795 5.027468 8.081445 40 H 7.127348 6.394829 7.532657 2.767192 5.623249 41 H 3.368335 5.285873 4.134777 3.165037 4.518034 42 H 3.389609 8.044735 4.798045 6.928783 6.055451 43 H 2.134963 8.058988 4.132728 6.554556 4.565495 44 H 2.791912 5.150434 2.706491 3.631945 2.574909 45 H 4.098065 4.579263 3.799993 2.544910 3.017911 46 H 4.248070 7.374732 6.209558 2.666744 3.061481 47 H 4.429977 8.567318 6.828813 3.905819 2.517675 48 H 3.069209 7.874689 5.717753 3.760562 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.310196 0.000000 38 H 4.711490 2.459586 0.000000 39 H 6.297321 4.956762 4.300709 0.000000 40 H 4.757441 4.296996 4.956642 2.475665 0.000000 41 H 8.214715 8.816670 10.106673 7.357400 5.450578 42 H 11.084964 12.244049 13.927712 11.594721 9.501929 43 H 9.709094 11.156506 13.133640 11.554063 9.237574 44 H 6.037493 7.109245 9.066239 8.305803 6.107616 45 H 4.817776 5.517020 7.341588 6.676345 4.594794 46 H 5.810682 6.875705 8.450142 6.369263 4.032584 47 H 5.372575 6.960271 8.855933 7.529276 5.142365 48 H 6.701219 8.108449 9.920197 8.081932 5.695478 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961573 4.511430 0.000000 45 H 4.563511 7.189301 6.073260 1.774091 0.000000 46 H 3.492829 6.401577 6.062554 4.763049 4.394180 47 H 4.895081 6.879770 5.990999 4.921318 4.816776 48 H 3.550835 5.138580 4.553032 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312748 0.0724248 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433979630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000029 0.000018 -0.000024 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2747 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2976 2766. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000208 -0.000001201 -0.000000772 2 9 -0.000000096 -0.000000290 -0.000000163 3 9 0.000000952 0.000001391 0.000000655 4 8 0.000000279 0.000000405 0.000000322 5 7 -0.000000830 0.000000030 0.000001055 6 7 -0.000001052 0.000000698 0.000000409 7 7 -0.000000787 0.000001076 0.000001490 8 7 0.000000093 -0.000000349 -0.000000447 9 7 -0.000000338 0.000000053 0.000000200 10 6 -0.000000795 0.000000681 0.000000989 11 6 -0.000000905 0.000000176 0.000000524 12 6 -0.000000309 0.000000230 0.000000160 13 6 0.000000047 -0.000000239 0.000000028 14 6 0.000000421 -0.000000171 -0.000000483 15 6 0.000000758 -0.000000266 -0.000000626 16 6 0.000000212 -0.000000690 -0.000000360 17 6 -0.000000241 -0.000001117 -0.000000744 18 6 -0.000000122 -0.000000655 -0.000000567 19 6 -0.000000089 0.000000111 0.000000019 20 6 -0.000000197 -0.000000484 -0.000000406 21 6 -0.000000425 -0.000000855 -0.000000236 22 6 -0.000000635 -0.000000572 -0.000000298 23 6 -0.000000124 -0.000000324 0.000000049 24 6 0.000000160 0.000000062 0.000000052 25 6 0.000000170 -0.000000000 -0.000000233 26 6 0.000000263 0.000000326 0.000000009 27 6 0.000000562 0.000000732 0.000000349 28 6 0.000000871 0.000000973 0.000000210 29 6 0.000000680 0.000000719 0.000000314 30 6 0.000000359 0.000000330 0.000000091 31 6 0.000000259 0.000000076 -0.000000158 32 1 -0.000001149 0.000000995 0.000001326 33 1 -0.000000779 0.000000516 0.000000604 34 1 0.000000212 0.000000204 0.000000034 35 1 0.000000208 -0.000000529 -0.000000528 36 1 -0.000000431 -0.000001358 -0.000000950 37 1 -0.000000647 -0.000001175 -0.000000567 38 1 -0.000000722 -0.000000855 -0.000000340 39 1 0.000000350 0.000000440 0.000000144 40 1 0.000000405 0.000000129 -0.000000052 41 1 0.000000641 0.000000914 0.000000415 42 1 0.000000826 0.000000937 0.000000334 43 1 0.000000307 0.000000143 -0.000000039 44 1 -0.000000679 -0.000000307 0.000000086 45 1 -0.000000658 -0.000000345 -0.000000011 46 1 0.000001079 0.000000024 -0.000000448 47 1 0.000001065 -0.000000507 -0.000000883 48 1 0.000001039 -0.000000082 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000074 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= 2.00D-11 DEPred=-3.70D-11 R=-5.41D-01 Trust test=-5.41D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.25513164D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42160 0.57840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 -0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 -0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 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-0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 -0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 -0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A22 1.92631 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86940 0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 0.00000 -0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 -0.00000 0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 -0.00000 0.00000 -0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 -0.00000 0.00000 1.92822 A29 1.88480 0.00000 -0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 -0.00000 0.00000 -0.00000 1.91143 A31 1.90451 0.00000 -0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 -0.00000 0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 -0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 -0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 -0.00000 0.00000 -0.00000 1.98197 A40 2.13899 -0.00000 -0.00000 -0.00000 -0.00000 2.13899 A41 2.16197 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 -0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 -0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 -0.00000 0.00000 2.09732 A53 2.07679 -0.00000 -0.00000 0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 -0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A58 2.09724 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 -0.00000 0.00000 2.10812 A64 2.08101 0.00000 0.00000 -0.00000 0.00000 2.08101 A65 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A66 2.09883 0.00000 0.00000 -0.00000 0.00000 2.09883 A67 2.14069 -0.00000 -0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 -0.00000 -0.00000 -0.00000 2.04351 A69 2.09482 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 -0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 -0.00000 0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 0.00000 2.07197 A73 2.07601 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.582852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972144 6.683888 2 9 0 -2.022718 10.800285 2.799957 3 9 0 2.363361 9.401675 -0.057875 4 8 0 1.083669 8.433646 4.451400 5 7 0 1.115802 11.188034 5.100698 6 7 0 2.092484 10.915203 5.989034 7 7 0 2.736817 12.567187 4.584383 8 7 0 -0.483743 7.382292 6.488683 9 7 0 3.757608 4.217039 11.984184 10 6 0 3.038567 11.766995 5.638116 11 6 0 1.518612 12.169521 4.271782 12 6 0 -0.113287 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348432 8.333690 4.370285 15 6 0 -1.349781 7.107166 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181499 7.280202 8.044548 18 6 0 -0.860941 7.037300 7.767576 19 6 0 2.977493 4.699682 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110909 6.377407 10.061343 22 6 0 0.818112 5.803918 10.912877 23 6 0 2.015369 5.291661 10.394971 24 6 0 2.267378 5.364772 9.019361 25 6 0 1.329201 5.937577 8.175650 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172046 9.309956 1.960958 28 6 0 1.278448 9.746383 0.649447 29 6 0 0.303698 10.525244 0.045849 30 6 0 -0.815979 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102815 32 1 0 3.979975 11.816131 6.168295 33 1 0 0.898774 12.558104 3.475567 34 1 0 0.937437 8.020063 5.322184 35 1 0 -2.212720 8.960732 4.132440 36 1 0 -2.731544 7.071929 8.950878 37 1 0 -1.022424 6.792060 10.479767 38 1 0 0.628987 5.756729 11.979930 39 1 0 3.195418 4.970052 8.619771 40 1 0 1.519397 5.989297 7.109471 41 1 0 1.954080 8.706425 2.404512 42 1 0 0.422940 10.848264 -0.982149 43 1 0 -1.610940 11.481368 0.373715 44 1 0 -0.936750 11.089834 4.817265 45 1 0 -0.268736 10.108205 6.135431 46 1 0 -0.459629 6.501014 3.633321 47 1 0 -2.235849 6.493274 3.632624 48 1 0 -1.352888 7.413210 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895326 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786256 0.000000 5 N 5.428730 3.910763 5.599854 2.830066 0.000000 6 N 5.889400 5.207524 6.239331 3.088713 1.348142 7 N 7.615166 5.381384 5.631207 4.453846 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355310 9 N 9.345455 12.692570 13.184672 9.037288 10.146739 10 C 7.175849 5.882710 6.204431 4.042417 2.078711 11 C 6.595888 4.072112 5.207735 3.765395 1.346356 12 C 4.081850 3.015544 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714439 3.809955 5.600359 2.946547 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318381 9.529201 4.990238 5.899966 18 C 2.541608 6.339324 8.787723 4.090027 5.314917 19 C 8.186564 11.574897 12.281269 8.002260 9.145348 20 C 3.981020 7.626404 9.492823 4.770565 6.023315 21 C 4.698409 8.714619 10.847432 6.093160 7.018187 22 C 6.072019 9.942508 11.648564 6.981166 7.928351 23 C 6.761971 10.214466 11.237229 6.787207 7.975323 24 C 6.292200 9.307562 9.934889 5.628981 7.112836 25 C 4.977260 7.986198 8.992241 4.490066 6.088363 26 C 5.254872 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659004 28 C 7.585366 4.078370 1.340210 4.026917 4.681714 29 C 7.825728 3.615655 2.348484 4.938827 5.162393 30 C 6.908508 2.342898 3.605784 4.790581 4.731319 31 C 5.588270 1.354314 4.064524 3.680152 3.700753 32 H 7.951302 6.957727 6.870825 4.772580 3.120538 33 H 6.798856 3.475844 4.959160 4.242356 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180709 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227510 10.608648 6.054372 6.824095 37 H 4.422725 8.720433 11.371699 6.593304 7.268493 38 H 6.770982 10.804671 12.696552 8.003212 8.778377 39 H 7.117951 9.751450 9.779220 5.816467 7.441235 40 H 4.918266 7.366417 7.982948 3.637313 5.587927 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859639 4.504206 2.590779 5.982507 6.131601 43 H 7.345501 2.553446 4.506269 5.759951 5.464937 44 H 4.159692 2.309263 6.124345 3.357273 2.074354 45 H 3.480431 3.831555 6.766399 2.732967 2.038050 46 H 4.210520 4.649890 5.477960 2.605013 5.157843 47 H 3.467496 4.391936 6.575052 3.931239 5.952275 48 H 4.608116 3.475542 4.880064 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400915 6.393865 0.000000 9 N 9.142203 11.203752 7.629444 0.000000 10 C 1.320518 1.357098 5.688212 9.888956 0.000000 11 C 2.202635 1.319046 5.642840 11.302046 2.083065 12 C 2.424727 3.598270 3.370556 10.047380 3.463701 13 C 3.299931 4.399372 2.972981 10.018960 4.284464 14 C 4.596135 5.887070 2.477994 10.049374 5.713207 15 C 5.726450 6.913523 3.170736 10.356371 6.764268 16 C 4.676545 6.406694 1.303203 8.889420 5.947621 17 C 5.975392 8.007171 2.305106 7.757364 7.291867 18 C 5.188840 7.325042 1.377267 6.860368 6.489282 19 C 8.204586 10.327952 6.484382 1.161955 9.037708 20 C 5.575136 7.814132 2.460772 5.391484 6.785909 21 C 6.483073 8.741854 3.729972 4.830108 7.650607 22 C 7.210651 9.459021 4.874380 3.508065 8.265096 23 C 7.144400 9.338989 5.086785 2.591488 8.099664 24 C 6.326196 8.471375 4.247750 3.511161 7.281210 25 C 5.490050 7.670092 2.867023 4.833461 6.583550 26 C 4.052580 4.377410 4.430649 11.359818 4.677860 27 C 4.432767 4.465470 5.192092 11.536377 4.800254 28 C 5.526299 5.056431 6.541477 12.852865 5.662836 29 C 6.218784 5.539665 7.211680 13.937245 6.347827 30 C 5.954700 5.464540 6.689222 13.801452 6.255247 31 C 4.940242 4.905889 5.362568 12.578086 5.471468 32 H 2.099149 2.149025 6.299711 9.571845 1.081551 33 H 3.231344 2.146615 6.146483 12.253280 3.143435 34 H 3.187578 4.945549 1.946080 8.173041 4.307442 35 H 5.079535 6.140740 3.321554 10.945197 6.141513 36 H 6.842113 8.897590 3.348333 7.711060 8.143231 37 H 6.846141 9.068603 4.070295 5.634067 8.042588 38 H 8.040057 10.272264 5.833902 3.486967 9.063552 39 H 6.594092 8.614589 4.888421 3.493188 7.423834 40 H 5.084128 7.150303 2.517614 5.649187 6.152606 41 H 4.212677 4.502221 4.937283 10.732074 4.582510 42 H 7.168630 6.268572 8.285431 14.940514 7.177289 43 H 6.750386 6.149123 7.447539 14.710363 7.029468 44 H 3.252660 3.966346 4.092032 10.983490 4.115275 45 H 2.499608 4.181590 2.757104 9.226333 3.733251 46 H 5.616737 6.922445 2.988365 9.630085 6.632280 47 H 6.621223 7.907318 3.466598 10.528596 7.723574 48 H 6.082930 6.931983 4.178293 11.320458 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965322 2.520203 1.502948 2.479452 17 C 7.199308 4.781304 4.814826 3.912039 4.671496 18 C 6.650004 4.379666 4.270400 3.668768 4.344784 19 C 10.340022 8.969272 8.934652 8.918501 9.256064 20 C 7.357548 5.361035 5.284903 4.931625 5.474771 21 C 8.350027 6.404395 6.529786 6.143830 6.764961 22 C 9.225820 7.485380 7.597307 7.341605 7.879000 23 C 9.221994 7.678030 7.633458 7.540951 7.927155 24 C 8.330953 6.832298 6.601559 6.595640 6.864913 25 C 7.356167 5.632193 5.345044 5.233725 5.555872 26 C 3.298954 2.513351 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694483 5.077069 4.349244 5.121834 5.100190 30 C 4.385029 4.390930 3.847890 4.419906 4.641345 31 C 3.694943 3.108596 2.562016 3.122309 3.617984 32 H 3.127292 4.449468 5.211947 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867867 5.896553 34 H 4.319619 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168246 1.093959 2.155181 36 H 8.120542 5.739807 5.874170 4.948421 5.670958 37 H 8.597269 6.555457 6.819593 6.309412 7.043493 38 H 10.066325 8.347867 8.559964 8.273911 8.859051 39 H 8.576074 7.290314 6.944113 7.072394 7.207139 40 H 6.800563 5.141302 4.625547 4.606925 4.781906 41 H 3.958455 3.814230 2.720998 3.861318 3.816825 42 H 5.527206 6.124726 5.433032 6.173280 6.065532 43 H 5.046046 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822340 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429534 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303391 6.767302 27 C 4.871779 7.237143 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552614 12.926354 9.551940 30 C 5.866608 8.207754 7.960500 12.739923 9.094976 31 C 4.524247 6.845505 6.606870 11.496178 7.764935 32 H 6.725868 7.877737 6.987803 8.813997 7.070910 33 H 5.727963 7.630198 7.210910 11.262541 8.065108 34 H 2.456058 4.205523 3.190600 7.111632 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070210 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783465 6.917244 42 H 7.638275 10.049648 9.629615 13.945277 10.622947 43 H 6.510042 8.764532 8.659182 13.630703 9.868274 44 H 3.390478 5.145684 5.013294 9.889702 6.133423 45 H 2.544598 3.911649 3.527756 8.134146 4.477007 46 H 2.764362 4.799051 4.188164 8.566967 5.082369 47 H 2.690590 4.481884 4.391374 9.420238 5.574247 48 H 3.434104 5.704709 5.401273 10.236039 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038592 9.082114 9.040805 7.933338 6.720659 27 C 8.709882 9.620521 9.380323 8.159981 7.072484 28 C 10.092774 11.004224 10.740709 9.499050 8.435242 29 C 10.848344 11.859504 11.722821 10.536149 9.391060 30 C 10.325764 11.436393 11.462143 10.369945 9.136587 31 C 8.970657 10.104608 10.190680 9.150118 7.885581 32 H 7.840336 8.285840 8.018303 7.258209 6.753774 33 H 9.088065 10.046846 10.095847 9.184267 8.130647 34 H 5.124156 6.015096 5.859973 4.742197 3.554222 35 H 6.800225 8.070053 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271427 5.282830 4.286885 37 H 1.085299 2.133444 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265323 9.061305 8.689753 7.417616 6.431409 42 H 11.926117 12.926455 12.761290 11.554256 10.430793 43 H 11.052178 12.215059 12.324292 11.278355 10.012404 44 H 7.098545 8.256933 8.569984 7.791046 6.554314 45 H 5.418168 6.521666 6.823483 6.103204 4.910197 46 H 6.438660 7.423644 7.301237 6.143048 4.914278 47 H 6.771796 7.924896 8.077504 7.111224 5.801506 48 H 7.828307 8.929709 8.929459 7.816211 6.535077 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483810 7.257117 7.265013 33 H 3.118536 3.594326 4.004608 4.031079 3.601441 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295125 8.312987 9.599297 10.021857 9.202085 37 H 8.338117 9.150170 10.519374 11.160731 10.513826 38 H 10.060619 10.644254 12.029920 12.855615 12.386476 39 H 8.159297 8.201743 9.487580 10.617643 10.592961 40 H 5.900359 6.136336 7.477009 8.482187 8.319611 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971583 4.907410 4.962245 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320380 3.653672 4.738865 5.444911 5.226992 47 H 4.006636 4.726723 5.642016 5.964146 5.410572 48 H 2.663787 3.188632 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514538 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937921 4.899521 0.000000 35 H 2.823114 7.116704 4.801454 3.496261 0.000000 36 H 7.842284 8.677252 8.558993 5.246694 5.201356 37 H 9.136147 8.297836 9.273462 5.652408 6.812379 38 H 11.039074 9.039943 10.892919 7.038708 8.940025 39 H 9.449544 7.313963 9.450711 5.027437 8.081437 40 H 7.127317 6.394705 7.532573 2.767143 5.623241 41 H 3.368335 5.285885 4.134762 3.165038 4.518034 42 H 3.389608 8.044757 4.798042 6.928784 6.055452 43 H 2.134963 8.059005 4.132737 6.554556 4.565496 44 H 2.791909 5.150434 2.706496 3.631944 2.574910 45 H 4.098063 4.579261 3.799995 2.544909 3.017903 46 H 4.248064 7.374730 6.209548 2.666752 3.061480 47 H 4.429977 8.567316 6.828813 3.905822 2.517677 48 H 3.069206 7.874696 5.717751 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310177 0.000000 38 H 4.711483 2.459584 0.000000 39 H 6.297332 4.956762 4.300709 0.000000 40 H 4.757454 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816696 10.106691 7.357367 5.450539 42 H 11.084967 12.244076 13.927731 11.594692 9.501899 43 H 9.709100 11.156534 13.133659 11.554036 9.237547 44 H 6.037516 7.109300 9.066274 8.305757 6.107565 45 H 4.817794 5.517076 7.341623 6.676296 4.594734 46 H 5.810676 6.875701 8.450144 6.369293 4.032619 47 H 5.372558 6.960248 8.855919 7.529309 5.142405 48 H 6.701210 8.108446 9.920198 8.081953 5.695501 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511426 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401568 6.062547 4.763050 4.394181 47 H 4.895080 6.879769 5.991000 4.921321 4.816773 48 H 3.550839 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312745 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435076450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3101 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2822 406. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000122 -0.000001141 -0.000000880 2 9 -0.000000040 -0.000000334 -0.000000235 3 9 0.000001040 0.000001377 0.000000594 4 8 0.000000261 0.000000376 0.000000155 5 7 -0.000000688 0.000000424 0.000000458 6 7 -0.000000782 0.000000389 0.000000826 7 7 -0.000001159 0.000000875 0.000001027 8 7 0.000000077 -0.000000414 -0.000000280 9 7 -0.000000204 0.000000072 0.000000232 10 6 -0.000001002 0.000000714 0.000001162 11 6 -0.000000777 0.000000528 0.000000749 12 6 -0.000000543 -0.000000119 0.000000162 13 6 0.000000109 0.000000076 -0.000000004 14 6 0.000000313 -0.000000350 -0.000000412 15 6 0.000000897 -0.000000226 -0.000000605 16 6 0.000000068 -0.000000564 -0.000000547 17 6 -0.000000128 -0.000001127 -0.000000783 18 6 -0.000000076 -0.000000708 -0.000000420 19 6 -0.000000219 -0.000000024 0.000000092 20 6 -0.000000133 -0.000000497 -0.000000425 21 6 -0.000000437 -0.000000764 -0.000000465 22 6 -0.000000491 -0.000000601 -0.000000239 23 6 -0.000000188 -0.000000191 -0.000000103 24 6 0.000000072 0.000000090 -0.000000060 25 6 0.000000100 -0.000000083 -0.000000076 26 6 0.000000309 0.000000301 0.000000082 27 6 0.000000572 0.000000747 0.000000316 28 6 0.000000748 0.000000961 0.000000399 29 6 0.000000675 0.000000748 0.000000273 30 6 0.000000388 0.000000312 0.000000067 31 6 0.000000215 0.000000092 -0.000000014 32 1 -0.000001118 0.000000991 0.000001332 33 1 -0.000000692 0.000000418 0.000000764 34 1 0.000000184 0.000000193 0.000000078 35 1 0.000000187 -0.000000570 -0.000000533 36 1 -0.000000400 -0.000001401 -0.000000914 37 1 -0.000000666 -0.000001105 -0.000000547 38 1 -0.000000703 -0.000000824 -0.000000302 39 1 0.000000315 0.000000402 0.000000177 40 1 0.000000369 0.000000111 -0.000000060 41 1 0.000000660 0.000000914 0.000000401 42 1 0.000000816 0.000000932 0.000000348 43 1 0.000000312 0.000000132 -0.000000040 44 1 -0.000000598 -0.000000295 0.000000073 45 1 -0.000000623 -0.000000274 0.000000076 46 1 0.000001027 0.000000023 -0.000000470 47 1 0.000001031 -0.000000513 -0.000000886 48 1 0.000001045 -0.000000073 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001401 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 0.000000121 RMS 0.000000023 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= -3.32D-11 DEPred=-4.58D-11 R= 7.24D-01 Trust test= 7.24D-01 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-5.37790891D-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= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 -0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.919333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961284 7.972151 6.683890 2 9 0 -2.022718 10.800280 2.799955 3 9 0 2.363366 9.401681 -0.057872 4 8 0 1.083672 8.433649 4.451401 5 7 0 1.115797 11.188039 5.100697 6 7 0 2.092482 10.915211 5.989030 7 7 0 2.736803 12.567202 4.584380 8 7 0 -0.483741 7.382288 6.488683 9 7 0 3.757602 4.217023 11.984183 10 6 0 3.038560 11.767009 5.638112 11 6 0 1.518600 12.169530 4.271781 12 6 0 -0.113289 10.433297 5.104931 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348428 8.333687 4.370285 15 6 0 -1.349774 7.107162 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280209 8.044550 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977487 4.699669 11.271011 20 6 0 0.126036 6.446912 8.681544 21 6 0 -0.110901 6.377423 10.061345 22 6 0 0.818119 5.803930 10.912879 23 6 0 2.015366 5.291653 10.394971 24 6 0 2.267367 5.364746 9.019358 25 6 0 1.329192 5.937555 8.175648 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172050 9.309959 1.960960 28 6 0 1.278452 9.746386 0.649449 29 6 0 0.303700 10.525245 0.045850 30 6 0 -0.815978 10.874529 0.793109 31 6 0 -0.919921 10.436965 2.102815 32 1 0 3.979969 11.816149 6.168289 33 1 0 0.898759 12.558111 3.475569 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960727 4.132437 36 1 0 -2.731539 7.071939 8.950882 37 1 0 -1.022407 6.792093 10.479771 38 1 0 0.629000 5.756755 11.979934 39 1 0 3.195399 4.970010 8.619766 40 1 0 1.519381 5.989262 7.109467 41 1 0 1.954085 8.706430 2.404515 42 1 0 0.422943 10.848265 -0.982148 43 1 0 -1.610941 11.481364 0.373714 44 1 0 -0.936755 11.089831 4.817266 45 1 0 -0.268736 10.108205 6.135432 46 1 0 -0.459621 6.501011 3.633325 47 1 0 -2.235841 6.493269 3.632623 48 1 0 -1.352879 7.413205 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895321 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240033 4.786257 0.000000 5 N 5.428722 3.910760 5.599852 2.830068 0.000000 6 N 5.889396 5.207522 6.239325 3.088714 1.348142 7 N 7.615158 5.381378 5.631206 4.453851 2.190053 8 N 2.554263 5.259071 7.418986 2.777167 4.355315 9 N 9.345454 12.692573 13.184675 9.037291 10.146752 10 C 7.175843 5.882706 6.204426 4.042420 2.078711 11 C 6.595879 4.072107 5.207736 3.765400 1.346356 12 C 4.081841 3.015544 5.818298 2.420415 1.442326 13 C 4.030181 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714444 3.809956 5.600360 2.946546 5.045223 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318377 9.529201 4.990237 5.899962 18 C 2.541608 6.339322 8.787724 4.090026 5.314919 19 C 8.186564 11.574899 12.281272 8.002263 9.145361 20 C 3.981020 7.626404 9.492824 4.770566 6.023320 21 C 4.698409 8.714613 10.847428 6.093155 7.018180 22 C 6.072019 9.942505 11.648562 6.981163 7.928349 23 C 6.761970 10.214468 11.237231 6.787209 7.975333 24 C 6.292198 9.307568 9.934896 5.628990 7.112859 25 C 4.977259 7.986204 8.992248 4.490075 6.088386 26 C 5.254869 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825726 3.615655 2.348484 4.938827 5.162390 30 C 6.908505 2.342898 3.605784 4.790581 4.731316 31 C 5.588266 1.354314 4.064524 3.680152 3.700750 32 H 7.951299 6.957723 6.870818 4.772582 3.120538 33 H 6.798845 3.475838 4.959166 4.242361 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180713 35 H 2.836820 2.279378 6.220424 3.353466 4.120371 36 H 2.449983 7.227506 10.608647 6.054371 6.824089 37 H 4.422725 8.720422 11.371690 6.593293 7.268473 38 H 6.770983 10.804664 12.696546 8.003205 8.778367 39 H 7.117950 9.751461 9.779232 5.816481 7.441269 40 H 4.918264 7.366427 7.982961 3.637332 5.587963 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131598 43 H 7.345497 2.553446 4.506269 5.759951 5.464934 44 H 4.159679 2.309264 6.124347 3.357273 2.074354 45 H 3.480424 3.831556 6.766399 2.732966 2.038050 46 H 4.210525 4.649891 5.477962 2.605012 5.157844 47 H 3.467505 4.391935 6.575053 3.931238 5.952275 48 H 4.608121 3.475544 4.880063 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400923 6.393872 0.000000 9 N 9.142220 11.203775 7.629444 0.000000 10 C 1.320518 1.357098 5.688221 9.888980 0.000000 11 C 2.202635 1.319045 5.642845 11.302063 2.083065 12 C 2.424727 3.598270 3.370558 10.047386 3.463701 13 C 3.299930 4.399373 2.972982 10.018962 4.284465 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913524 3.170733 10.356366 6.764269 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975390 8.007168 2.305106 7.757363 7.291865 18 C 5.188845 7.325045 1.377267 6.860368 6.489287 19 C 8.204603 10.327973 6.484382 1.161955 9.037731 20 C 5.575145 7.814141 2.460771 5.391484 6.785920 21 C 6.483067 8.741849 3.729971 4.830108 7.650603 22 C 7.210651 9.459022 4.874379 3.508066 8.265098 23 C 7.144415 9.339007 5.086785 2.591488 8.099684 24 C 6.326226 8.471409 4.247751 3.511161 7.281246 25 C 5.490079 7.670123 2.867025 4.833461 6.583582 26 C 4.052577 4.377408 4.430650 11.359821 4.677857 27 C 4.432762 4.465469 5.192093 11.536380 4.800250 28 C 5.526294 5.056429 6.541478 12.852868 5.662831 29 C 6.218778 5.539660 7.211680 13.937248 6.347820 30 C 5.954695 5.464534 6.689222 13.801455 6.255241 31 C 4.940239 4.905885 5.362568 12.578089 5.471463 32 H 2.099149 2.149025 6.299720 9.571874 1.081551 33 H 3.231344 2.146615 6.146487 12.253295 3.143435 34 H 3.187582 4.945556 1.946081 8.173044 4.307449 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842111 8.897585 3.348333 7.711058 8.143228 37 H 6.846123 9.068582 4.070292 5.634068 8.042569 38 H 8.040048 10.272255 5.833900 3.486967 9.063545 39 H 6.594134 8.614637 4.888422 3.493188 7.423884 40 H 5.084171 7.150348 2.517617 5.649187 6.152654 41 H 4.212673 4.502224 4.937284 10.732078 4.582508 42 H 7.168624 6.268567 8.285432 14.940517 7.177283 43 H 6.750381 6.149116 7.447539 14.710366 7.029462 44 H 3.252660 3.966345 4.092032 10.983495 4.115275 45 H 2.499608 4.181589 2.757106 9.226338 3.733251 46 H 5.616737 6.922449 2.988361 9.630078 6.632282 47 H 6.621224 7.907319 3.466595 10.528590 7.723576 48 H 6.082929 6.931982 4.178290 11.320452 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199302 4.781298 4.814824 3.912039 4.671499 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340038 8.969278 8.934654 8.918501 9.256059 20 C 7.357554 5.361036 5.284903 4.931625 5.474769 21 C 8.350019 6.404386 6.529781 6.143827 6.764961 22 C 9.225818 7.485374 7.597304 7.341604 7.878998 23 C 9.222007 7.678034 7.633460 7.540950 7.927150 24 C 8.330980 6.832311 6.601567 6.595640 6.864906 25 C 7.356192 5.632207 5.345052 5.233726 5.555865 26 C 3.298953 2.513350 1.523503 2.534426 2.996707 27 C 3.692850 3.577504 2.531399 3.620879 3.664965 28 C 4.364698 4.718062 3.806380 4.768735 4.660629 29 C 4.694480 5.077069 4.349244 5.121834 5.100191 30 C 4.385025 4.390930 3.847890 4.419906 4.641346 31 C 3.694940 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613452 33 H 1.081274 2.862498 3.565367 4.867866 5.896554 34 H 4.319625 2.641009 1.922198 2.495931 3.092939 35 H 4.923268 2.742591 2.168247 1.093959 2.155181 36 H 8.120535 5.739800 5.874168 4.948421 5.670961 37 H 8.597249 6.555439 6.819582 6.309408 7.043495 38 H 10.066315 8.347857 8.559958 8.273909 8.859051 39 H 8.576113 7.290335 6.944126 7.072396 7.207129 40 H 6.800601 5.141326 4.625562 4.606927 4.781895 41 H 3.958458 3.814230 2.720999 3.861319 3.816826 42 H 5.527204 6.124726 5.433032 6.173280 6.065533 43 H 5.046040 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037639 4.212890 2.775800 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241450 5.756232 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544735 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573415 8.982520 8.552613 12.926357 9.551940 30 C 5.866607 8.207751 7.960499 12.739926 9.094976 31 C 4.524246 6.845502 6.606869 11.496181 7.764935 32 H 6.725871 7.877737 6.987810 8.814024 7.070923 33 H 5.727961 7.630191 7.210909 11.262555 8.065112 34 H 2.456059 4.205522 3.190600 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740811 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029567 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510041 8.764529 8.659180 13.630706 9.868274 44 H 3.390474 5.145674 5.013290 9.889706 6.133422 45 H 2.544598 3.911642 3.527755 8.134150 4.477008 46 H 2.764362 4.799053 4.188162 8.566960 5.082365 47 H 2.690591 4.481889 4.391374 9.420232 5.574245 48 H 3.434104 5.704712 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038587 9.082110 9.040807 7.933345 6.720666 27 C 8.709878 9.620518 9.380325 8.159988 7.072492 28 C 10.092770 11.004220 10.740711 9.499058 8.435249 29 C 10.848339 11.859501 11.722823 10.536156 9.391067 30 C 10.325759 11.436389 11.462145 10.369952 9.136594 31 C 8.970652 10.104604 10.190682 9.150124 7.885587 32 H 7.840334 8.285843 8.018326 7.258250 6.753811 33 H 9.088056 10.046843 10.095858 9.184290 8.130669 34 H 5.124151 6.015093 5.859975 4.742205 3.554231 35 H 6.800224 8.070052 8.399888 7.542164 6.167029 36 H 2.929715 4.249394 5.271425 5.282827 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265319 9.061302 8.689755 7.417624 6.431418 42 H 11.926112 12.926452 12.761292 11.554263 10.430799 43 H 11.052173 12.215056 12.324293 11.278362 10.012410 44 H 7.098534 8.256926 8.569987 7.791057 6.554325 45 H 5.418158 6.521659 6.823487 6.103216 4.910211 46 H 6.438659 7.423642 7.301230 6.143038 4.914268 47 H 6.771799 7.924897 8.077499 7.111214 5.801495 48 H 7.828306 8.929707 8.929454 7.816204 6.535070 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654287 5.645087 6.483803 7.257109 7.265006 33 H 3.118538 3.594331 4.004612 4.031080 3.601439 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295123 8.312986 9.599296 10.021855 9.202082 37 H 8.338106 9.150161 10.519365 11.160721 10.513816 38 H 10.060613 10.644248 12.029914 12.855609 12.386470 39 H 8.159309 8.201756 9.487592 10.617654 10.592972 40 H 5.900373 6.136350 7.477022 8.482199 8.319622 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962247 4.031722 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320382 3.653675 4.738867 5.444914 5.226995 47 H 4.006636 4.726724 5.642016 5.964146 5.410572 48 H 2.663787 3.188631 3.929216 4.240288 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514533 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937928 4.899526 0.000000 35 H 2.823113 7.116705 4.801451 3.496261 0.000000 36 H 7.842281 8.677251 8.558983 5.246693 5.201356 37 H 9.136137 8.297818 9.273441 5.652399 6.812376 38 H 11.039067 9.039937 10.892908 7.038702 8.940023 39 H 9.449556 7.314021 9.450746 5.027449 8.081440 40 H 7.127329 6.394757 7.532607 2.767162 5.623244 41 H 3.368335 5.285882 4.134769 3.165038 4.518034 42 H 3.389608 8.044749 4.798043 6.928784 6.055451 43 H 2.134963 8.058998 4.132732 6.554556 4.565495 44 H 2.791910 5.150434 2.706494 3.631944 2.574909 45 H 4.098063 4.579262 3.799994 2.544909 3.017906 46 H 4.248066 7.374732 6.209552 2.666749 3.061480 47 H 4.429977 8.567318 6.828813 3.905821 2.517677 48 H 3.069207 7.874695 5.717751 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310184 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757449 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816686 10.106686 7.357380 5.450555 42 H 11.084966 12.244066 13.927724 11.594703 9.501911 43 H 9.709097 11.156524 13.133652 11.554047 9.237557 44 H 6.037506 7.109279 9.066262 8.305775 6.107585 45 H 4.817787 5.517056 7.341611 6.676316 4.594758 46 H 5.810678 6.875703 8.450142 6.369280 4.032605 47 H 5.372564 6.960255 8.855923 7.529295 5.142388 48 H 6.701213 8.108447 9.920197 8.081944 5.695492 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492824 6.401571 6.062550 4.763049 4.394180 47 H 4.895080 6.879769 5.991000 4.921319 4.816774 48 H 3.550837 5.138579 4.553029 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433990359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000004 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000154 -0.000001178 -0.000000806 2 9 -0.000000081 -0.000000308 -0.000000220 3 9 0.000001006 0.000001382 0.000000617 4 8 0.000000276 0.000000384 0.000000192 5 7 -0.000000766 0.000000086 0.000000698 6 7 -0.000000932 0.000000600 0.000000653 7 7 -0.000000814 0.000000850 0.000001231 8 7 0.000000101 -0.000000354 -0.000000426 9 7 -0.000000307 0.000000121 0.000000164 10 6 -0.000000967 0.000000788 0.000001027 11 6 -0.000000853 0.000000471 0.000000821 12 6 -0.000000399 -0.000000001 0.000000150 13 6 0.000000070 -0.000000020 0.000000019 14 6 0.000000338 -0.000000300 -0.000000444 15 6 0.000000854 -0.000000231 -0.000000596 16 6 0.000000177 -0.000000637 -0.000000449 17 6 -0.000000290 -0.000001108 -0.000000744 18 6 -0.000000119 -0.000000661 -0.000000547 19 6 -0.000000107 -0.000000050 0.000000135 20 6 -0.000000161 -0.000000512 -0.000000321 21 6 -0.000000433 -0.000000813 -0.000000337 22 6 -0.000000553 -0.000000594 -0.000000277 23 6 -0.000000200 -0.000000210 -0.000000029 24 6 0.000000152 0.000000066 0.000000010 25 6 0.000000145 -0.000000047 -0.000000188 26 6 0.000000305 0.000000293 0.000000083 27 6 0.000000584 0.000000734 0.000000318 28 6 0.000000795 0.000000963 0.000000333 29 6 0.000000675 0.000000738 0.000000286 30 6 0.000000381 0.000000319 0.000000067 31 6 0.000000225 0.000000105 -0.000000074 32 1 -0.000001169 0.000000985 0.000001301 33 1 -0.000000781 0.000000489 0.000000631 34 1 0.000000183 0.000000200 0.000000060 35 1 0.000000187 -0.000000561 -0.000000531 36 1 -0.000000396 -0.000001386 -0.000000938 37 1 -0.000000648 -0.000001138 -0.000000566 38 1 -0.000000703 -0.000000844 -0.000000324 39 1 0.000000347 0.000000418 0.000000163 40 1 0.000000386 0.000000129 -0.000000081 41 1 0.000000660 0.000000908 0.000000412 42 1 0.000000818 0.000000933 0.000000344 43 1 0.000000309 0.000000139 -0.000000040 44 1 -0.000000636 -0.000000286 0.000000071 45 1 -0.000000635 -0.000000297 0.000000057 46 1 0.000001046 0.000000019 -0.000000463 47 1 0.000001041 -0.000000510 -0.000000886 48 1 0.000001043 -0.000000075 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 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 0.000000167 RMS 0.000000035 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 5.46D-12 DEPred=-1.92D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.44258313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 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A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 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 0.000033 0.000004 NO Predicted change in Energy=-1.371764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972135 6.683886 2 9 0 -2.022715 10.800293 2.799959 3 9 0 2.363352 9.401663 -0.057881 4 8 0 1.083665 8.433644 4.451398 5 7 0 1.115810 11.188028 5.100699 6 7 0 2.092488 10.915194 5.989039 7 7 0 2.736836 12.567168 4.584383 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757616 4.217057 11.984187 10 6 0 3.038578 11.766978 5.638120 11 6 0 1.518630 12.169509 4.271780 12 6 0 -0.113283 10.433299 5.104929 13 6 0 -0.057447 9.194437 4.170706 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349794 7.107172 3.450946 16 6 0 -1.467939 7.888970 5.800949 17 6 0 -2.181504 7.280192 8.044545 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977499 4.699698 11.271014 20 6 0 0.126034 6.446916 8.681544 21 6 0 -0.110925 6.377377 10.061339 22 6 0 0.818098 5.803892 10.912874 23 6 0 2.015373 5.291672 10.394972 24 6 0 2.267397 5.364815 9.019367 25 6 0 1.329217 5.937615 8.175655 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278442 9.746375 0.649443 29 6 0 0.303694 10.525241 0.045847 30 6 0 -0.815980 10.874533 0.793109 31 6 0 -0.919922 10.436970 2.102815 32 1 0 3.979984 11.816109 6.168302 33 1 0 0.898797 12.558093 3.475562 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960742 4.132445 36 1 0 -2.731551 7.071916 8.950874 37 1 0 -1.022455 6.792000 10.479761 38 1 0 0.628961 5.756678 11.979924 39 1 0 3.195450 4.970124 8.619780 40 1 0 1.519425 5.989359 7.109480 41 1 0 1.954073 8.706416 2.404508 42 1 0 0.422936 10.848260 -0.982152 43 1 0 -1.610939 11.481373 0.373716 44 1 0 -0.936742 11.089840 4.817263 45 1 0 -0.268735 10.108207 6.135430 46 1 0 -0.459642 6.501018 3.633317 47 1 0 -2.235862 6.493282 3.632628 48 1 0 -1.352905 7.413217 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428742 3.910765 5.599857 2.830064 0.000000 6 N 5.889408 5.207527 6.239341 3.088714 1.348142 7 N 7.615178 5.381389 5.631210 4.453840 2.190054 8 N 2.554263 5.259071 7.418984 2.777165 4.355303 9 N 9.345456 12.692568 13.184669 9.037285 10.146723 10 C 7.175857 5.882715 6.204440 4.042414 2.078711 11 C 6.595902 4.072117 5.207734 3.765388 1.346356 12 C 4.081862 3.015544 5.818299 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714431 3.809954 5.600357 2.946549 5.045223 16 C 1.736837 4.217762 7.161907 2.937455 4.248517 17 C 1.714132 6.318387 9.529201 4.990240 5.899974 18 C 2.541609 6.339327 8.787723 4.090027 5.314917 19 C 8.186566 11.574895 12.281266 8.002257 9.145333 20 C 3.981020 7.626405 9.492822 4.770564 6.023310 21 C 4.698409 8.714630 10.847440 6.093170 7.018205 22 C 6.072019 9.942516 11.648571 6.981174 7.928362 23 C 6.761972 10.214465 11.237226 6.787205 7.975310 24 C 6.292201 9.307552 9.934876 5.628967 7.112800 25 C 4.977262 7.986188 8.992229 4.490050 6.088328 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585367 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348484 4.938827 5.162397 30 C 6.908513 2.342898 3.605784 4.790582 4.731324 31 C 5.588276 1.354314 4.064524 3.680152 3.700756 32 H 7.951309 6.957731 6.870837 4.772578 3.120538 33 H 6.798873 3.475851 4.959152 4.242348 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180704 35 H 2.836821 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227517 10.608648 6.054375 6.824105 37 H 4.422724 8.720453 11.371716 6.593323 7.268532 38 H 6.770982 10.804684 12.696565 8.003224 8.778401 39 H 7.117953 9.751433 9.779198 5.816444 7.441181 40 H 4.918269 7.366398 7.982925 3.637281 5.587868 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131605 43 H 7.345506 2.553446 4.506269 5.759951 5.464941 44 H 4.159709 2.309263 6.124344 3.357273 2.074355 45 H 3.480443 3.831553 6.766401 2.732968 2.038050 46 H 4.210514 4.649887 5.477953 2.605013 5.157841 47 H 3.467482 4.391937 6.575051 3.931239 5.952275 48 H 4.608108 3.475539 4.880065 3.343436 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400906 6.393856 0.000000 9 N 9.142182 11.203724 7.629445 0.000000 10 C 1.320518 1.357098 5.688202 9.888927 0.000000 11 C 2.202635 1.319046 5.642833 11.302025 2.083065 12 C 2.424727 3.598270 3.370553 10.047373 3.463701 13 C 3.299933 4.399370 2.972980 10.018957 4.284465 14 C 4.596134 5.887069 2.477995 10.049375 5.713206 15 C 5.726451 6.913522 3.170741 10.356379 6.764268 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975396 8.007179 2.305106 7.757366 7.291871 18 C 5.188836 7.325039 1.377267 6.860369 6.489277 19 C 8.204566 10.327925 6.484383 1.161955 9.037681 20 C 5.575126 7.814122 2.460772 5.391485 6.785897 21 C 6.483089 8.741871 3.729975 4.830108 7.650623 22 C 7.210660 9.459030 4.874382 3.508065 8.265104 23 C 7.144382 9.338967 5.086785 2.591488 8.099641 24 C 6.326151 8.471325 4.247748 3.511162 7.281157 25 C 5.490005 7.670046 2.867020 4.833462 6.583500 26 C 4.052586 4.377412 4.430648 11.359815 4.677864 27 C 4.432775 4.465471 5.192091 11.536375 4.800260 28 C 5.526309 5.056435 6.541477 12.852862 5.662845 29 C 6.218792 5.539671 7.211679 13.937242 6.347836 30 C 5.954707 5.464547 6.689221 13.801449 6.255255 31 C 4.940248 4.905895 5.362568 12.578084 5.471474 32 H 2.099149 2.149025 6.299699 9.571810 1.081551 33 H 3.231344 2.146615 6.146479 12.253262 3.143435 34 H 3.187574 4.945540 1.946078 8.173039 4.307435 35 H 5.079533 6.140740 3.321553 10.945197 6.141512 36 H 6.842119 8.897600 3.348333 7.711063 8.143238 37 H 6.846180 9.068645 4.070301 5.634066 8.042629 38 H 8.040080 10.272290 5.833905 3.486967 9.063577 39 H 6.594026 8.614513 4.888417 3.493189 7.423754 40 H 5.084057 7.150229 2.517609 5.649188 6.152529 41 H 4.212686 4.502219 4.937282 10.732072 4.582515 42 H 7.168639 6.268580 8.285431 14.940511 7.177300 43 H 6.750392 6.149132 7.447539 14.710361 7.029476 44 H 3.252659 3.966347 4.092032 10.983484 4.115275 45 H 2.499606 4.181590 2.757100 9.226327 3.733250 46 H 5.616738 6.922440 2.988372 9.630097 6.632278 47 H 6.621222 7.907316 3.466601 10.528604 7.723573 48 H 6.082935 6.931984 4.178297 11.320467 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876128 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199317 4.781314 4.814830 3.912039 4.671492 18 C 6.650003 4.379669 4.270401 3.668769 4.344785 19 C 10.340003 8.969265 8.934649 8.918502 9.256071 20 C 7.357542 5.361035 5.284903 4.931626 5.474775 21 C 8.350044 6.404413 6.529797 6.143833 6.764961 22 C 9.225831 7.485392 7.597315 7.341608 7.879001 23 C 9.221978 7.678025 7.633456 7.540952 7.927162 24 C 8.330912 6.832276 6.601546 6.595638 6.864924 25 C 7.356128 5.632170 5.345030 5.233723 5.555883 26 C 3.298954 2.513351 1.523504 2.534425 2.996706 27 C 3.692846 3.577505 2.531400 3.620878 3.664963 28 C 4.364698 4.718063 3.806380 4.768735 4.660626 29 C 4.694485 5.077069 4.349244 5.121834 5.100188 30 C 4.385033 4.390930 3.847890 4.419906 4.641343 31 C 3.694947 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862499 3.565363 4.867867 5.896551 34 H 4.319611 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120555 5.739818 5.874175 4.948421 5.670952 37 H 8.597311 6.555492 6.819613 6.309419 7.043489 38 H 10.066349 8.347889 8.559978 8.273916 8.859050 39 H 8.576012 7.290279 6.944092 7.072390 7.207153 40 H 6.800500 5.141261 4.625521 4.606921 4.781923 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065530 43 H 5.046052 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037631 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862121 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539162 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960502 12.739921 9.094976 31 C 4.524248 6.845509 6.606872 11.496176 7.764936 32 H 6.725864 7.877739 6.987796 8.813964 7.070895 33 H 5.727965 7.630210 7.210912 11.262525 8.065104 34 H 2.456059 4.205525 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937508 37 H 4.826292 2.740804 2.728041 4.582951 2.161411 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682802 4.594298 2.149949 41 H 4.890214 7.137726 6.282736 9.783462 6.917243 42 H 7.638276 10.049650 9.629616 13.945274 10.622946 43 H 6.510044 8.764536 8.659184 13.630701 9.868275 44 H 3.390483 5.145697 5.013300 9.889697 6.133425 45 H 2.544599 3.911659 3.527760 8.134140 4.477007 46 H 2.764363 4.799048 4.188167 8.566978 5.082375 47 H 2.690587 4.481874 4.391372 9.420245 5.574248 48 H 3.434104 5.704705 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038602 9.082121 9.040803 7.933326 6.720646 27 C 8.709892 9.620528 9.380321 8.159968 7.072471 28 C 10.092783 11.004231 10.740707 9.499038 8.435230 29 C 10.848353 11.859511 11.722819 10.536137 9.391048 30 C 10.325774 11.436400 11.462142 10.369934 9.136576 31 C 8.970668 10.104616 10.190678 9.150106 7.885570 32 H 7.840350 8.285846 8.018274 7.258149 6.753719 33 H 9.088083 10.046858 10.095834 9.184231 8.130613 34 H 5.124165 6.015103 5.859971 4.742184 3.554206 35 H 6.800228 8.070055 8.399888 7.542159 6.167023 36 H 2.929709 4.249392 5.271430 5.282836 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265331 9.061312 8.689750 7.417603 6.431395 42 H 11.926126 12.926462 12.761288 11.554245 10.430782 43 H 11.052188 12.215067 12.324290 11.278345 10.012394 44 H 7.098564 8.256947 8.569981 7.791026 6.554295 45 H 5.418188 6.521679 6.823479 6.103182 4.910174 46 H 6.438662 7.423648 7.301247 6.143064 4.914293 47 H 6.771788 7.924891 8.077510 7.111239 5.801521 48 H 7.828308 8.929712 8.929467 7.816222 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645100 6.483821 7.257128 7.265022 33 H 3.118533 3.594319 4.004602 4.031077 3.601443 34 H 3.194575 3.607867 4.993090 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338136 9.150189 10.519393 11.160750 10.513846 38 H 10.060632 10.644267 12.029933 12.855628 12.386489 39 H 8.159277 8.201721 9.487559 10.617622 10.592941 40 H 5.900335 6.136311 7.476986 8.482166 8.319591 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320376 3.653667 4.738859 5.444905 5.226987 47 H 4.006636 4.726723 5.642016 5.964146 5.410573 48 H 2.663788 3.188634 3.929216 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433458 4.937914 4.899513 0.000000 35 H 2.823116 7.116702 4.801457 3.496261 0.000000 36 H 7.842289 8.677256 8.559007 5.246696 5.201355 37 H 9.136167 8.297877 9.273503 5.652426 6.812386 38 H 11.039087 9.039967 10.892944 7.038719 8.940028 39 H 9.449525 7.313874 9.450655 5.027416 8.081431 40 H 7.127296 6.394622 7.532517 2.767110 5.623235 41 H 3.368335 5.285892 4.134753 3.165038 4.518034 42 H 3.389608 8.044770 4.798040 6.928784 6.055453 43 H 2.134963 8.059014 4.132742 6.554556 4.565498 44 H 2.791908 5.150434 2.706499 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017898 46 H 4.248060 7.374729 6.209542 2.666756 3.061480 47 H 4.429978 8.567314 6.828813 3.905824 2.517679 48 H 3.069204 7.874701 5.717749 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310164 0.000000 38 H 4.711479 2.459583 0.000000 39 H 6.297340 4.956762 4.300709 0.000000 40 H 4.757463 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816713 10.106704 7.357344 5.450512 42 H 11.084969 12.244095 13.927744 11.594672 9.501879 43 H 9.709105 11.156554 13.133672 11.554018 9.237528 44 H 6.037531 7.109336 9.066297 8.305725 6.107530 45 H 4.817805 5.517114 7.341646 6.676262 4.594693 46 H 5.810672 6.875699 8.450145 6.369313 4.032643 47 H 5.372546 6.960231 8.855909 7.529332 5.142433 48 H 6.701204 8.108444 9.920199 8.081968 5.695517 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492817 6.401562 6.062543 4.763050 4.394181 47 H 4.895078 6.879769 5.991001 4.921322 4.816771 48 H 3.550841 5.138577 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435451647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2251 201. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 -0.000001114 -0.000000890 2 9 0.000000001 -0.000000376 -0.000000261 3 9 0.000001090 0.000001371 0.000000557 4 8 0.000000270 0.000000333 0.000000086 5 7 -0.000000741 0.000000602 0.000000293 6 7 -0.000000627 0.000000154 0.000000931 7 7 -0.000001250 0.000000739 0.000001028 8 7 0.000000126 -0.000000436 -0.000000280 9 7 -0.000000188 0.000000135 0.000000187 10 6 -0.000001101 0.000000905 0.000001108 11 6 -0.000000621 0.000000610 0.000000792 12 6 -0.000000626 -0.000000271 0.000000169 13 6 0.000000156 0.000000244 -0.000000036 14 6 0.000000244 -0.000000453 -0.000000384 15 6 0.000000969 -0.000000179 -0.000000582 16 6 -0.000000001 -0.000000499 -0.000000631 17 6 -0.000000208 -0.000001121 -0.000000792 18 6 -0.000000085 -0.000000704 -0.000000366 19 6 -0.000000100 -0.000000238 0.000000319 20 6 -0.000000096 -0.000000527 -0.000000315 21 6 -0.000000480 -0.000000698 -0.000000602 22 6 -0.000000528 -0.000000578 -0.000000190 23 6 -0.000000275 -0.000000086 -0.000000192 24 6 0.000000089 0.000000104 -0.000000207 25 6 0.000000034 -0.000000101 -0.000000071 26 6 0.000000300 0.000000310 0.000000126 27 6 0.000000597 0.000000750 0.000000280 28 6 0.000000692 0.000000945 0.000000515 29 6 0.000000665 0.000000777 0.000000242 30 6 0.000000413 0.000000298 0.000000050 31 6 0.000000177 0.000000104 0.000000084 32 1 -0.000001151 0.000000979 0.000001326 33 1 -0.000000708 0.000000388 0.000000774 34 1 0.000000165 0.000000186 0.000000107 35 1 0.000000164 -0.000000591 -0.000000546 36 1 -0.000000351 -0.000001430 -0.000000913 37 1 -0.000000654 -0.000001071 -0.000000549 38 1 -0.000000677 -0.000000817 -0.000000252 39 1 0.000000341 0.000000358 0.000000190 40 1 0.000000353 0.000000105 -0.000000088 41 1 0.000000672 0.000000914 0.000000393 42 1 0.000000810 0.000000928 0.000000350 43 1 0.000000311 0.000000128 -0.000000042 44 1 -0.000000588 -0.000000274 0.000000043 45 1 -0.000000617 -0.000000242 0.000000155 46 1 0.000001007 0.000000015 -0.000000481 47 1 0.000001018 -0.000000509 -0.000000889 48 1 0.000001052 -0.000000067 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000589 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 0.000000061 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= -2.18D-11 DEPred=-1.37D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-7.37233222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07679 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A67 2.14069 -0.00000 0.00000 -0.00000 -0.00000 2.14069 A68 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 A69 2.09483 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11796 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 0.00000 0.00000 0.00001 0.00001 -3.11004 D5 1.22780 -0.00000 0.00000 0.00001 0.00001 1.22780 D6 -0.88148 0.00000 0.00000 0.00001 0.00001 -0.88147 D7 -2.97792 -0.00000 0.00000 0.00001 0.00001 -2.97791 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04571 D14 -1.58682 -0.00000 0.00000 0.00001 0.00001 -1.58681 D15 2.55026 0.00000 0.00000 0.00001 0.00001 2.55027 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 -0.00000 0.00000 0.00001 0.00001 1.50696 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68142 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D25 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 -0.00000 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0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.944180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961277 7.972162 6.683893 2 9 0 -2.022721 10.800270 2.799953 3 9 0 2.363377 9.401694 -0.057866 4 8 0 1.083676 8.433652 4.451404 5 7 0 1.115787 11.188047 5.100695 6 7 0 2.092477 10.915222 5.989025 7 7 0 2.736781 12.567223 4.584379 8 7 0 -0.483739 7.382281 6.488680 9 7 0 3.757593 4.217000 11.984180 10 6 0 3.038547 11.767030 5.638107 11 6 0 1.518580 12.169543 4.271782 12 6 0 -0.113294 10.433296 5.104931 13 6 0 -0.057441 9.194437 4.170708 14 6 0 -1.348424 8.333681 4.370282 15 6 0 -1.349760 7.107155 3.450946 16 6 0 -1.467930 7.888963 5.800945 17 6 0 -2.181490 7.280221 8.044554 18 6 0 -0.860935 7.037303 7.767577 19 6 0 2.977480 4.699650 11.271010 20 6 0 0.126037 6.446909 8.681544 21 6 0 -0.110883 6.377455 10.061349 22 6 0 0.818133 5.803957 10.912883 23 6 0 2.015361 5.291639 10.394969 24 6 0 2.267346 5.364699 9.019352 25 6 0 1.329174 5.937514 8.175642 26 6 0 0.054301 9.652226 2.721914 27 6 0 1.172056 9.309966 1.960963 28 6 0 1.278459 9.746393 0.649453 29 6 0 0.303705 10.525248 0.045853 30 6 0 -0.815977 10.874526 0.793109 31 6 0 -0.919920 10.436961 2.102815 32 1 0 3.979957 11.816175 6.168281 33 1 0 0.898733 12.558122 3.475573 34 1 0 0.937444 8.020064 5.322186 35 1 0 -2.212715 8.960717 4.132431 36 1 0 -2.731531 7.071956 8.950887 37 1 0 -1.022374 6.792157 10.479778 38 1 0 0.629028 5.756809 11.979942 39 1 0 3.195364 4.969932 8.619756 40 1 0 1.519350 5.989195 7.109457 41 1 0 1.954093 8.706440 2.404520 42 1 0 0.422948 10.848269 -0.982145 43 1 0 -1.610942 11.481357 0.373713 44 1 0 -0.936764 11.089824 4.817267 45 1 0 -0.268737 10.108203 6.135433 46 1 0 -0.459607 6.501007 3.633330 47 1 0 -2.235827 6.493260 3.632619 48 1 0 -1.352860 7.413197 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895311 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643127 4.240032 4.786257 0.000000 5 N 5.428709 3.910757 5.599847 2.830071 0.000000 6 N 5.889387 5.207519 6.239314 3.088713 1.348142 7 N 7.615144 5.381372 5.631202 4.453858 2.190053 8 N 2.554264 5.259071 7.418987 2.777169 4.355323 9 N 9.345454 12.692576 13.184679 9.037295 10.146772 10 C 7.175833 5.882701 6.204416 4.042424 2.078711 11 C 6.595862 4.072101 5.207737 3.765407 1.346356 12 C 4.081826 3.015544 5.818297 2.420416 1.442327 13 C 4.030175 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000778 5.875935 2.435505 3.840994 15 C 3.714454 3.809956 5.600362 2.946544 5.045222 16 C 1.736837 4.217755 7.161909 2.937455 4.248517 17 C 1.714133 6.318370 9.529201 4.990234 5.899952 18 C 2.541608 6.339318 8.787724 4.090026 5.314919 19 C 8.186563 11.574903 12.281277 8.002268 9.145380 20 C 3.981019 7.626403 9.492825 4.770566 6.023327 21 C 4.698409 8.714602 10.847419 6.093144 7.018162 22 C 6.072019 9.942496 11.648555 6.981155 7.928338 23 C 6.761969 10.214470 11.237234 6.787212 7.975349 24 C 6.292197 9.307579 9.934910 5.629005 7.112899 25 C 4.977257 7.986215 8.992262 4.490092 6.088425 26 C 5.254864 2.374472 3.622399 2.352800 3.023920 27 C 6.417182 3.623743 2.345918 2.641596 3.658999 28 C 7.585362 4.078369 1.340210 4.026917 4.681707 29 C 7.825722 3.615655 2.348484 4.938827 5.162385 30 C 6.908499 2.342898 3.605784 4.790581 4.731311 31 C 5.588260 1.354314 4.064524 3.680151 3.700746 32 H 7.951290 6.957718 6.870804 4.772585 3.120538 33 H 6.798825 3.475831 4.959173 4.242369 2.136643 34 H 4.129959 4.780563 5.734731 0.975039 3.180720 35 H 2.836818 2.279376 6.220424 3.353466 4.120371 36 H 2.449984 7.227498 10.608648 6.054368 6.824078 37 H 4.422726 8.720400 11.371672 6.593273 7.268432 38 H 6.770984 10.804650 12.696534 8.003192 8.778343 39 H 7.117948 9.751480 9.779256 5.816506 7.441329 40 H 4.918261 7.366447 7.982985 3.637366 5.588027 41 H 6.558435 4.511712 2.591184 2.240932 3.759055 42 H 8.859633 4.504206 2.590779 5.982507 6.131593 43 H 7.345490 2.553446 4.506269 5.759951 5.464929 44 H 4.159659 2.309264 6.124348 3.357273 2.074354 45 H 3.480410 3.831559 6.766397 2.732965 2.038050 46 H 4.210533 4.649893 5.477969 2.605011 5.157845 47 H 3.467521 4.391934 6.575054 3.931238 5.952276 48 H 4.608131 3.475546 4.880063 3.343424 5.256156 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400934 6.393883 0.000000 9 N 9.142246 11.203809 7.629444 0.000000 10 C 1.320518 1.357098 5.688233 9.889015 0.000000 11 C 2.202635 1.319045 5.642853 11.302088 2.083065 12 C 2.424727 3.598270 3.370561 10.047396 3.463701 13 C 3.299929 4.399374 2.972984 10.018967 4.284465 14 C 4.596138 5.887072 2.477993 10.049373 5.713210 15 C 5.726449 6.913525 3.170728 10.356357 6.764270 16 C 4.676550 6.406696 1.303203 8.889420 5.947626 17 C 5.975385 8.007159 2.305106 7.757363 7.291860 18 C 5.188849 7.325049 1.377267 6.860368 6.489293 19 C 8.204629 10.328004 6.484383 1.161955 9.037764 20 C 5.575156 7.814153 2.460771 5.391484 6.785934 21 C 6.483051 8.741832 3.729968 4.830109 7.650588 22 C 7.210643 9.459014 4.874377 3.508067 8.265092 23 C 7.144437 9.339033 5.086785 2.591488 8.099712 24 C 6.326276 8.471465 4.247753 3.511161 7.281305 25 C 5.490128 7.670174 2.867027 4.833461 6.583638 26 C 4.052571 4.377406 4.430651 11.359825 4.677852 27 C 4.432754 4.465468 5.192095 11.536384 4.800243 28 C 5.526284 5.056424 6.541479 12.852872 5.662822 29 C 6.218769 5.539652 7.211681 13.937252 6.347810 30 C 5.954688 5.464526 6.689222 13.801459 6.255232 31 C 4.940233 4.905878 5.362569 12.578093 5.471457 32 H 2.099149 2.149024 6.299734 9.571916 1.081551 33 H 3.231344 2.146615 6.146493 12.253317 3.143435 34 H 3.187588 4.945567 1.946083 8.173047 4.307458 35 H 5.079539 6.140738 3.321555 10.945199 6.141515 36 H 6.842104 8.897573 3.348333 7.711055 8.143220 37 H 6.846081 9.068537 4.070287 5.634070 8.042525 38 H 8.040025 10.272231 5.833898 3.486969 9.063521 39 H 6.594208 8.614720 4.888426 3.493187 7.423972 40 H 5.084249 7.150428 2.517622 5.649188 6.152740 41 H 4.212665 4.502225 4.937286 10.732082 4.582503 42 H 7.168614 6.268558 8.285432 14.940521 7.177271 43 H 6.750374 6.149106 7.447539 14.710370 7.029452 44 H 3.252661 3.966343 4.092032 10.983503 4.115274 45 H 2.499610 4.181589 2.757111 9.226345 3.733251 46 H 5.616737 6.922454 2.988353 9.630065 6.632285 47 H 6.621225 7.907320 3.466592 10.528581 7.723577 48 H 6.082924 6.931980 4.178285 11.320442 6.979493 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368281 1.552632 0.000000 14 C 4.789911 2.544334 1.564406 0.000000 15 C 5.876131 3.915064 2.558298 1.532823 0.000000 16 C 5.438837 2.965317 2.520201 1.502948 2.479452 17 C 7.199291 4.781286 4.814819 3.912039 4.671505 18 C 6.650005 4.379660 4.270397 3.668767 4.344782 19 C 10.340062 8.969287 8.934659 8.918501 9.256051 20 C 7.357561 5.361037 5.284903 4.931624 5.474765 21 C 8.350001 6.404368 6.529770 6.143824 6.764962 22 C 9.225808 7.485362 7.597296 7.341601 7.878997 23 C 9.222026 7.678041 7.633463 7.540949 7.927143 24 C 8.331025 6.832336 6.601581 6.595642 6.864893 25 C 7.356234 5.632232 5.345067 5.233728 5.555853 26 C 3.298952 2.513350 1.523503 2.534426 2.996709 27 C 3.692851 3.577503 2.531399 3.620879 3.664966 28 C 4.364697 4.718061 3.806379 4.768736 4.660631 29 C 4.694476 5.077068 4.349244 5.121834 5.100193 30 C 4.385019 4.390929 3.847890 4.419905 4.641348 31 C 3.694935 3.108595 2.562015 3.122309 3.617987 32 H 3.127292 4.449468 5.211947 6.614544 7.613453 33 H 1.081274 2.862498 3.565370 4.867866 5.896555 34 H 4.319634 2.641011 1.922199 2.495930 3.092934 35 H 4.923266 2.742593 2.168247 1.093959 2.155181 36 H 8.120521 5.739787 5.874163 4.948422 5.670968 37 H 8.597205 6.555402 6.819560 6.309401 7.043499 38 H 10.066290 8.347835 8.559945 8.273905 8.859052 39 H 8.576181 7.290374 6.944149 7.072400 7.207112 40 H 6.800669 5.141370 4.625591 4.606932 4.781875 41 H 3.958462 3.814229 2.720999 3.861320 3.816827 42 H 5.527199 6.124725 5.433032 6.173280 6.065536 43 H 5.046033 5.072062 4.696866 5.094050 5.354552 44 H 2.737163 1.091734 2.187177 2.822336 4.230727 45 H 3.304061 1.091687 2.177099 2.725877 4.169097 46 H 6.037644 4.212890 2.775802 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238381 2.824817 2.172975 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609412 5.698429 0.000000 20 C 3.594175 2.534727 1.469018 4.229536 0.000000 21 C 4.719881 3.028177 2.501873 3.717028 1.401720 22 C 5.975386 4.405043 3.772713 2.451638 2.423069 23 C 6.323327 5.205042 4.268912 1.429535 2.800004 24 C 5.539164 4.940809 3.761740 2.452864 2.422911 25 C 4.155855 3.760958 2.484478 3.718941 1.401057 26 C 3.860922 6.241447 5.756231 10.303398 6.767302 27 C 4.871780 7.237141 6.558568 10.544739 7.379529 28 C 6.126220 8.528820 7.910997 11.881656 8.759518 29 C 6.573415 8.982517 8.552612 12.926361 9.551941 30 C 5.866605 8.207747 7.960497 12.739930 9.094976 31 C 4.524244 6.845497 6.606867 11.496185 7.764935 32 H 6.725876 7.877735 6.987818 8.814064 7.070940 33 H 5.727958 7.630177 7.210907 11.262575 8.065117 34 H 2.456058 4.205520 3.190600 7.111638 3.797168 35 H 2.118325 4.257904 4.329101 9.800720 5.699422 36 H 3.490891 1.080445 2.213719 6.603303 2.937503 37 H 4.826280 2.740816 2.728038 4.582954 2.161409 38 H 6.864642 5.070214 4.647975 2.671216 3.407150 39 H 6.181646 5.880378 4.631824 2.673887 3.406765 40 H 3.774277 4.029562 2.682799 4.594299 2.149949 41 H 4.890217 7.137726 6.282738 9.783473 6.917247 42 H 7.638274 10.049645 9.629614 13.945284 10.622947 43 H 6.510039 8.764524 8.659178 13.630710 9.868273 44 H 3.390468 5.145659 5.013283 9.889713 6.133420 45 H 2.544597 3.911630 3.527751 8.134158 4.477008 46 H 2.764362 4.799057 4.188159 8.566948 5.082358 47 H 2.690593 4.481900 4.391377 9.420224 5.574243 48 H 3.434104 5.704717 5.401271 10.236025 6.523397 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787008 2.424588 1.400414 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038577 9.082103 9.040810 7.933359 6.720679 27 C 8.709868 9.620511 9.380329 8.160002 7.072506 28 C 10.092760 11.004213 10.740714 9.499071 8.435262 29 C 10.848329 11.859493 11.722826 10.536168 9.391079 30 C 10.325749 11.436381 11.462147 10.369964 9.136605 31 C 8.970641 10.104596 10.190684 9.150136 7.885599 32 H 7.840320 8.285840 8.018360 7.258318 6.753873 33 H 9.088037 10.046832 10.095874 9.184330 8.130706 34 H 5.124141 6.015086 5.859978 4.742219 3.554248 35 H 6.800221 8.070050 8.399889 7.542167 6.167032 36 H 2.929719 4.249396 5.271422 5.282821 4.286875 37 H 1.085300 2.133445 3.389186 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148515 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265310 9.061295 8.689759 7.417639 6.431433 42 H 11.926103 12.926444 12.761295 11.554276 10.430811 43 H 11.052162 12.215048 12.324296 11.278373 10.012421 44 H 7.098514 8.256912 8.569991 7.791078 6.554346 45 H 5.418138 6.521645 6.823492 6.103240 4.910237 46 H 6.438657 7.423638 7.301219 6.143020 4.914251 47 H 6.771807 7.924901 8.077492 7.111196 5.801478 48 H 7.828305 8.929704 8.929446 7.816191 6.535058 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654281 5.645079 6.483791 7.257097 7.264996 33 H 3.118540 3.594338 4.004617 4.031081 3.601435 34 H 3.194575 3.607867 4.993089 5.875139 5.633380 35 H 2.758098 4.036573 4.993668 5.047797 4.094462 36 H 7.295119 8.312985 9.599294 10.021852 9.202078 37 H 8.338086 9.150141 10.519346 11.160701 10.513795 38 H 10.060599 10.644235 12.029901 12.855595 12.386456 39 H 8.159332 8.201779 9.487615 10.617676 10.592993 40 H 5.900398 6.136377 7.477046 8.482222 8.319644 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962248 4.031723 45 H 3.458956 4.487679 5.711453 6.130628 5.424680 46 H 3.320386 3.653680 4.738874 5.444920 5.227000 47 H 4.006636 4.726725 5.642017 5.964146 5.410571 48 H 2.663787 3.188630 3.929215 4.240289 3.854513 31 32 33 34 35 31 C 0.000000 32 H 6.514526 0.000000 33 H 3.113083 4.158738 0.000000 34 H 4.433457 4.937937 4.899535 0.000000 35 H 2.823112 7.116707 4.801448 3.496262 0.000000 36 H 7.842276 8.677245 8.558966 5.246691 5.201356 37 H 9.136116 8.297775 9.273397 5.652380 6.812369 38 H 11.039054 9.039914 10.892883 7.038690 8.940019 39 H 9.449576 7.314120 9.450807 5.027472 8.081445 40 H 7.127351 6.394849 7.532668 2.767198 5.623250 41 H 3.368335 5.285875 4.134778 3.165038 4.518034 42 H 3.389609 8.044735 4.798043 6.928783 6.055449 43 H 2.134963 8.058987 4.132726 6.554556 4.565493 44 H 2.791911 5.150434 2.706491 3.631945 2.574908 45 H 4.098064 4.579263 3.799993 2.544910 3.017912 46 H 4.248070 7.374735 6.209558 2.666743 3.061481 47 H 4.429976 8.567320 6.828812 3.905818 2.517675 48 H 3.069209 7.874690 5.717752 3.760561 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.310198 0.000000 38 H 4.711490 2.459586 0.000000 39 H 6.297320 4.956763 4.300710 0.000000 40 H 4.757440 4.296996 4.956642 2.475666 0.000000 41 H 8.214715 8.816668 10.106673 7.357405 5.450584 42 H 11.084963 12.244047 13.927711 11.594725 9.501933 43 H 9.709092 11.156503 13.133639 11.554067 9.237577 44 H 6.037489 7.109240 9.066238 8.305810 6.107622 45 H 4.817773 5.517016 7.341587 6.676353 4.594803 46 H 5.810683 6.875706 8.450141 6.369258 4.032578 47 H 5.372578 6.960273 8.855933 7.529269 5.142358 48 H 6.701220 8.108449 9.920196 8.081928 5.695474 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961573 4.511429 0.000000 45 H 4.563511 7.189301 6.073260 1.774091 0.000000 46 H 3.492830 6.401578 6.062554 4.763049 4.394180 47 H 4.895082 6.879770 5.990999 4.921317 4.816777 48 H 3.550835 5.138580 4.553031 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312748 0.0724248 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433011926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000025 0.000019 -0.000025 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2868 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000240 -0.000001218 -0.000000769 2 9 -0.000000153 -0.000000251 -0.000000186 3 9 0.000000934 0.000001396 0.000000668 4 8 0.000000270 0.000000432 0.000000279 5 7 -0.000000707 -0.000000223 0.000000949 6 7 -0.000001159 0.000000887 0.000000525 7 7 -0.000000610 0.000000922 0.000001372 8 7 0.000000084 -0.000000326 -0.000000470 9 7 -0.000000369 0.000000076 0.000000182 10 6 -0.000000823 0.000000680 0.000000963 11 6 -0.000001073 0.000000417 0.000000755 12 6 -0.000000253 0.000000213 0.000000138 13 6 -0.000000006 -0.000000248 0.000000052 14 6 0.000000424 -0.000000180 -0.000000478 15 6 0.000000749 -0.000000277 -0.000000610 16 6 0.000000256 -0.000000711 -0.000000333 17 6 -0.000000274 -0.000001097 -0.000000733 18 6 -0.000000123 -0.000000654 -0.000000639 19 6 -0.000000113 0.000000124 -0.000000027 20 6 -0.000000192 -0.000000497 -0.000000371 21 6 -0.000000396 -0.000000881 -0.000000206 22 6 -0.000000581 -0.000000597 -0.000000318 23 6 -0.000000166 -0.000000301 0.000000045 24 6 0.000000171 0.000000047 0.000000125 25 6 0.000000194 -0.000000006 -0.000000228 26 6 0.000000305 0.000000291 0.000000039 27 6 0.000000570 0.000000725 0.000000346 28 6 0.000000870 0.000000984 0.000000185 29 6 0.000000683 0.000000708 0.000000333 30 6 0.000000366 0.000000333 0.000000079 31 6 0.000000280 0.000000090 -0.000000217 32 1 -0.000001153 0.000000985 0.000001310 33 1 -0.000000797 0.000000539 0.000000578 34 1 0.000000207 0.000000203 0.000000026 35 1 0.000000212 -0.000000545 -0.000000516 36 1 -0.000000432 -0.000001354 -0.000000947 37 1 -0.000000646 -0.000001174 -0.000000565 38 1 -0.000000712 -0.000000859 -0.000000362 39 1 0.000000341 0.000000448 0.000000155 40 1 0.000000409 0.000000130 -0.000000055 41 1 0.000000647 0.000000904 0.000000427 42 1 0.000000824 0.000000934 0.000000345 43 1 0.000000308 0.000000144 -0.000000037 44 1 -0.000000666 -0.000000307 0.000000102 45 1 -0.000000646 -0.000000334 -0.000000018 46 1 0.000001080 0.000000021 -0.000000450 47 1 0.000001066 -0.000000507 -0.000000885 48 1 0.000001040 -0.000000085 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000083 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.41D-11 DEPred=-3.94D-11 R=-3.57D-01 Trust test=-3.57D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.44725275D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41228 0.58772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 -0.00000 0.00000 2.77604 R32 2.70143 -0.00000 -0.00000 0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 -0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 -0.00000 0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.214856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972146 6.683889 2 9 0 -2.022718 10.800283 2.799956 3 9 0 2.363363 9.401676 -0.057874 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115800 11.188036 5.100697 6 7 0 2.092483 10.915206 5.989034 7 7 0 2.736814 12.567190 4.584382 8 7 0 -0.483743 7.382291 6.488683 9 7 0 3.757607 4.217034 11.984184 10 6 0 3.038565 11.766999 5.638116 11 6 0 1.518609 12.169523 4.271781 12 6 0 -0.113288 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348431 8.333690 4.370285 15 6 0 -1.349780 7.107165 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181498 7.280204 8.044549 18 6 0 -0.860940 7.037301 7.767577 19 6 0 2.977492 4.699678 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110908 6.377410 10.061343 22 6 0 0.818113 5.803919 10.912878 23 6 0 2.015368 5.291659 10.394971 24 6 0 2.267376 5.364767 9.019360 25 6 0 1.329199 5.937573 8.175650 26 6 0 0.054296 9.652226 2.721912 27 6 0 1.172047 9.309957 1.960958 28 6 0 1.278449 9.746383 0.649447 29 6 0 0.303699 10.525244 0.045849 30 6 0 -0.815979 10.874530 0.793108 31 6 0 -0.919921 10.436966 2.102815 32 1 0 3.979973 11.816136 6.168295 33 1 0 0.898772 12.558105 3.475566 34 1 0 0.937438 8.020064 5.322184 35 1 0 -2.212719 8.960731 4.132439 36 1 0 -2.731542 7.071933 8.950879 37 1 0 -1.022421 6.792065 10.479768 38 1 0 0.628989 5.756733 11.979931 39 1 0 3.195414 4.970044 8.619770 40 1 0 1.519394 5.989291 7.109470 41 1 0 1.954081 8.706426 2.404513 42 1 0 0.422941 10.848263 -0.982149 43 1 0 -1.610940 11.481366 0.373714 44 1 0 -0.936751 11.089834 4.817265 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459627 6.501013 3.633322 47 1 0 -2.235847 6.493273 3.632625 48 1 0 -1.352887 7.413209 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786256 0.000000 5 N 5.428728 3.910762 5.599853 2.830066 0.000000 6 N 5.889399 5.207524 6.239331 3.088714 1.348142 7 N 7.615164 5.381383 5.631207 4.453847 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355311 9 N 9.345455 12.692572 13.184673 9.037289 10.146743 10 C 7.175847 5.882710 6.204430 4.042418 2.078711 11 C 6.595886 4.072111 5.207735 3.765396 1.346356 12 C 4.081847 3.015544 5.818298 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714440 3.809955 5.600360 2.946547 5.045223 16 C 1.736837 4.217760 7.161908 2.937455 4.248517 17 C 1.714133 6.318380 9.529201 4.990237 5.899965 18 C 2.541608 6.339323 8.787723 4.090027 5.314918 19 C 8.186565 11.574898 12.281270 8.002262 9.145352 20 C 3.981020 7.626404 9.492823 4.770565 6.023316 21 C 4.698409 8.714618 10.847431 6.093159 7.018187 22 C 6.072019 9.942508 11.648564 6.981166 7.928352 23 C 6.761971 10.214467 11.237229 6.787208 7.975326 24 C 6.292199 9.307563 9.934890 5.628983 7.112841 25 C 4.977259 7.986199 8.992242 4.490067 6.088368 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790581 4.731319 31 C 5.588269 1.354314 4.064524 3.680152 3.700753 32 H 7.951301 6.957726 6.870824 4.772581 3.120538 33 H 6.798853 3.475843 4.959160 4.242357 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180710 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227509 10.608648 6.054372 6.824093 37 H 4.422725 8.720431 11.371698 6.593302 7.268490 38 H 6.770982 10.804670 12.696552 8.003211 8.778376 39 H 7.117951 9.751453 9.779222 5.816469 7.441242 40 H 4.918266 7.366418 7.982950 3.637316 5.587934 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345500 2.553446 4.506269 5.759951 5.464936 44 H 4.159688 2.309263 6.124345 3.357273 2.074354 45 H 3.480429 3.831555 6.766399 2.732967 2.038050 46 H 4.210522 4.649890 5.477960 2.605013 5.157843 47 H 3.467498 4.391936 6.575053 3.931239 5.952275 48 H 4.608117 3.475542 4.880064 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400917 6.393867 0.000000 9 N 9.142208 11.203759 7.629445 0.000000 10 C 1.320518 1.357098 5.688214 9.888962 0.000000 11 C 2.202635 1.319045 5.642841 11.302051 2.083065 12 C 2.424727 3.598270 3.370557 10.047383 3.463701 13 C 3.299931 4.399372 2.972981 10.018961 4.284465 14 C 4.596135 5.887070 2.477994 10.049375 5.713207 15 C 5.726450 6.913523 3.170735 10.356370 6.764269 16 C 4.676546 6.406694 1.303203 8.889421 5.947621 17 C 5.975390 8.007170 2.305106 7.757365 7.291866 18 C 5.188841 7.325042 1.377267 6.860369 6.489283 19 C 8.204591 10.327957 6.484383 1.161955 9.037714 20 C 5.575138 7.814134 2.460772 5.391485 6.785912 21 C 6.483072 8.741854 3.729972 4.830108 7.650607 22 C 7.210652 9.459023 4.874380 3.508066 8.265098 23 C 7.144404 9.338993 5.086785 2.591488 8.099669 24 C 6.326203 8.471382 4.247750 3.511162 7.281217 25 C 5.490056 7.670098 2.867023 4.833462 6.583556 26 C 4.052580 4.377410 4.430649 11.359819 4.677859 27 C 4.432766 4.465470 5.192093 11.536379 4.800253 28 C 5.526299 5.056431 6.541478 12.852866 5.662836 29 C 6.218783 5.539664 7.211680 13.937246 6.347826 30 C 5.954699 5.464539 6.689222 13.801453 6.255246 31 C 4.940242 4.905889 5.362568 12.578088 5.471467 32 H 2.099149 2.149025 6.299713 9.571853 1.081551 33 H 3.231344 2.146615 6.146484 12.253285 3.143435 34 H 3.187580 4.945551 1.946080 8.173042 4.307444 35 H 5.079536 6.140739 3.321554 10.945198 6.141513 36 H 6.842112 8.897588 3.348333 7.711060 8.143230 37 H 6.846138 9.068600 4.070295 5.634068 8.042585 38 H 8.040056 10.272264 5.833902 3.486968 9.063552 39 H 6.594101 8.614598 4.888421 3.493189 7.423844 40 H 5.084137 7.150311 2.517614 5.649188 6.152616 41 H 4.212677 4.502221 4.937283 10.732076 4.582510 42 H 7.168629 6.268571 8.285432 14.940515 7.177289 43 H 6.750385 6.149122 7.447539 14.710365 7.029467 44 H 3.252660 3.966346 4.092032 10.983492 4.115275 45 H 2.499608 4.181590 2.757105 9.226335 3.733251 46 H 5.616737 6.922446 2.988364 9.630084 6.632281 47 H 6.621223 7.907318 3.466597 10.528594 7.723575 48 H 6.082931 6.931983 4.178292 11.320457 6.979498 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199306 4.781302 4.814825 3.912039 4.671497 18 C 6.650004 4.379665 4.270400 3.668768 4.344784 19 C 10.340027 8.969274 8.934653 8.918502 9.256063 20 C 7.357549 5.361036 5.284903 4.931625 5.474771 21 C 8.350026 6.404394 6.529785 6.143829 6.764961 22 C 9.225821 7.485380 7.597307 7.341605 7.878999 23 C 9.221998 7.678031 7.633459 7.540951 7.927154 24 C 8.330958 6.832301 6.601561 6.595640 6.864911 25 C 7.356172 5.632196 5.345045 5.233725 5.555871 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694482 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614541 7.613452 33 H 1.081274 2.862498 3.565366 4.867866 5.896553 34 H 4.319621 2.641008 1.922198 2.495931 3.092941 35 H 4.923269 2.742591 2.168246 1.093959 2.155181 36 H 8.120540 5.739805 5.874170 4.948421 5.670959 37 H 8.597267 6.555455 6.819591 6.309411 7.043493 38 H 10.066324 8.347867 8.559964 8.273911 8.859051 39 H 8.576082 7.290319 6.944116 7.072394 7.207136 40 H 6.800570 5.141306 4.625550 4.606925 4.781903 41 H 3.958455 3.814230 2.720998 3.861318 3.816826 42 H 5.527205 6.124726 5.433032 6.173280 6.065533 43 H 5.046045 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169096 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698430 0.000000 20 C 3.594175 2.534728 1.469018 4.229537 0.000000 21 C 4.719884 3.028175 2.501873 3.717028 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718941 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237143 6.558568 10.544733 7.379527 28 C 6.126220 8.528822 7.910997 11.881650 8.759517 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866608 8.207753 7.960500 12.739925 9.094976 31 C 4.524246 6.845504 6.606870 11.496180 7.764936 32 H 6.725868 7.877736 6.987804 8.814004 7.070913 33 H 5.727962 7.630197 7.210910 11.262545 8.065109 34 H 2.456058 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774273 4.029570 2.682801 4.594299 2.149949 41 H 4.890215 7.137726 6.282737 9.783466 6.917244 42 H 7.638275 10.049648 9.629615 13.945278 10.622947 43 H 6.510042 8.764531 8.659181 13.630705 9.868274 44 H 3.390477 5.145681 5.013294 9.889704 6.133423 45 H 2.544598 3.911647 3.527756 8.134148 4.477008 46 H 2.764363 4.799052 4.188164 8.566966 5.082368 47 H 2.690590 4.481885 4.391374 9.420236 5.574246 48 H 3.434104 5.704710 5.401273 10.236038 6.523404 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038592 9.082114 9.040806 7.933339 6.720660 27 C 8.709882 9.620521 9.380324 8.159982 7.072486 28 C 10.092774 11.004223 10.740710 9.499051 8.435243 29 C 10.848343 11.859504 11.722822 10.536150 9.391061 30 C 10.325764 11.436393 11.462144 10.369946 9.136588 31 C 8.970657 10.104608 10.190681 9.150119 7.885582 32 H 7.840336 8.285842 8.018308 7.258218 6.753782 33 H 9.088064 10.046847 10.095850 9.184272 8.130651 34 H 5.124155 6.015096 5.859974 4.742198 3.554224 35 H 6.800225 8.070053 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271427 5.282830 4.286884 37 H 1.085299 2.133443 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265322 9.061305 8.689753 7.417617 6.431411 42 H 11.926116 12.926455 12.761291 11.554257 10.430794 43 H 11.052178 12.215059 12.324293 11.278356 10.012405 44 H 7.098543 8.256933 8.569986 7.791048 6.554317 45 H 5.418167 6.521665 6.823485 6.103206 4.910200 46 H 6.438660 7.423644 7.301235 6.143046 4.914276 47 H 6.771796 7.924895 8.077502 7.111221 5.801503 48 H 7.828307 8.929709 8.929458 7.816209 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483809 7.257116 7.265012 33 H 3.118536 3.594326 4.004608 4.031078 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338115 9.150169 10.519373 11.160729 10.513825 38 H 10.060619 10.644253 12.029920 12.855614 12.386476 39 H 8.159299 8.201745 9.487582 10.617645 10.592963 40 H 5.900361 6.136338 7.477011 8.482189 8.319613 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320380 3.653672 4.738865 5.444911 5.226992 47 H 4.006636 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188633 3.929216 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937923 4.899522 0.000000 35 H 2.823114 7.116704 4.801454 3.496261 0.000000 36 H 7.842284 8.677250 8.558990 5.246694 5.201356 37 H 9.136146 8.297833 9.273459 5.652406 6.812379 38 H 11.039073 9.039943 10.892918 7.038707 8.940025 39 H 9.449546 7.313975 9.450718 5.027439 8.081437 40 H 7.127319 6.394715 7.532579 2.767147 5.623241 41 H 3.368335 5.285885 4.134762 3.165038 4.518034 42 H 3.389608 8.044756 4.798041 6.928784 6.055452 43 H 2.134963 8.059004 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706496 3.631944 2.574909 45 H 4.098063 4.579261 3.799995 2.544909 3.017904 46 H 4.248064 7.374731 6.209548 2.666751 3.061480 47 H 4.429977 8.567316 6.828813 3.905822 2.517677 48 H 3.069206 7.874697 5.717750 3.760571 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310178 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297332 4.956762 4.300710 0.000000 40 H 4.757453 4.296997 4.956641 2.475664 0.000000 41 H 8.214716 8.816694 10.106691 7.357369 5.450542 42 H 11.084967 12.244075 13.927730 11.594693 9.501901 43 H 9.709100 11.156533 13.133659 11.554038 9.237548 44 H 6.037514 7.109297 9.066273 8.305761 6.107568 45 H 4.817792 5.517073 7.341622 6.676300 4.594739 46 H 5.810677 6.875702 8.450143 6.369290 4.032616 47 H 5.372559 6.960248 8.855919 7.529306 5.142401 48 H 6.701211 8.108446 9.920198 8.081951 5.695499 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062547 4.763049 4.394181 47 H 4.895080 6.879770 5.991000 4.921320 4.816773 48 H 3.550839 5.138578 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434339724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3164 1673. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 857 40. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000126 -0.000001140 -0.000000880 2 9 -0.000000030 -0.000000338 -0.000000243 3 9 0.000001041 0.000001377 0.000000591 4 8 0.000000255 0.000000368 0.000000168 5 7 -0.000000667 0.000000405 0.000000478 6 7 -0.000000801 0.000000398 0.000000801 7 7 -0.000001133 0.000000883 0.000001031 8 7 0.000000075 -0.000000410 -0.000000286 9 7 -0.000000197 0.000000069 0.000000238 10 6 -0.000001012 0.000000708 0.000001165 11 6 -0.000000801 0.000000518 0.000000758 12 6 -0.000000537 -0.000000106 0.000000169 13 6 0.000000116 0.000000081 -0.000000004 14 6 0.000000312 -0.000000351 -0.000000412 15 6 0.000000900 -0.000000229 -0.000000604 16 6 0.000000075 -0.000000563 -0.000000536 17 6 -0.000000147 -0.000001125 -0.000000776 18 6 -0.000000072 -0.000000702 -0.000000447 19 6 -0.000000324 0.000000039 -0.000000005 20 6 -0.000000123 -0.000000508 -0.000000398 21 6 -0.000000417 -0.000000775 -0.000000449 22 6 -0.000000429 -0.000000631 -0.000000256 23 6 -0.000000175 -0.000000198 -0.000000082 24 6 0.000000074 0.000000080 0.000000010 25 6 0.000000119 -0.000000096 -0.000000064 26 6 0.000000314 0.000000302 0.000000072 27 6 0.000000572 0.000000746 0.000000319 28 6 0.000000756 0.000000953 0.000000409 29 6 0.000000672 0.000000753 0.000000267 30 6 0.000000384 0.000000313 0.000000072 31 6 0.000000203 0.000000094 -0.000000002 32 1 -0.000001117 0.000000993 0.000001330 33 1 -0.000000694 0.000000421 0.000000756 34 1 0.000000184 0.000000199 0.000000066 35 1 0.000000185 -0.000000575 -0.000000534 36 1 -0.000000397 -0.000001404 -0.000000912 37 1 -0.000000666 -0.000001101 -0.000000548 38 1 -0.000000699 -0.000000822 -0.000000327 39 1 0.000000295 0.000000411 0.000000184 40 1 0.000000368 0.000000113 -0.000000062 41 1 0.000000656 0.000000917 0.000000399 42 1 0.000000816 0.000000932 0.000000344 43 1 0.000000311 0.000000133 -0.000000042 44 1 -0.000000599 -0.000000299 0.000000073 45 1 -0.000000623 -0.000000271 0.000000072 46 1 0.000001024 0.000000024 -0.000000471 47 1 0.000001031 -0.000000510 -0.000000886 48 1 0.000001046 -0.000000075 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 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 0.000000117 RMS 0.000000022 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= 1.32D-11 DEPred=-5.21D-11 R=-2.53D-01 Trust test=-2.53D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-5.17651284D-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= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 -0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 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0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 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=-2.085238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961283 7.972153 6.683891 2 9 0 -2.022719 10.800279 2.799955 3 9 0 2.363368 9.401682 -0.057872 4 8 0 1.083673 8.433650 4.451402 5 7 0 1.115795 11.188041 5.100696 6 7 0 2.092481 10.915213 5.989030 7 7 0 2.736800 12.567205 4.584380 8 7 0 -0.483741 7.382287 6.488683 9 7 0 3.757600 4.217019 11.984182 10 6 0 3.038558 11.767013 5.638112 11 6 0 1.518597 12.169532 4.271781 12 6 0 -0.113290 10.433297 5.104930 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348428 8.333687 4.370284 15 6 0 -1.349772 7.107161 3.450947 16 6 0 -1.467933 7.888966 5.800947 17 6 0 -2.181494 7.280211 8.044551 18 6 0 -0.860938 7.037302 7.767577 19 6 0 2.977486 4.699666 11.271011 20 6 0 0.126036 6.446912 8.681544 21 6 0 -0.110899 6.377427 10.061346 22 6 0 0.818120 5.803933 10.912880 23 6 0 2.015365 5.291650 10.394970 24 6 0 2.267364 5.364740 9.019357 25 6 0 1.329190 5.937550 8.175647 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172050 9.309960 1.960960 28 6 0 1.278453 9.746386 0.649449 29 6 0 0.303701 10.525245 0.045850 30 6 0 -0.815978 10.874528 0.793108 31 6 0 -0.919921 10.436964 2.102815 32 1 0 3.979966 11.816153 6.168289 33 1 0 0.898756 12.558112 3.475568 34 1 0 0.937441 8.020064 5.322185 35 1 0 -2.212717 8.960726 4.132436 36 1 0 -2.731538 7.071943 8.950883 37 1 0 -1.022403 6.792100 10.479772 38 1 0 0.629003 5.756761 11.979935 39 1 0 3.195394 4.970000 8.619765 40 1 0 1.519377 5.989254 7.109466 41 1 0 1.954086 8.706432 2.404515 42 1 0 0.422943 10.848265 -0.982148 43 1 0 -1.610941 11.481363 0.373713 44 1 0 -0.936756 11.089830 4.817266 45 1 0 -0.268736 10.108205 6.135432 46 1 0 -0.459619 6.501011 3.633325 47 1 0 -2.235839 6.493268 3.632623 48 1 0 -1.352876 7.413204 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895319 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643129 4.240033 4.786257 0.000000 5 N 5.428720 3.910760 5.599851 2.830068 0.000000 6 N 5.889394 5.207521 6.239325 3.088714 1.348142 7 N 7.615156 5.381378 5.631206 4.453851 2.190053 8 N 2.554263 5.259071 7.418986 2.777168 4.355316 9 N 9.345454 12.692574 13.184676 9.037292 10.146756 10 C 7.175841 5.882706 6.204425 4.042421 2.078711 11 C 6.595876 4.072106 5.207736 3.765400 1.346356 12 C 4.081839 3.015544 5.818298 2.420415 1.442326 13 C 4.030180 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714446 3.809956 5.600360 2.946546 5.045223 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318376 9.529201 4.990236 5.899960 18 C 2.541608 6.339322 8.787724 4.090026 5.314919 19 C 8.186564 11.574900 12.281274 8.002264 9.145364 20 C 3.981020 7.626404 9.492824 4.770566 6.023321 21 C 4.698409 8.714612 10.847427 6.093154 7.018178 22 C 6.072019 9.942504 11.648561 6.981162 7.928348 23 C 6.761970 10.214468 11.237232 6.787210 7.975336 24 C 6.292198 9.307570 9.934898 5.628992 7.112865 25 C 4.977258 7.986206 8.992250 4.490077 6.088391 26 C 5.254868 2.374472 3.622399 2.352801 3.023923 27 C 6.417183 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825725 3.615655 2.348484 4.938827 5.162389 30 C 6.908504 2.342898 3.605784 4.790581 4.731316 31 C 5.588265 1.354314 4.064524 3.680152 3.700750 32 H 7.951297 6.957723 6.870817 4.772583 3.120538 33 H 6.798842 3.475837 4.959166 4.242362 2.136643 34 H 4.129962 4.780563 5.734732 0.975039 3.180714 35 H 2.836819 2.279377 6.220424 3.353466 4.120371 36 H 2.449983 7.227505 10.608647 6.054371 6.824088 37 H 4.422725 8.720420 11.371688 6.593291 7.268469 38 H 6.770983 10.804663 12.696545 8.003204 8.778365 39 H 7.117950 9.751463 9.779236 5.816484 7.441277 40 H 4.918264 7.366430 7.982964 3.637336 5.587971 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859636 4.504206 2.590779 5.982507 6.131598 43 H 7.345496 2.553446 4.506269 5.759951 5.464933 44 H 4.159676 2.309264 6.124347 3.357273 2.074354 45 H 3.480422 3.831557 6.766398 2.732966 2.038050 46 H 4.210526 4.649891 5.477963 2.605012 5.157844 47 H 3.467507 4.391936 6.575053 3.931238 5.952275 48 H 4.608122 3.475544 4.880063 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400925 6.393874 0.000000 9 N 9.142225 11.203781 7.629444 0.000000 10 C 1.320518 1.357098 5.688222 9.888986 0.000000 11 C 2.202635 1.319045 5.642847 11.302067 2.083065 12 C 2.424727 3.598270 3.370559 10.047389 3.463701 13 C 3.299930 4.399373 2.972982 10.018964 4.284465 14 C 4.596136 5.887071 2.477994 10.049374 5.713209 15 C 5.726450 6.913524 3.170732 10.356364 6.764269 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975389 8.007166 2.305106 7.757363 7.291864 18 C 5.188845 7.325046 1.377267 6.860368 6.489288 19 C 8.204608 10.327978 6.484383 1.161955 9.037736 20 C 5.575146 7.814143 2.460771 5.391484 6.785922 21 C 6.483066 8.741847 3.729970 4.830108 7.650602 22 C 7.210650 9.459022 4.874379 3.508066 8.265098 23 C 7.144419 9.339011 5.086785 2.591488 8.099688 24 C 6.326233 8.471416 4.247751 3.511162 7.281254 25 C 5.490085 7.670129 2.867025 4.833461 6.583590 26 C 4.052577 4.377408 4.430650 11.359822 4.677857 27 C 4.432762 4.465470 5.192094 11.536382 4.800250 28 C 5.526294 5.056429 6.541478 12.852869 5.662831 29 C 6.218778 5.539659 7.211680 13.937249 6.347820 30 C 5.954695 5.464534 6.689222 13.801456 6.255240 31 C 4.940238 4.905884 5.362568 12.578090 5.471463 32 H 2.099149 2.149025 6.299722 9.571881 1.081551 33 H 3.231344 2.146615 6.146488 12.253299 3.143435 34 H 3.187584 4.945557 1.946081 8.173045 4.307450 35 H 5.079537 6.140739 3.321554 10.945198 6.141514 36 H 6.842109 8.897583 3.348333 7.711058 8.143226 37 H 6.846118 9.068577 4.070292 5.634068 8.042564 38 H 8.040046 10.272253 5.833900 3.486968 9.063543 39 H 6.594145 8.614648 4.888423 3.493188 7.423896 40 H 5.084181 7.150358 2.517617 5.649188 6.152665 41 H 4.212673 4.502224 4.937285 10.732079 4.582508 42 H 7.168624 6.268566 8.285432 14.940518 7.177282 43 H 6.750381 6.149115 7.447539 14.710368 7.029461 44 H 3.252660 3.966345 4.092032 10.983497 4.115274 45 H 2.499608 4.181589 2.757107 9.226340 3.733251 46 H 5.616737 6.922449 2.988360 9.630076 6.632283 47 H 6.621224 7.907319 3.466594 10.528588 7.723576 48 H 6.082929 6.931982 4.178289 11.320451 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199301 4.781296 4.814823 3.912039 4.671500 18 C 6.650005 4.379663 4.270399 3.668768 4.344783 19 C 10.340042 8.969280 8.934656 8.918501 9.256058 20 C 7.357555 5.361036 5.284903 4.931625 5.474768 21 C 8.350018 6.404385 6.529780 6.143827 6.764961 22 C 9.225817 7.485373 7.597303 7.341603 7.878998 23 C 9.222011 7.678036 7.633461 7.540950 7.927149 24 C 8.330986 6.832315 6.601569 6.595640 6.864904 25 C 7.356197 5.632210 5.345054 5.233726 5.555863 26 C 3.298953 2.513350 1.523503 2.534426 2.996708 27 C 3.692850 3.577504 2.531399 3.620879 3.664965 28 C 4.364698 4.718062 3.806380 4.768735 4.660629 29 C 4.694480 5.077069 4.349244 5.121834 5.100191 30 C 4.385024 4.390930 3.847890 4.419906 4.641346 31 C 3.694939 3.108595 2.562015 3.122309 3.617986 32 H 3.127292 4.449468 5.211948 6.614543 7.613453 33 H 1.081274 2.862498 3.565367 4.867866 5.896554 34 H 4.319626 2.641009 1.922198 2.495930 3.092938 35 H 4.923267 2.742591 2.168247 1.093959 2.155181 36 H 8.120533 5.739798 5.874167 4.948421 5.670962 37 H 8.597244 6.555435 6.819580 6.309407 7.043495 38 H 10.066313 8.347855 8.559957 8.273909 8.859051 39 H 8.576122 7.290341 6.944129 7.072396 7.207127 40 H 6.800609 5.141331 4.625566 4.606928 4.781892 41 H 3.958459 3.814230 2.720999 3.861319 3.816826 42 H 5.527203 6.124726 5.433032 6.173280 6.065534 43 H 5.046040 5.072062 4.696866 5.094051 5.354550 44 H 2.737165 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037639 4.212890 2.775800 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719882 3.028176 2.501873 3.717028 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718941 1.401057 26 C 3.860923 6.241450 5.756232 10.303395 6.767303 27 C 4.871779 7.237142 6.558568 10.544736 7.379528 28 C 6.126220 8.528821 7.910997 11.881653 8.759517 29 C 6.573415 8.982519 8.552613 12.926358 9.551941 30 C 5.866607 8.207751 7.960499 12.739927 9.094976 31 C 4.524245 6.845502 6.606869 11.496182 7.764935 32 H 6.725872 7.877736 6.987811 8.814030 7.070925 33 H 5.727960 7.630189 7.210909 11.262558 8.065113 34 H 2.456059 4.205522 3.190600 7.111636 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740811 2.728039 4.582953 2.161410 38 H 6.864644 5.070212 4.647975 2.671216 3.407150 39 H 6.181644 5.880381 4.631824 2.673887 3.406765 40 H 3.774275 4.029567 2.682800 4.594299 2.149949 41 H 4.890216 7.137726 6.282737 9.783469 6.917245 42 H 7.638275 10.049647 9.629615 13.945281 10.622947 43 H 6.510041 8.764528 8.659180 13.630707 9.868274 44 H 3.390473 5.145672 5.013289 9.889708 6.133422 45 H 2.544598 3.911641 3.527754 8.134152 4.477008 46 H 2.764362 4.799054 4.188162 8.566958 5.082364 47 H 2.690591 4.481890 4.391374 9.420230 5.574244 48 H 3.434104 5.704713 5.401272 10.236033 6.523401 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038586 9.082110 9.040808 7.933347 6.720668 27 C 8.709877 9.620517 9.380326 8.159990 7.072494 28 C 10.092769 11.004220 10.740712 9.499059 8.435251 29 C 10.848338 11.859500 11.722824 10.536157 9.391068 30 C 10.325758 11.436389 11.462146 10.369953 9.136595 31 C 8.970651 10.104604 10.190682 9.150126 7.885589 32 H 7.840332 8.285844 8.018331 7.258259 6.753819 33 H 9.088054 10.046842 10.095861 9.184296 8.130673 34 H 5.124150 6.015093 5.859976 4.742207 3.554233 35 H 6.800223 8.070051 8.399888 7.542164 6.167029 36 H 2.929715 4.249395 5.271425 5.282826 4.286881 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406308 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265318 9.061301 8.689756 7.417626 6.431420 42 H 11.926111 12.926451 12.761293 11.554265 10.430801 43 H 11.052172 12.215055 12.324294 11.278363 10.012412 44 H 7.098532 8.256925 8.569988 7.791060 6.554328 45 H 5.418156 6.521658 6.823488 6.103220 4.910214 46 H 6.438659 7.423641 7.301229 6.143036 4.914266 47 H 6.771799 7.924896 8.077497 7.111210 5.801492 48 H 7.828306 8.929707 8.929453 7.816202 6.535069 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654287 5.645087 6.483803 7.257109 7.265005 33 H 3.118538 3.594332 4.004612 4.031080 3.601438 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295122 8.312986 9.599295 10.021855 9.202082 37 H 8.338104 9.150159 10.519363 11.160719 10.513814 38 H 10.060612 10.644247 12.029913 12.855608 12.386469 39 H 8.159312 8.201759 9.487595 10.617657 10.592975 40 H 5.900376 6.136353 7.477025 8.482202 8.319625 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962247 4.031722 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320382 3.653675 4.738868 5.444914 5.226995 47 H 4.006637 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240288 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514533 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937929 4.899527 0.000000 35 H 2.823113 7.116705 4.801451 3.496261 0.000000 36 H 7.842280 8.677249 8.558981 5.246693 5.201356 37 H 9.136135 8.297813 9.273436 5.652397 6.812375 38 H 11.039066 9.039935 10.892906 7.038701 8.940023 39 H 9.449558 7.314034 9.450754 5.027452 8.081440 40 H 7.127332 6.394769 7.532614 2.767167 5.623244 41 H 3.368335 5.285882 4.134769 3.165038 4.518033 42 H 3.389608 8.044748 4.798042 6.928784 6.055451 43 H 2.134963 8.058997 4.132732 6.554556 4.565495 44 H 2.791910 5.150434 2.706494 3.631944 2.574908 45 H 4.098063 4.579262 3.799994 2.544910 3.017907 46 H 4.248066 7.374733 6.209552 2.666748 3.061480 47 H 4.429977 8.567318 6.828813 3.905820 2.517677 48 H 3.069207 7.874695 5.717751 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310185 0.000000 38 H 4.711486 2.459585 0.000000 39 H 6.297327 4.956762 4.300709 0.000000 40 H 4.757448 4.296996 4.956641 2.475665 0.000000 41 H 8.214716 8.816685 10.106684 7.357384 5.450558 42 H 11.084965 12.244064 13.927723 11.594706 9.501914 43 H 9.709096 11.156522 13.133651 11.554050 9.237560 44 H 6.037503 7.109275 9.066259 8.305780 6.107589 45 H 4.817784 5.517052 7.341609 6.676321 4.594763 46 H 5.810679 6.875703 8.450142 6.369277 4.032601 47 H 5.372566 6.960257 8.855924 7.529291 5.142384 48 H 6.701214 8.108447 9.920197 8.081942 5.695489 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492824 6.401572 6.062550 4.763049 4.394180 47 H 4.895080 6.879770 5.991000 4.921319 4.816774 48 H 3.550837 5.138579 4.553029 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433396133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000004 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1333 708. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000155 -0.000001180 -0.000000805 2 9 -0.000000097 -0.000000302 -0.000000212 3 9 0.000000997 0.000001384 0.000000623 4 8 0.000000273 0.000000384 0.000000192 5 7 -0.000000750 0.000000067 0.000000726 6 7 -0.000000945 0.000000618 0.000000630 7 7 -0.000000789 0.000000858 0.000001240 8 7 0.000000098 -0.000000344 -0.000000444 9 7 -0.000000304 0.000000117 0.000000168 10 6 -0.000000971 0.000000775 0.000001031 11 6 -0.000000876 0.000000463 0.000000816 12 6 -0.000000388 0.000000007 0.000000154 13 6 0.000000063 -0.000000020 0.000000023 14 6 0.000000341 -0.000000298 -0.000000444 15 6 0.000000854 -0.000000231 -0.000000592 16 6 0.000000189 -0.000000645 -0.000000443 17 6 -0.000000309 -0.000001103 -0.000000738 18 6 -0.000000125 -0.000000653 -0.000000570 19 6 -0.000000217 0.000000021 0.000000030 20 6 -0.000000161 -0.000000513 -0.000000315 21 6 -0.000000427 -0.000000824 -0.000000281 22 6 -0.000000459 -0.000000637 -0.000000308 23 6 -0.000000165 -0.000000233 0.000000011 24 6 0.000000146 0.000000055 0.000000116 25 6 0.000000192 -0.000000068 -0.000000198 26 6 0.000000304 0.000000290 0.000000094 27 6 0.000000588 0.000000733 0.000000311 28 6 0.000000793 0.000000968 0.000000322 29 6 0.000000676 0.000000735 0.000000294 30 6 0.000000390 0.000000318 0.000000058 31 6 0.000000238 0.000000103 -0.000000090 32 1 -0.000001170 0.000000987 0.000001299 33 1 -0.000000784 0.000000494 0.000000623 34 1 0.000000185 0.000000201 0.000000059 35 1 0.000000185 -0.000000562 -0.000000531 36 1 -0.000000396 -0.000001389 -0.000000933 37 1 -0.000000659 -0.000001133 -0.000000573 38 1 -0.000000714 -0.000000838 -0.000000351 39 1 0.000000324 0.000000432 0.000000157 40 1 0.000000379 0.000000135 -0.000000089 41 1 0.000000661 0.000000906 0.000000415 42 1 0.000000817 0.000000931 0.000000350 43 1 0.000000309 0.000000139 -0.000000038 44 1 -0.000000637 -0.000000286 0.000000070 45 1 -0.000000637 -0.000000297 0.000000054 46 1 0.000001045 0.000000020 -0.000000464 47 1 0.000001040 -0.000000510 -0.000000886 48 1 0.000001044 -0.000000075 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 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 0.000000191 RMS 0.000000039 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= -2.82D-11 DEPred=-2.09D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.97368151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A41 2.16197 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 -0.00000 0.00000 0.00000 0.00000 2.05240 A83 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 0.00000 0.00000 0.00000 0.00000 3.14375 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11796 -0.00000 0.00000 -0.00001 -0.00001 3.11795 D3 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D4 -3.11004 0.00000 0.00000 -0.00000 -0.00000 -3.11004 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97791 0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10637 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D11 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 0.00000 0.00000 -0.00001 -0.00001 -1.58682 D15 2.55026 -0.00000 0.00000 -0.00001 -0.00001 2.55026 D16 0.50799 -0.00000 0.00000 -0.00001 -0.00001 0.50798 D17 1.50695 -0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00001 -0.00001 -0.63916 D19 -2.68143 -0.00000 0.00000 -0.00001 -0.00001 -2.68144 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12471 0.00000 0.00000 0.00001 0.00001 -3.12470 D28 0.01283 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89636 -0.00000 0.00000 -0.00001 -0.00001 0.89635 D31 3.01552 -0.00000 0.00000 -0.00001 -0.00001 3.01551 D32 -1.15455 -0.00000 0.00000 -0.00001 -0.00001 -1.15456 D33 3.02987 -0.00000 0.00000 -0.00001 -0.00001 3.02986 D34 -1.13416 -0.00000 0.00000 -0.00001 -0.00001 -1.13417 D35 0.97896 -0.00000 0.00000 -0.00001 -0.00001 0.97895 D36 -1.16442 -0.00000 0.00000 -0.00001 -0.00001 -1.16443 D37 0.95474 -0.00000 0.00000 -0.00001 -0.00001 0.95473 D38 3.06786 -0.00000 0.00000 -0.00001 -0.00001 3.06785 D39 -1.04155 0.00000 0.00000 -0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00000 -0.00000 1.08682 D41 -3.13241 0.00000 0.00000 -0.00000 -0.00000 -3.13242 D42 3.12619 0.00000 0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00000 -0.00000 -1.02862 D44 1.03534 0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D47 -1.06996 0.00000 0.00000 -0.00000 -0.00000 -1.06997 D48 -0.02020 0.00000 0.00000 0.00000 0.00000 -0.02019 D49 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D50 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 D51 -1.06029 -0.00000 0.00000 0.00000 0.00000 -1.06029 D52 -2.11725 0.00000 0.00000 0.00000 0.00000 -2.11725 D53 1.04342 0.00000 0.00000 0.00000 0.00000 1.04342 D54 1.00219 0.00000 0.00000 -0.00000 -0.00000 1.00218 D55 3.09864 -0.00000 0.00000 -0.00000 -0.00000 3.09864 D56 -1.09100 0.00000 0.00000 -0.00000 -0.00000 -1.09101 D57 -1.13588 -0.00000 0.00000 -0.00001 -0.00001 -1.13589 D58 0.96057 -0.00000 0.00000 -0.00001 -0.00001 0.96057 D59 3.05411 -0.00000 0.00000 -0.00001 -0.00001 3.05411 D60 3.08133 0.00000 0.00000 -0.00000 -0.00000 3.08133 D61 -1.10540 0.00000 0.00000 -0.00000 -0.00000 -1.10540 D62 0.98814 0.00000 0.00000 -0.00000 -0.00000 0.98814 D63 2.35877 0.00000 0.00000 0.00002 0.00002 2.35879 D64 -0.80882 0.00000 0.00000 0.00002 0.00002 -0.80880 D65 -1.77705 0.00000 0.00000 0.00002 0.00002 -1.77703 D66 1.33855 0.00000 0.00000 0.00002 0.00002 1.33856 D67 0.29796 0.00000 0.00000 0.00002 0.00002 0.29798 D68 -2.86963 0.00000 0.00000 0.00002 0.00002 -2.86961 D69 -0.01263 -0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10205 0.00000 0.00000 0.00000 0.00000 3.10206 D72 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D73 2.87203 0.00000 0.00000 0.00004 0.00004 2.87207 D74 -0.27223 0.00000 0.00000 0.00004 0.00004 -0.27219 D75 -0.28725 0.00000 0.00000 0.00004 0.00004 -0.28721 D76 2.85166 0.00000 0.00000 0.00004 0.00004 2.85171 D77 3.12732 0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00000 0.00000 -0.03457 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00000 0.00000 3.10967 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D82 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13855 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.629081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972135 6.683886 2 9 0 -2.022715 10.800293 2.799958 3 9 0 2.363352 9.401663 -0.057881 4 8 0 1.083665 8.433644 4.451398 5 7 0 1.115810 11.188028 5.100699 6 7 0 2.092487 10.915194 5.989040 7 7 0 2.736836 12.567168 4.584383 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757616 4.217056 11.984186 10 6 0 3.038578 11.766978 5.638121 11 6 0 1.518630 12.169509 4.271780 12 6 0 -0.113283 10.433299 5.104929 13 6 0 -0.057447 9.194438 4.170706 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349794 7.107172 3.450946 16 6 0 -1.467939 7.888970 5.800949 17 6 0 -2.181504 7.280193 8.044546 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977500 4.699697 11.271013 20 6 0 0.126034 6.446916 8.681544 21 6 0 -0.110926 6.377377 10.061339 22 6 0 0.818098 5.803892 10.912873 23 6 0 2.015373 5.291672 10.394972 24 6 0 2.267397 5.364815 9.019366 25 6 0 1.329217 5.937616 8.175655 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278442 9.746375 0.649443 29 6 0 0.303694 10.525241 0.045847 30 6 0 -0.815980 10.874533 0.793108 31 6 0 -0.919922 10.436970 2.102815 32 1 0 3.979984 11.816110 6.168303 33 1 0 0.898798 12.558093 3.475561 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960742 4.132445 36 1 0 -2.731550 7.071917 8.950874 37 1 0 -1.022455 6.791999 10.479762 38 1 0 0.628961 5.756677 11.979923 39 1 0 3.195450 4.970124 8.619780 40 1 0 1.519425 5.989359 7.109480 41 1 0 1.954073 8.706416 2.404508 42 1 0 0.422936 10.848259 -0.982152 43 1 0 -1.610939 11.481373 0.373715 44 1 0 -0.936742 11.089840 4.817263 45 1 0 -0.268735 10.108207 6.135430 46 1 0 -0.459642 6.501018 3.633317 47 1 0 -2.235862 6.493282 3.632629 48 1 0 -1.352906 7.413217 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428741 3.910766 5.599857 2.830063 0.000000 6 N 5.889407 5.207527 6.239342 3.088715 1.348142 7 N 7.615178 5.381390 5.631210 4.453839 2.190054 8 N 2.554263 5.259071 7.418984 2.777165 4.355303 9 N 9.345456 12.692568 13.184669 9.037285 10.146723 10 C 7.175857 5.882715 6.204440 4.042414 2.078711 11 C 6.595902 4.072117 5.207733 3.765388 1.346356 12 C 4.081862 3.015544 5.818299 2.420415 1.442326 13 C 4.030189 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840993 15 C 3.714431 3.809954 5.600357 2.946549 5.045223 16 C 1.736837 4.217763 7.161907 2.937455 4.248517 17 C 1.714132 6.318387 9.529201 4.990240 5.899974 18 C 2.541609 6.339327 8.787723 4.090027 5.314917 19 C 8.186566 11.574895 12.281266 8.002258 9.145333 20 C 3.981020 7.626406 9.492821 4.770564 6.023310 21 C 4.698409 8.714630 10.847440 6.093170 7.018205 22 C 6.072019 9.942517 11.648571 6.981174 7.928363 23 C 6.761972 10.214465 11.237226 6.787205 7.975310 24 C 6.292201 9.307552 9.934876 5.628967 7.112800 25 C 4.977262 7.986188 8.992228 4.490050 6.088328 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585367 4.078370 1.340210 4.026917 4.681718 29 C 7.825731 3.615655 2.348484 4.938827 5.162397 30 C 6.908513 2.342898 3.605784 4.790582 4.731324 31 C 5.588276 1.354314 4.064524 3.680152 3.700757 32 H 7.951309 6.957732 6.870838 4.772578 3.120538 33 H 6.798873 3.475851 4.959151 4.242348 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180704 35 H 2.836821 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227517 10.608647 6.054375 6.824105 37 H 4.422724 8.720454 11.371716 6.593323 7.268533 38 H 6.770982 10.804684 12.696565 8.003225 8.778401 39 H 7.117953 9.751433 9.779198 5.816443 7.441181 40 H 4.918270 7.366398 7.982924 3.637281 5.587868 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131606 43 H 7.345507 2.553446 4.506269 5.759951 5.464941 44 H 4.159709 2.309263 6.124344 3.357273 2.074355 45 H 3.480443 3.831553 6.766401 2.732968 2.038050 46 H 4.210514 4.649887 5.477953 2.605013 5.157841 47 H 3.467482 4.391937 6.575052 3.931240 5.952275 48 H 4.608108 3.475539 4.880065 3.343436 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400906 6.393856 0.000000 9 N 9.142182 11.203725 7.629445 0.000000 10 C 1.320518 1.357098 5.688202 9.888928 0.000000 11 C 2.202635 1.319046 5.642833 11.302026 2.083065 12 C 2.424727 3.598270 3.370554 10.047374 3.463701 13 C 3.299933 4.399370 2.972980 10.018957 4.284465 14 C 4.596134 5.887068 2.477995 10.049376 5.713206 15 C 5.726452 6.913521 3.170740 10.356379 6.764269 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975395 8.007179 2.305106 7.757366 7.291871 18 C 5.188836 7.325039 1.377267 6.860369 6.489277 19 C 8.204566 10.327926 6.484383 1.161955 9.037681 20 C 5.575126 7.814122 2.460772 5.391485 6.785897 21 C 6.483089 8.741871 3.729975 4.830108 7.650623 22 C 7.210661 9.459031 4.874382 3.508066 8.265104 23 C 7.144382 9.338967 5.086785 2.591488 8.099641 24 C 6.326151 8.471325 4.247748 3.511162 7.281157 25 C 5.490005 7.670045 2.867020 4.833462 6.583499 26 C 4.052586 4.377412 4.430648 11.359815 4.677865 27 C 4.432775 4.465471 5.192091 11.536375 4.800260 28 C 5.526310 5.056435 6.541477 12.852862 5.662846 29 C 6.218793 5.539671 7.211679 13.937242 6.347836 30 C 5.954707 5.464548 6.689222 13.801449 6.255255 31 C 4.940248 4.905895 5.362568 12.578084 5.471474 32 H 2.099149 2.149025 6.299699 9.571811 1.081551 33 H 3.231344 2.146615 6.146479 12.253262 3.143435 34 H 3.187574 4.945540 1.946078 8.173039 4.307435 35 H 5.079533 6.140740 3.321553 10.945197 6.141512 36 H 6.842118 8.897600 3.348333 7.711063 8.143237 37 H 6.846181 9.068646 4.070301 5.634066 8.042630 38 H 8.040081 10.272290 5.833905 3.486967 9.063577 39 H 6.594026 8.614513 4.888417 3.493190 7.423754 40 H 5.084057 7.150229 2.517609 5.649188 6.152528 41 H 4.212686 4.502219 4.937282 10.732072 4.582515 42 H 7.168639 6.268580 8.285431 14.940511 7.177300 43 H 6.750392 6.149132 7.447539 14.710361 7.029477 44 H 3.252659 3.966347 4.092032 10.983485 4.115275 45 H 2.499606 4.181590 2.757100 9.226328 3.733250 46 H 5.616738 6.922440 2.988372 9.630097 6.632278 47 H 6.621222 7.907316 3.466601 10.528604 7.723573 48 H 6.082936 6.931984 4.178297 11.320467 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199317 4.781314 4.814830 3.912039 4.671492 18 C 6.650003 4.379669 4.270401 3.668769 4.344785 19 C 10.340003 8.969266 8.934649 8.918503 9.256071 20 C 7.357542 5.361035 5.284903 4.931626 5.474775 21 C 8.350045 6.404413 6.529797 6.143833 6.764960 22 C 9.225831 7.485393 7.597315 7.341608 7.879001 23 C 9.221979 7.678025 7.633456 7.540952 7.927161 24 C 8.330912 6.832276 6.601546 6.595638 6.864924 25 C 7.356128 5.632170 5.345030 5.233723 5.555883 26 C 3.298953 2.513351 1.523504 2.534425 2.996706 27 C 3.692846 3.577505 2.531400 3.620878 3.664963 28 C 4.364698 4.718063 3.806380 4.768735 4.660626 29 C 4.694485 5.077069 4.349244 5.121834 5.100188 30 C 4.385033 4.390930 3.847890 4.419906 4.641343 31 C 3.694947 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862499 3.565362 4.867867 5.896550 34 H 4.319611 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120554 5.739817 5.874174 4.948421 5.670952 37 H 8.597312 6.555493 6.819614 6.309419 7.043488 38 H 10.066350 8.347890 8.559978 8.273916 8.859050 39 H 8.576012 7.290279 6.944092 7.072390 7.207153 40 H 6.800499 5.141260 4.625520 4.606920 4.781923 41 H 3.958450 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065530 43 H 5.046052 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169094 46 H 6.037631 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862121 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401720 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718941 1.401057 26 C 3.860924 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544729 7.379527 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573416 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960502 12.739921 9.094977 31 C 4.524248 6.845509 6.606873 11.496176 7.764936 32 H 6.725864 7.877739 6.987796 8.813964 7.070895 33 H 5.727965 7.630210 7.210912 11.262525 8.065104 34 H 2.456058 4.205525 3.190601 7.111630 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826292 2.740804 2.728041 4.582951 2.161411 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029575 2.682802 4.594298 2.149949 41 H 4.890214 7.137726 6.282736 9.783462 6.917243 42 H 7.638276 10.049650 9.629616 13.945274 10.622946 43 H 6.510044 8.764536 8.659184 13.630701 9.868275 44 H 3.390483 5.145697 5.013300 9.889697 6.133425 45 H 2.544599 3.911659 3.527760 8.134141 4.477007 46 H 2.764363 4.799048 4.188167 8.566978 5.082375 47 H 2.690587 4.481874 4.391372 9.420244 5.574248 48 H 3.434104 5.704705 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040804 7.933326 6.720646 27 C 8.709892 9.620529 9.380321 8.159968 7.072471 28 C 10.092783 11.004231 10.740707 9.499038 8.435229 29 C 10.848353 11.859512 11.722819 10.536137 9.391048 30 C 10.325774 11.436401 11.462142 10.369934 9.136576 31 C 8.970668 10.104616 10.190678 9.150106 7.885570 32 H 7.840350 8.285846 8.018274 7.258149 6.753719 33 H 9.088084 10.046858 10.095834 9.184231 8.130613 34 H 5.124165 6.015104 5.859971 4.742184 3.554206 35 H 6.800228 8.070055 8.399888 7.542159 6.167023 36 H 2.929709 4.249392 5.271430 5.282837 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265331 9.061312 8.689750 7.417602 6.431395 42 H 11.926126 12.926462 12.761288 11.554245 10.430781 43 H 11.052189 12.215067 12.324290 11.278345 10.012394 44 H 7.098564 8.256947 8.569981 7.791026 6.554295 45 H 5.418188 6.521680 6.823479 6.103182 4.910174 46 H 6.438662 7.423648 7.301247 6.143063 4.914293 47 H 6.771787 7.924891 8.077509 7.111239 5.801521 48 H 7.828308 8.929712 8.929467 7.816222 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645101 6.483822 7.257129 7.265022 33 H 3.118533 3.594318 4.004601 4.031076 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338137 9.150189 10.519393 11.160750 10.513846 38 H 10.060633 10.644267 12.029933 12.855628 12.386490 39 H 8.159277 8.201721 9.487558 10.617622 10.592941 40 H 5.900335 6.136311 7.476986 8.482165 8.319590 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320376 3.653667 4.738858 5.444905 5.226987 47 H 4.006636 4.726723 5.642016 5.964146 5.410573 48 H 2.663788 3.188634 3.929217 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433458 4.937914 4.899513 0.000000 35 H 2.823116 7.116702 4.801457 3.496261 0.000000 36 H 7.842289 8.677255 8.559007 5.246696 5.201355 37 H 9.136168 8.297877 9.273504 5.652426 6.812386 38 H 11.039087 9.039967 10.892945 7.038719 8.940028 39 H 9.449525 7.313874 9.450655 5.027415 8.081431 40 H 7.127296 6.394621 7.532516 2.767110 5.623235 41 H 3.368335 5.285893 4.134752 3.165038 4.518034 42 H 3.389608 8.044770 4.798039 6.928784 6.055454 43 H 2.134963 8.059015 4.132741 6.554557 4.565498 44 H 2.791908 5.150434 2.706499 3.631943 2.574910 45 H 4.098062 4.579260 3.799997 2.544909 3.017898 46 H 4.248060 7.374729 6.209541 2.666756 3.061480 47 H 4.429978 8.567314 6.828813 3.905824 2.517679 48 H 3.069204 7.874701 5.717749 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310164 0.000000 38 H 4.711479 2.459583 0.000000 39 H 6.297340 4.956762 4.300709 0.000000 40 H 4.757463 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816713 10.106704 7.357343 5.450511 42 H 11.084969 12.244095 13.927744 11.594671 9.501879 43 H 9.709105 11.156555 13.133673 11.554018 9.237528 44 H 6.037531 7.109337 9.066298 8.305725 6.107530 45 H 4.817805 5.517114 7.341647 6.676262 4.594692 46 H 5.810672 6.875699 8.450145 6.369313 4.032643 47 H 5.372546 6.960231 8.855909 7.529332 5.142432 48 H 6.701204 8.108444 9.920199 8.081968 5.695517 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492817 6.401562 6.062543 4.763050 4.394181 47 H 4.895078 6.879770 5.991001 4.921322 4.816771 48 H 3.550842 5.138577 4.553024 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435288825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000016 -0.000012 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 479. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2868 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000001116 -0.000000895 2 9 0.000000013 -0.000000384 -0.000000266 3 9 0.000001096 0.000001369 0.000000551 4 8 0.000000268 0.000000323 0.000000086 5 7 -0.000000734 0.000000612 0.000000288 6 7 -0.000000620 0.000000145 0.000000923 7 7 -0.000001250 0.000000732 0.000001025 8 7 0.000000147 -0.000000427 -0.000000322 9 7 -0.000000138 0.000000108 0.000000230 10 6 -0.000001110 0.000000912 0.000001114 11 6 -0.000000621 0.000000611 0.000000800 12 6 -0.000000635 -0.000000279 0.000000170 13 6 0.000000163 0.000000259 -0.000000041 14 6 0.000000235 -0.000000462 -0.000000377 15 6 0.000000976 -0.000000177 -0.000000582 16 6 -0.000000029 -0.000000485 -0.000000640 17 6 -0.000000257 -0.000001106 -0.000000797 18 6 -0.000000107 -0.000000701 -0.000000352 19 6 -0.000000517 0.000000010 -0.000000054 20 6 -0.000000074 -0.000000536 -0.000000300 21 6 -0.000000450 -0.000000728 -0.000000473 22 6 -0.000000235 -0.000000707 -0.000000291 23 6 -0.000000150 -0.000000159 -0.000000072 24 6 0.000000053 0.000000075 0.000000115 25 6 0.000000156 -0.000000168 -0.000000059 26 6 0.000000302 0.000000313 0.000000121 27 6 0.000000595 0.000000751 0.000000283 28 6 0.000000694 0.000000936 0.000000536 29 6 0.000000664 0.000000782 0.000000231 30 6 0.000000406 0.000000299 0.000000054 31 6 0.000000171 0.000000102 0.000000106 32 1 -0.000001155 0.000000979 0.000001322 33 1 -0.000000706 0.000000386 0.000000776 34 1 0.000000165 0.000000190 0.000000106 35 1 0.000000166 -0.000000595 -0.000000546 36 1 -0.000000345 -0.000001437 -0.000000906 37 1 -0.000000673 -0.000001055 -0.000000566 38 1 -0.000000705 -0.000000790 -0.000000334 39 1 0.000000261 0.000000396 0.000000174 40 1 0.000000332 0.000000116 -0.000000110 41 1 0.000000669 0.000000918 0.000000389 42 1 0.000000810 0.000000929 0.000000346 43 1 0.000000310 0.000000128 -0.000000043 44 1 -0.000000585 -0.000000275 0.000000039 45 1 -0.000000618 -0.000000238 0.000000159 46 1 0.000001003 0.000000015 -0.000000483 47 1 0.000001019 -0.000000507 -0.000000890 48 1 0.000001053 -0.000000068 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000063 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= 2.59D-11 DEPred=-1.63D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-8.28854331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 -0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86225 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16197 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07679 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11796 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 0.00000 0.00000 0.00001 0.00001 -3.11004 D5 1.22780 -0.00000 0.00000 0.00001 0.00001 1.22781 D6 -0.88148 0.00000 0.00000 0.00001 0.00001 -0.88147 D7 -2.97792 -0.00000 0.00000 0.00001 0.00001 -2.97791 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 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0.00174 D121 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.570883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961276 7.972165 6.683893 2 9 0 -2.022722 10.800268 2.799952 3 9 0 2.363379 9.401697 -0.057865 4 8 0 1.083677 8.433653 4.451404 5 7 0 1.115785 11.188048 5.100695 6 7 0 2.092476 10.915225 5.989025 7 7 0 2.736778 12.567227 4.584379 8 7 0 -0.483739 7.382280 6.488680 9 7 0 3.757591 4.216996 11.984179 10 6 0 3.038544 11.767034 5.638107 11 6 0 1.518577 12.169545 4.271782 12 6 0 -0.113295 10.433296 5.104931 13 6 0 -0.057441 9.194437 4.170708 14 6 0 -1.348423 8.333680 4.370282 15 6 0 -1.349757 7.107154 3.450946 16 6 0 -1.467930 7.888963 5.800945 17 6 0 -2.181488 7.280223 8.044555 18 6 0 -0.860935 7.037303 7.767577 19 6 0 2.977478 4.699647 11.271009 20 6 0 0.126037 6.446909 8.681544 21 6 0 -0.110880 6.377461 10.061350 22 6 0 0.818136 5.803962 10.912884 23 6 0 2.015360 5.291637 10.394969 24 6 0 2.267342 5.364690 9.019350 25 6 0 1.329171 5.937506 8.175641 26 6 0 0.054302 9.652226 2.721915 27 6 0 1.172057 9.309967 1.960964 28 6 0 1.278460 9.746395 0.649454 29 6 0 0.303706 10.525248 0.045853 30 6 0 -0.815977 10.874525 0.793109 31 6 0 -0.919920 10.436960 2.102814 32 1 0 3.979954 11.816180 6.168281 33 1 0 0.898730 12.558123 3.475573 34 1 0 0.937445 8.020064 5.322186 35 1 0 -2.212715 8.960715 4.132430 36 1 0 -2.731530 7.071960 8.950889 37 1 0 -1.022368 6.792169 10.479779 38 1 0 0.629033 5.756819 11.979943 39 1 0 3.195357 4.969918 8.619754 40 1 0 1.519345 5.989183 7.109455 41 1 0 1.954095 8.706442 2.404520 42 1 0 0.422949 10.848269 -0.982145 43 1 0 -1.610942 11.481356 0.373712 44 1 0 -0.936765 11.089823 4.817267 45 1 0 -0.268738 10.108203 6.135433 46 1 0 -0.459604 6.501006 3.633331 47 1 0 -2.235824 6.493258 3.632618 48 1 0 -1.352857 7.413195 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895309 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643126 4.240032 4.786257 0.000000 5 N 5.428705 3.910756 5.599847 2.830071 0.000000 6 N 5.889384 5.207519 6.239313 3.088713 1.348142 7 N 7.615140 5.381371 5.631202 4.453859 2.190053 8 N 2.554264 5.259071 7.418987 2.777169 4.355324 9 N 9.345453 12.692576 13.184679 9.037295 10.146775 10 C 7.175830 5.882701 6.204415 4.042425 2.078711 11 C 6.595859 4.072100 5.207737 3.765407 1.346356 12 C 4.081823 3.015544 5.818296 2.420416 1.442327 13 C 4.030174 2.884440 4.876900 1.399904 2.493155 14 C 2.843376 3.000778 5.875935 2.435505 3.840994 15 C 3.714456 3.809956 5.600363 2.946544 5.045222 16 C 1.736837 4.217754 7.161909 2.937455 4.248517 17 C 1.714133 6.318368 9.529201 4.990234 5.899950 18 C 2.541608 6.339318 8.787724 4.090026 5.314919 19 C 8.186562 11.574903 12.281277 8.002268 9.145382 20 C 3.981019 7.626403 9.492825 4.770566 6.023328 21 C 4.698409 8.714600 10.847418 6.093142 7.018159 22 C 6.072019 9.942495 11.648553 6.981154 7.928336 23 C 6.761968 10.214470 11.237234 6.787213 7.975351 24 C 6.292196 9.307581 9.934912 5.629008 7.112907 25 C 4.977256 7.986217 8.992264 4.490095 6.088433 26 C 5.254863 2.374472 3.622399 2.352800 3.023920 27 C 6.417181 3.623743 2.345918 2.641596 3.658998 28 C 7.585362 4.078369 1.340210 4.026917 4.681707 29 C 7.825721 3.615655 2.348485 4.938827 5.162384 30 C 6.908498 2.342898 3.605784 4.790581 4.731311 31 C 5.588258 1.354314 4.064524 3.680151 3.700746 32 H 7.951288 6.957718 6.870803 4.772586 3.120538 33 H 6.798821 3.475830 4.959174 4.242370 2.136643 34 H 4.129959 4.780563 5.734731 0.975039 3.180721 35 H 2.836818 2.279375 6.220424 3.353466 4.120372 36 H 2.449984 7.227497 10.608648 6.054368 6.824075 37 H 4.422726 8.720396 11.371669 6.593269 7.268425 38 H 6.770984 10.804648 12.696531 8.003189 8.778339 39 H 7.117947 9.751483 9.779260 5.816511 7.441340 40 H 4.918260 7.366451 7.982990 3.637372 5.588039 41 H 6.558435 4.511712 2.591184 2.240932 3.759054 42 H 8.859633 4.504206 2.590779 5.982507 6.131592 43 H 7.345489 2.553446 4.506269 5.759951 5.464928 44 H 4.159655 2.309264 6.124348 3.357273 2.074354 45 H 3.480406 3.831559 6.766397 2.732965 2.038050 46 H 4.210535 4.649894 5.477970 2.605011 5.157845 47 H 3.467524 4.391934 6.575055 3.931237 5.952276 48 H 4.608132 3.475547 4.880062 3.343423 5.256156 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400936 6.393885 0.000000 9 N 9.142250 11.203814 7.629443 0.000000 10 C 1.320518 1.357098 5.688235 9.889020 0.000000 11 C 2.202635 1.319045 5.642855 11.302091 2.083065 12 C 2.424727 3.598270 3.370562 10.047397 3.463701 13 C 3.299929 4.399374 2.972984 10.018967 4.284465 14 C 4.596138 5.887072 2.477993 10.049372 5.713210 15 C 5.726449 6.913526 3.170727 10.356354 6.764270 16 C 4.676550 6.406696 1.303203 8.889419 5.947626 17 C 5.975384 8.007157 2.305106 7.757362 7.291858 18 C 5.188849 7.325049 1.377267 6.860367 6.489293 19 C 8.204632 10.328009 6.484382 1.161955 9.037769 20 C 5.575158 7.814155 2.460771 5.391483 6.785936 21 C 6.483048 8.741829 3.729967 4.830108 7.650584 22 C 7.210641 9.459012 4.874376 3.508066 8.265090 23 C 7.144440 9.339037 5.086784 2.591488 8.099716 24 C 6.326285 8.471474 4.247753 3.511160 7.281316 25 C 5.490137 7.670183 2.867028 4.833460 6.583648 26 C 4.052571 4.377406 4.430651 11.359824 4.677851 27 C 4.432753 4.465468 5.192095 11.536384 4.800243 28 C 5.526283 5.056424 6.541479 12.852872 5.662821 29 C 6.218768 5.539651 7.211681 13.937252 6.347809 30 C 5.954687 5.464525 6.689222 13.801459 6.255231 31 C 4.940233 4.905878 5.362569 12.578093 5.471456 32 H 2.099149 2.149024 6.299736 9.571922 1.081551 33 H 3.231344 2.146615 6.146494 12.253320 3.143435 34 H 3.187589 4.945568 1.946083 8.173047 4.307459 35 H 5.079539 6.140738 3.321555 10.945198 6.141515 36 H 6.842101 8.897570 3.348333 7.711054 8.143217 37 H 6.846073 9.068529 4.070286 5.634069 8.042517 38 H 8.040020 10.272225 5.833897 3.486968 9.063515 39 H 6.594222 8.614735 4.888426 3.493186 7.423988 40 H 5.084263 7.150442 2.517623 5.649187 6.152755 41 H 4.212664 4.502226 4.937287 10.732081 4.582503 42 H 7.168613 6.268558 8.285432 14.940521 7.177270 43 H 6.750374 6.149105 7.447539 14.710370 7.029452 44 H 3.252661 3.966343 4.092033 10.983504 4.115274 45 H 2.499610 4.181589 2.757112 9.226346 3.733251 46 H 5.616737 6.922455 2.988351 9.630062 6.632286 47 H 6.621225 7.907320 3.466591 10.528578 7.723578 48 H 6.082924 6.931980 4.178284 11.320439 6.979493 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368281 1.552632 0.000000 14 C 4.789911 2.544334 1.564406 0.000000 15 C 5.876131 3.915064 2.558298 1.532823 0.000000 16 C 5.438837 2.965317 2.520201 1.502948 2.479453 17 C 7.199289 4.781284 4.814818 3.912039 4.671506 18 C 6.650005 4.379659 4.270397 3.668767 4.344782 19 C 10.340065 8.969288 8.934659 8.918500 9.256048 20 C 7.357562 5.361037 5.284904 4.931624 5.474764 21 C 8.349998 6.404365 6.529768 6.143823 6.764962 22 C 9.225806 7.485360 7.597294 7.341600 7.878996 23 C 9.222029 7.678042 7.633463 7.540949 7.927141 24 C 8.331033 6.832341 6.601584 6.595642 6.864890 25 C 7.356242 5.632237 5.345070 5.233728 5.555850 26 C 3.298952 2.513350 1.523503 2.534426 2.996709 27 C 3.692851 3.577503 2.531399 3.620879 3.664967 28 C 4.364697 4.718061 3.806379 4.768736 4.660631 29 C 4.694476 5.077068 4.349244 5.121834 5.100193 30 C 4.385019 4.390929 3.847890 4.419905 4.641348 31 C 3.694934 3.108595 2.562015 3.122308 3.617987 32 H 3.127292 4.449468 5.211947 6.614545 7.613453 33 H 1.081274 2.862498 3.565370 4.867866 5.896556 34 H 4.319636 2.641011 1.922199 2.495930 3.092933 35 H 4.923266 2.742593 2.168247 1.093959 2.155181 36 H 8.120518 5.739784 5.874162 4.948422 5.670970 37 H 8.597197 6.555396 6.819556 6.309400 7.043500 38 H 10.066285 8.347831 8.559942 8.273904 8.859052 39 H 8.576193 7.290381 6.944153 7.072400 7.207109 40 H 6.800682 5.141379 4.625596 4.606933 4.781872 41 H 3.958463 3.814229 2.720999 3.861320 3.816827 42 H 5.527199 6.124725 5.433032 6.173280 6.065536 43 H 5.046033 5.072062 4.696865 5.094050 5.354552 44 H 2.737162 1.091734 2.187177 2.822336 4.230727 45 H 3.304061 1.091687 2.177099 2.725878 4.169097 46 H 6.037645 4.212890 2.775802 2.166054 1.092269 47 H 6.835517 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238381 2.824817 2.172975 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431772 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609411 5.698428 0.000000 20 C 3.594175 2.534727 1.469018 4.229535 0.000000 21 C 4.719880 3.028178 2.501873 3.717027 1.401720 22 C 5.975386 4.405043 3.772713 2.451637 2.423068 23 C 6.323327 5.205042 4.268912 1.429535 2.800004 24 C 5.539164 4.940809 3.761740 2.452863 2.422911 25 C 4.155855 3.760958 2.484478 3.718940 1.401057 26 C 3.860922 6.241446 5.756231 10.303398 6.767303 27 C 4.871780 7.237140 6.558568 10.544739 7.379529 28 C 6.126220 8.528820 7.910997 11.881656 8.759518 29 C 6.573415 8.982517 8.552612 12.926361 9.551941 30 C 5.866605 8.207746 7.960497 12.739930 9.094976 31 C 4.524243 6.845496 6.606866 11.496185 7.764935 32 H 6.725876 7.877733 6.987819 8.814070 7.070943 33 H 5.727957 7.630175 7.210906 11.262578 8.065118 34 H 2.456058 4.205520 3.190599 7.111638 3.797168 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213719 6.603302 2.937503 37 H 4.826279 2.740817 2.728038 4.582953 2.161409 38 H 6.864641 5.070214 4.647975 2.671216 3.407150 39 H 6.181646 5.880377 4.631824 2.673886 3.406764 40 H 3.774277 4.029561 2.682799 4.594299 2.149949 41 H 4.890217 7.137726 6.282738 9.783472 6.917247 42 H 7.638274 10.049644 9.629614 13.945284 10.622947 43 H 6.510038 8.764523 8.659177 13.630709 9.868273 44 H 3.390467 5.145656 5.013282 9.889714 6.133420 45 H 2.544597 3.911628 3.527750 8.134159 4.477008 46 H 2.764362 4.799058 4.188159 8.566945 5.082357 47 H 2.690594 4.481902 4.391377 9.420221 5.574243 48 H 3.434104 5.704718 5.401271 10.236022 6.523396 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038575 9.082101 9.040810 7.933361 6.720682 27 C 8.709866 9.620509 9.380329 8.160005 7.072509 28 C 10.092758 11.004211 10.740714 9.499073 8.435265 29 C 10.848327 11.859492 11.722826 10.536171 9.391081 30 C 10.325747 11.436380 11.462148 10.369966 9.136607 31 C 8.970639 10.104595 10.190684 9.150139 7.885602 32 H 7.840317 8.285838 8.018365 7.258330 6.753884 33 H 9.088034 10.046830 10.095877 9.184337 8.130712 34 H 5.124139 6.015085 5.859978 4.742222 3.554251 35 H 6.800220 8.070049 8.399889 7.542168 6.167033 36 H 2.929720 4.249397 5.271421 5.282820 4.286874 37 H 1.085300 2.133445 3.389186 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395173 2.144106 1.084245 41 H 8.265308 9.061294 8.689759 7.417642 6.431436 42 H 11.926101 12.926443 12.761295 11.554278 10.430813 43 H 11.052161 12.215046 12.324296 11.278375 10.012423 44 H 7.098510 8.256909 8.569992 7.791082 6.554351 45 H 5.418135 6.521643 6.823493 6.103245 4.910242 46 H 6.438657 7.423637 7.301217 6.143017 4.914247 47 H 6.771808 7.924902 8.077490 7.111192 5.801474 48 H 7.828305 8.929704 8.929444 7.816189 6.535056 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408843 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724337 2.395025 1.384773 32 H 5.654280 5.645078 6.483790 7.257096 7.264995 33 H 3.118541 3.594338 4.004618 4.031081 3.601435 34 H 3.194575 3.607867 4.993089 5.875139 5.633380 35 H 2.758098 4.036573 4.993668 5.047797 4.094462 36 H 7.295118 8.312984 9.599294 10.021852 9.202077 37 H 8.338082 9.150138 10.519342 11.160698 10.513792 38 H 10.060597 10.644232 12.029898 12.855593 12.386454 39 H 8.159335 8.201783 9.487619 10.617680 10.592996 40 H 5.900403 6.136381 7.477051 8.482226 8.319648 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146659 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727527 3.971585 4.907412 4.962248 4.031724 45 H 3.458956 4.487679 5.711453 6.130628 5.424680 46 H 3.320387 3.653681 4.738875 5.444921 5.227000 47 H 4.006637 4.726725 5.642018 5.964146 5.410571 48 H 2.663787 3.188630 3.929215 4.240289 3.854513 31 32 33 34 35 31 C 0.000000 32 H 6.514525 0.000000 33 H 3.113083 4.158738 0.000000 34 H 4.433457 4.937938 4.899536 0.000000 35 H 2.823112 7.116707 4.801447 3.496262 0.000000 36 H 7.842275 8.677243 8.558963 5.246690 5.201356 37 H 9.136112 8.297766 9.273389 5.652376 6.812368 38 H 11.039051 9.039908 10.892878 7.038688 8.940019 39 H 9.449580 7.314138 9.450818 5.027476 8.081446 40 H 7.127355 6.394865 7.532678 2.767204 5.623251 41 H 3.368335 5.285874 4.134779 3.165038 4.518034 42 H 3.389609 8.044734 4.798043 6.928783 6.055449 43 H 2.134963 8.058986 4.132726 6.554556 4.565493 44 H 2.791911 5.150433 2.706490 3.631945 2.574908 45 H 4.098064 4.579263 3.799992 2.544911 3.017913 46 H 4.248071 7.374735 6.209559 2.666742 3.061481 47 H 4.429976 8.567320 6.828812 3.905817 2.517675 48 H 3.069209 7.874690 5.717752 3.760560 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.310200 0.000000 38 H 4.711491 2.459586 0.000000 39 H 6.297318 4.956762 4.300709 0.000000 40 H 4.757438 4.296996 4.956642 2.475666 0.000000 41 H 8.214715 8.816665 10.106670 7.357410 5.450589 42 H 11.084963 12.244043 13.927708 11.594729 9.501937 43 H 9.709091 11.156500 13.133636 11.554070 9.237581 44 H 6.037485 7.109234 9.066233 8.305816 6.107630 45 H 4.817770 5.517009 7.341583 6.676360 4.594811 46 H 5.810685 6.875706 8.450141 6.369253 4.032573 47 H 5.372580 6.960276 8.855935 7.529264 5.142352 48 H 6.701222 8.108450 9.920196 8.081925 5.695471 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456336 5.961573 4.511429 0.000000 45 H 4.563510 7.189301 6.073260 1.774091 0.000000 46 H 3.492830 6.401579 6.062555 4.763048 4.394180 47 H 4.895082 6.879770 5.990998 4.921317 4.816777 48 H 3.550834 5.138580 4.553032 4.418677 4.730499 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312749 0.0724247 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433322423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000027 0.000020 -0.000027 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3080 1697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3116 1482. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000250 -0.000001223 -0.000000768 2 9 -0.000000168 -0.000000241 -0.000000181 3 9 0.000000926 0.000001396 0.000000675 4 8 0.000000270 0.000000437 0.000000283 5 7 -0.000000689 -0.000000256 0.000000983 6 7 -0.000001188 0.000000924 0.000000507 7 7 -0.000000578 0.000000940 0.000001382 8 7 0.000000081 -0.000000319 -0.000000476 9 7 -0.000000375 0.000000069 0.000000185 10 6 -0.000000813 0.000000654 0.000000963 11 6 -0.000001112 0.000000402 0.000000748 12 6 -0.000000234 0.000000233 0.000000139 13 6 -0.000000019 -0.000000269 0.000000059 14 6 0.000000434 -0.000000168 -0.000000478 15 6 0.000000739 -0.000000282 -0.000000609 16 6 0.000000271 -0.000000727 -0.000000308 17 6 -0.000000273 -0.000001092 -0.000000736 18 6 -0.000000120 -0.000000655 -0.000000652 19 6 -0.000000075 0.000000122 -0.000000009 20 6 -0.000000208 -0.000000486 -0.000000398 21 6 -0.000000426 -0.000000875 -0.000000171 22 6 -0.000000604 -0.000000587 -0.000000317 23 6 -0.000000130 -0.000000332 0.000000083 24 6 0.000000171 0.000000051 0.000000108 25 6 0.000000211 -0.000000000 -0.000000271 26 6 0.000000304 0.000000287 0.000000044 27 6 0.000000574 0.000000724 0.000000343 28 6 0.000000865 0.000000995 0.000000163 29 6 0.000000685 0.000000701 0.000000345 30 6 0.000000372 0.000000332 0.000000075 31 6 0.000000290 0.000000092 -0.000000244 32 1 -0.000001149 0.000000986 0.000001310 33 1 -0.000000799 0.000000547 0.000000570 34 1 0.000000207 0.000000204 0.000000024 35 1 0.000000216 -0.000000542 -0.000000515 36 1 -0.000000435 -0.000001352 -0.000000944 37 1 -0.000000649 -0.000001177 -0.000000573 38 1 -0.000000727 -0.000000857 -0.000000355 39 1 0.000000347 0.000000452 0.000000139 40 1 0.000000403 0.000000134 -0.000000049 41 1 0.000000649 0.000000901 0.000000431 42 1 0.000000823 0.000000933 0.000000350 43 1 0.000000309 0.000000143 -0.000000036 44 1 -0.000000667 -0.000000309 0.000000105 45 1 -0.000000647 -0.000000336 -0.000000027 46 1 0.000001083 0.000000021 -0.000000449 47 1 0.000001067 -0.000000508 -0.000000885 48 1 0.000001039 -0.000000086 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 RMS 0.000000599 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 0.000000090 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= 1.41D-11 DEPred=-4.57D-11 R=-3.08D-01 Trust test=-3.08D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.71290123D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41019 0.58981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 -0.00000 0.00000 3.28215 R2 3.23924 -0.00000 -0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 -0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 -0.00000 0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 -0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 -0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 -0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 -0.00000 0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 -0.00000 0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 -0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 -0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 -0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 -0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R43 2.63586 0.00000 -0.00000 0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61684 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.150679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972148 6.683889 2 9 0 -2.022718 10.800283 2.799956 3 9 0 2.363363 9.401677 -0.057874 4 8 0 1.083670 8.433648 4.451401 5 7 0 1.115800 11.188036 5.100698 6 7 0 2.092482 10.915207 5.989034 7 7 0 2.736813 12.567192 4.584382 8 7 0 -0.483743 7.382291 6.488683 9 7 0 3.757606 4.217032 11.984183 10 6 0 3.038564 11.767000 5.638116 11 6 0 1.518608 12.169524 4.271781 12 6 0 -0.113288 10.433298 5.104930 13 6 0 -0.057445 9.194437 4.170707 14 6 0 -1.348431 8.333689 4.370285 15 6 0 -1.349779 7.107165 3.450946 16 6 0 -1.467936 7.888967 5.800947 17 6 0 -2.181498 7.280206 8.044549 18 6 0 -0.860940 7.037301 7.767577 19 6 0 2.977491 4.699677 11.271011 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110907 6.377412 10.061344 22 6 0 0.818114 5.803921 10.912878 23 6 0 2.015368 5.291658 10.394970 24 6 0 2.267375 5.364764 9.019360 25 6 0 1.329198 5.937571 8.175649 26 6 0 0.054296 9.652225 2.721912 27 6 0 1.172047 9.309957 1.960959 28 6 0 1.278450 9.746383 0.649448 29 6 0 0.303699 10.525244 0.045849 30 6 0 -0.815979 10.874530 0.793108 31 6 0 -0.919921 10.436966 2.102814 32 1 0 3.979971 11.816138 6.168296 33 1 0 0.898771 12.558105 3.475566 34 1 0 0.937438 8.020064 5.322185 35 1 0 -2.212719 8.960731 4.132439 36 1 0 -2.731542 7.071935 8.950880 37 1 0 -1.022419 6.792069 10.479769 38 1 0 0.628991 5.756736 11.979931 39 1 0 3.195412 4.970039 8.619769 40 1 0 1.519392 5.989287 7.109469 41 1 0 1.954082 8.706427 2.404513 42 1 0 0.422941 10.848263 -0.982149 43 1 0 -1.610940 11.481366 0.373714 44 1 0 -0.936752 11.089833 4.817264 45 1 0 -0.268737 10.108206 6.135431 46 1 0 -0.459626 6.501013 3.633322 47 1 0 -2.235846 6.493272 3.632625 48 1 0 -1.352886 7.413208 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895324 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786256 0.000000 5 N 5.428726 3.910762 5.599853 2.830066 0.000000 6 N 5.889397 5.207524 6.239331 3.088714 1.348142 7 N 7.615162 5.381383 5.631207 4.453847 2.190054 8 N 2.554263 5.259071 7.418985 2.777167 4.355312 9 N 9.345455 12.692571 13.184672 9.037289 10.146744 10 C 7.175845 5.882710 6.204430 4.042418 2.078711 11 C 6.595884 4.072111 5.207735 3.765396 1.346356 12 C 4.081846 3.015544 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840993 15 C 3.714441 3.809955 5.600360 2.946547 5.045223 16 C 1.736837 4.217759 7.161908 2.937455 4.248517 17 C 1.714133 6.318379 9.529201 4.990237 5.899964 18 C 2.541608 6.339323 8.787723 4.090026 5.314917 19 C 8.186564 11.574898 12.281270 8.002261 9.145352 20 C 3.981020 7.626405 9.492823 4.770565 6.023316 21 C 4.698409 8.714618 10.847431 6.093158 7.018185 22 C 6.072019 9.942508 11.648563 6.981165 7.928351 23 C 6.761970 10.214467 11.237229 6.787208 7.975326 24 C 6.292199 9.307564 9.934890 5.628984 7.112843 25 C 4.977259 7.986200 8.992243 4.490068 6.088370 26 C 5.254871 2.374472 3.622399 2.352801 3.023925 27 C 6.417185 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681714 29 C 7.825727 3.615655 2.348484 4.938827 5.162392 30 C 6.908507 2.342898 3.605784 4.790581 4.731319 31 C 5.588269 1.354314 4.064524 3.680152 3.700753 32 H 7.951299 6.957726 6.870824 4.772581 3.120538 33 H 6.798852 3.475843 4.959160 4.242357 2.136643 34 H 4.129963 4.780563 5.734732 0.975039 3.180711 35 H 2.836820 2.279378 6.220425 3.353466 4.120371 36 H 2.449982 7.227509 10.608647 6.054372 6.824092 37 H 4.422725 8.720430 11.371697 6.593301 7.268488 38 H 6.770982 10.804669 12.696550 8.003210 8.778375 39 H 7.117951 9.751454 9.779223 5.816471 7.441246 40 H 4.918266 7.366420 7.982951 3.637319 5.587938 41 H 6.558435 4.511712 2.591184 2.240931 3.759057 42 H 8.859638 4.504206 2.590779 5.982507 6.131600 43 H 7.345499 2.553446 4.506269 5.759951 5.464936 44 H 4.159687 2.309264 6.124345 3.357273 2.074354 45 H 3.480427 3.831555 6.766399 2.732967 2.038050 46 H 4.210523 4.649890 5.477960 2.605012 5.157843 47 H 3.467499 4.391936 6.575053 3.931239 5.952275 48 H 4.608118 3.475542 4.880064 3.343431 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400918 6.393867 0.000000 9 N 9.142209 11.203759 7.629444 0.000000 10 C 1.320518 1.357098 5.688215 9.888964 0.000000 11 C 2.202635 1.319045 5.642842 11.302051 2.083065 12 C 2.424727 3.598270 3.370557 10.047383 3.463701 13 C 3.299931 4.399372 2.972981 10.018961 4.284465 14 C 4.596135 5.887070 2.477994 10.049374 5.713208 15 C 5.726451 6.913523 3.170735 10.356369 6.764269 16 C 4.676545 6.406694 1.303203 8.889420 5.947621 17 C 5.975389 8.007169 2.305106 7.757364 7.291865 18 C 5.188841 7.325042 1.377267 6.860368 6.489283 19 C 8.204592 10.327958 6.484382 1.161955 9.037715 20 C 5.575138 7.814135 2.460772 5.391484 6.785912 21 C 6.483071 8.741852 3.729972 4.830108 7.650606 22 C 7.210651 9.459021 4.874380 3.508065 8.265097 23 C 7.144405 9.338994 5.086785 2.591488 8.099670 24 C 6.326206 8.471385 4.247750 3.511161 7.281221 25 C 5.490059 7.670101 2.867024 4.833461 6.583559 26 C 4.052580 4.377410 4.430649 11.359819 4.677860 27 C 4.432767 4.465470 5.192093 11.536378 4.800254 28 C 5.526299 5.056431 6.541477 12.852866 5.662836 29 C 6.218783 5.539664 7.211680 13.937245 6.347826 30 C 5.954699 5.464539 6.689222 13.801453 6.255246 31 C 4.940242 4.905889 5.362568 12.578087 5.471467 32 H 2.099149 2.149025 6.299713 9.571854 1.081551 33 H 3.231344 2.146615 6.146485 12.253285 3.143435 34 H 3.187580 4.945551 1.946080 8.173042 4.307444 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842110 8.897587 3.348333 7.711059 8.143228 37 H 6.846135 9.068597 4.070295 5.634067 8.042582 38 H 8.040054 10.272262 5.833902 3.486967 9.063550 39 H 6.594106 8.614603 4.888421 3.493188 7.423849 40 H 5.084142 7.150316 2.517615 5.649187 6.152621 41 H 4.212678 4.502221 4.937283 10.732075 4.582510 42 H 7.168629 6.268571 8.285432 14.940515 7.177289 43 H 6.750385 6.149122 7.447539 14.710364 7.029467 44 H 3.252660 3.966346 4.092033 10.983493 4.115275 45 H 2.499607 4.181590 2.757105 9.226335 3.733250 46 H 5.616737 6.922446 2.988363 9.630082 6.632281 47 H 6.621223 7.907318 3.466597 10.528593 7.723575 48 H 6.082931 6.931983 4.178291 11.320455 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199305 4.781301 4.814825 3.912039 4.671498 18 C 6.650004 4.379665 4.270400 3.668768 4.344783 19 C 10.340027 8.969274 8.934653 8.918501 9.256062 20 C 7.357550 5.361036 5.284903 4.931625 5.474770 21 C 8.350025 6.404393 6.529785 6.143829 6.764961 22 C 9.225820 7.485379 7.597306 7.341605 7.878999 23 C 9.221999 7.678032 7.633459 7.540951 7.927153 24 C 8.330961 6.832302 6.601562 6.595640 6.864910 25 C 7.356174 5.632197 5.345046 5.233725 5.555870 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694482 5.077069 4.349244 5.121834 5.100190 30 C 4.385028 4.390930 3.847890 4.419906 4.641345 31 C 3.694942 3.108596 2.562016 3.122309 3.617985 32 H 3.127292 4.449468 5.211948 6.614541 7.613452 33 H 1.081274 2.862498 3.565365 4.867866 5.896553 34 H 4.319621 2.641008 1.922198 2.495931 3.092940 35 H 4.923269 2.742591 2.168246 1.093959 2.155181 36 H 8.120539 5.739803 5.874169 4.948421 5.670960 37 H 8.597264 6.555453 6.819590 6.309411 7.043493 38 H 10.066322 8.347865 8.559963 8.273911 8.859050 39 H 8.576085 7.290321 6.944117 7.072394 7.207135 40 H 6.800574 5.141309 4.625552 4.606926 4.781902 41 H 3.958455 3.814230 2.720998 3.861318 3.816826 42 H 5.527205 6.124726 5.433032 6.173280 6.065533 43 H 5.046045 5.072062 4.696866 5.094051 5.354549 44 H 2.737166 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725873 4.169095 46 H 6.037636 4.212890 2.775800 2.166054 1.092270 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238383 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609414 5.698429 0.000000 20 C 3.594176 2.534728 1.469018 4.229536 0.000000 21 C 4.719884 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429534 2.800005 24 C 5.539163 4.940814 3.761741 2.452864 2.422912 25 C 4.155853 3.760963 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303392 6.767302 27 C 4.871779 7.237142 6.558568 10.544732 7.379527 28 C 6.126220 8.528822 7.910997 11.881649 8.759516 29 C 6.573416 8.982521 8.552614 12.926355 9.551940 30 C 5.866608 8.207753 7.960500 12.739924 9.094976 31 C 4.524246 6.845504 6.606870 11.496179 7.764936 32 H 6.725868 7.877735 6.987804 8.814005 7.070913 33 H 5.727962 7.630196 7.210910 11.262546 8.065110 34 H 2.456058 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603308 2.937506 37 H 4.826287 2.740809 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181642 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029570 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783465 6.917244 42 H 7.638275 10.049648 9.629615 13.945278 10.622947 43 H 6.510042 8.764531 8.659181 13.630704 9.868274 44 H 3.390477 5.145680 5.013293 9.889704 6.133423 45 H 2.544598 3.911646 3.527756 8.134148 4.477008 46 H 2.764363 4.799053 4.188164 8.566964 5.082368 47 H 2.690590 4.481886 4.391374 9.420234 5.574246 48 H 3.434104 5.704710 5.401273 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038591 9.082113 9.040806 7.933340 6.720661 27 C 8.709881 9.620520 9.380324 8.159983 7.072486 28 C 10.092773 11.004222 10.740710 9.499052 8.435244 29 C 10.848342 11.859503 11.722821 10.536150 9.391062 30 C 10.325763 11.436392 11.462144 10.369947 9.136589 31 C 8.970656 10.104607 10.190681 9.150120 7.885583 32 H 7.840334 8.285840 8.018309 7.258222 6.753785 33 H 9.088063 10.046846 10.095851 9.184274 8.130653 34 H 5.124155 6.015096 5.859973 4.742199 3.554225 35 H 6.800225 8.070052 8.399888 7.542162 6.167027 36 H 2.929713 4.249394 5.271427 5.282830 4.286884 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265321 9.061304 8.689753 7.417618 6.431411 42 H 11.926116 12.926454 12.761291 11.554258 10.430794 43 H 11.052177 12.215059 12.324292 11.278357 10.012406 44 H 7.098542 8.256932 8.569986 7.791050 6.554318 45 H 5.418166 6.521665 6.823485 6.103208 4.910202 46 H 6.438660 7.423643 7.301234 6.143044 4.914274 47 H 6.771796 7.924895 8.077501 7.111220 5.801501 48 H 7.828306 8.929709 8.929457 7.816208 6.535075 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654290 5.645092 6.483809 7.257116 7.265012 33 H 3.118536 3.594326 4.004607 4.031078 3.601440 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047799 4.094465 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338114 9.150168 10.519372 11.160728 10.513824 38 H 10.060618 10.644252 12.029919 12.855613 12.386475 39 H 8.159301 8.201746 9.487583 10.617646 10.592964 40 H 5.900363 6.136340 7.477012 8.482190 8.319614 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711455 6.130628 5.424678 46 H 3.320380 3.653673 4.738865 5.444911 5.226992 47 H 4.006636 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188633 3.929216 4.240288 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514537 0.000000 33 H 3.113088 4.158738 0.000000 34 H 4.433457 4.937924 4.899522 0.000000 35 H 2.823114 7.116704 4.801454 3.496261 0.000000 36 H 7.842283 8.677249 8.558989 5.246694 5.201356 37 H 9.136145 8.297829 9.273457 5.652405 6.812379 38 H 11.039072 9.039941 10.892917 7.038706 8.940024 39 H 9.449548 7.313981 9.450721 5.027440 8.081437 40 H 7.127320 6.394721 7.532583 2.767149 5.623241 41 H 3.368335 5.285885 4.134762 3.165038 4.518034 42 H 3.389608 8.044756 4.798041 6.928784 6.055452 43 H 2.134963 8.059004 4.132736 6.554556 4.565496 44 H 2.791909 5.150434 2.706496 3.631944 2.574909 45 H 4.098063 4.579261 3.799995 2.544910 3.017904 46 H 4.248064 7.374731 6.209548 2.666751 3.061480 47 H 4.429977 8.567316 6.828813 3.905821 2.517677 48 H 3.069206 7.874697 5.717750 3.760570 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310179 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297331 4.956762 4.300709 0.000000 40 H 4.757453 4.296996 4.956641 2.475664 0.000000 41 H 8.214715 8.816693 10.106689 7.357370 5.450543 42 H 11.084967 12.244074 13.927729 11.594694 9.501902 43 H 9.709099 11.156532 13.133658 11.554039 9.237549 44 H 6.037512 7.109295 9.066271 8.305763 6.107571 45 H 4.817790 5.517071 7.341620 6.676303 4.594742 46 H 5.810677 6.875702 8.450143 6.369288 4.032614 47 H 5.372560 6.960249 8.855919 7.529304 5.142399 48 H 6.701211 8.108446 9.920198 8.081950 5.695498 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961570 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492822 6.401569 6.062548 4.763049 4.394181 47 H 4.895080 6.879770 5.991000 4.921320 4.816773 48 H 3.550839 5.138579 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434720163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000016 -0.000012 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2075 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3639 724. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000131 -0.000001139 -0.000000884 2 9 -0.000000028 -0.000000338 -0.000000245 3 9 0.000001043 0.000001376 0.000000589 4 8 0.000000255 0.000000367 0.000000163 5 7 -0.000000666 0.000000415 0.000000470 6 7 -0.000000797 0.000000392 0.000000809 7 7 -0.000001145 0.000000885 0.000001025 8 7 0.000000076 -0.000000418 -0.000000264 9 7 -0.000000207 0.000000074 0.000000229 10 6 -0.000001011 0.000000706 0.000001165 11 6 -0.000000798 0.000000520 0.000000755 12 6 -0.000000542 -0.000000112 0.000000168 13 6 0.000000118 0.000000084 -0.000000004 14 6 0.000000315 -0.000000351 -0.000000413 15 6 0.000000902 -0.000000229 -0.000000604 16 6 0.000000071 -0.000000561 -0.000000537 17 6 -0.000000126 -0.000001128 -0.000000782 18 6 -0.000000066 -0.000000707 -0.000000437 19 6 -0.000000197 -0.000000038 0.000000112 20 6 -0.000000136 -0.000000500 -0.000000414 21 6 -0.000000442 -0.000000758 -0.000000477 22 6 -0.000000506 -0.000000595 -0.000000238 23 6 -0.000000196 -0.000000187 -0.000000101 24 6 0.000000072 0.000000094 -0.000000080 25 6 0.000000093 -0.000000081 -0.000000083 26 6 0.000000314 0.000000302 0.000000072 27 6 0.000000572 0.000000746 0.000000319 28 6 0.000000754 0.000000952 0.000000413 29 6 0.000000673 0.000000753 0.000000265 30 6 0.000000383 0.000000313 0.000000072 31 6 0.000000200 0.000000094 0.000000002 32 1 -0.000001115 0.000000993 0.000001331 33 1 -0.000000691 0.000000419 0.000000761 34 1 0.000000183 0.000000199 0.000000069 35 1 0.000000184 -0.000000572 -0.000000535 36 1 -0.000000396 -0.000001404 -0.000000913 37 1 -0.000000662 -0.000001103 -0.000000549 38 1 -0.000000702 -0.000000825 -0.000000296 39 1 0.000000321 0.000000400 0.000000177 40 1 0.000000368 0.000000111 -0.000000055 41 1 0.000000656 0.000000916 0.000000399 42 1 0.000000816 0.000000932 0.000000343 43 1 0.000000311 0.000000133 -0.000000042 44 1 -0.000000598 -0.000000298 0.000000072 45 1 -0.000000623 -0.000000270 0.000000074 46 1 0.000001024 0.000000024 -0.000000471 47 1 0.000001029 -0.000000511 -0.000000885 48 1 0.000001046 -0.000000074 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 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 0.000000123 RMS 0.000000023 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= 0.00D+00 DEPred=-6.15D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-5.93316981D-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= 2.33635443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 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0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 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 0.000013 0.000004 NO Predicted change in Energy=-2.288926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961282 7.972155 6.683891 2 9 0 -2.022719 10.800278 2.799955 3 9 0 2.363369 9.401683 -0.057871 4 8 0 1.083673 8.433650 4.451402 5 7 0 1.115794 11.188041 5.100696 6 7 0 2.092480 10.915215 5.989030 7 7 0 2.736799 12.567206 4.584380 8 7 0 -0.483741 7.382287 6.488682 9 7 0 3.757599 4.217017 11.984182 10 6 0 3.038556 11.767015 5.638112 11 6 0 1.518596 12.169533 4.271781 12 6 0 -0.113290 10.433297 5.104930 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348427 8.333686 4.370284 15 6 0 -1.349770 7.107161 3.450947 16 6 0 -1.467933 7.888966 5.800947 17 6 0 -2.181494 7.280213 8.044552 18 6 0 -0.860938 7.037302 7.767577 19 6 0 2.977485 4.699664 11.271010 20 6 0 0.126036 6.446911 8.681544 21 6 0 -0.110897 6.377430 10.061346 22 6 0 0.818122 5.803935 10.912880 23 6 0 2.015365 5.291649 10.394970 24 6 0 2.267362 5.364736 9.019357 25 6 0 1.329188 5.937547 8.175646 26 6 0 0.054299 9.652226 2.721913 27 6 0 1.172051 9.309960 1.960960 28 6 0 1.278454 9.746387 0.649450 29 6 0 0.303701 10.525245 0.045850 30 6 0 -0.815978 10.874528 0.793108 31 6 0 -0.919921 10.436964 2.102814 32 1 0 3.979965 11.816156 6.168289 33 1 0 0.898754 12.558112 3.475568 34 1 0 0.937441 8.020064 5.322185 35 1 0 -2.212717 8.960725 4.132436 36 1 0 -2.731537 7.071945 8.950883 37 1 0 -1.022400 6.792106 10.479773 38 1 0 0.629006 5.756766 11.979936 39 1 0 3.195391 4.969993 8.619764 40 1 0 1.519375 5.989248 7.109465 41 1 0 1.954087 8.706432 2.404516 42 1 0 0.422944 10.848265 -0.982148 43 1 0 -1.610941 11.481362 0.373713 44 1 0 -0.936757 11.089830 4.817266 45 1 0 -0.268736 10.108205 6.135432 46 1 0 -0.459617 6.501011 3.633326 47 1 0 -2.235837 6.493267 3.632623 48 1 0 -1.352875 7.413203 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895318 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643129 4.240033 4.786257 0.000000 5 N 5.428719 3.910759 5.599851 2.830068 0.000000 6 N 5.889393 5.207521 6.239325 3.088714 1.348142 7 N 7.615154 5.381377 5.631206 4.453852 2.190053 8 N 2.554264 5.259071 7.418986 2.777168 4.355317 9 N 9.345454 12.692574 13.184676 9.037292 10.146758 10 C 7.175840 5.882706 6.204425 4.042421 2.078711 11 C 6.595875 4.072105 5.207736 3.765400 1.346356 12 C 4.081838 3.015544 5.818298 2.420415 1.442326 13 C 4.030180 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875934 2.435505 3.840994 15 C 3.714447 3.809956 5.600360 2.946546 5.045223 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318375 9.529201 4.990236 5.899959 18 C 2.541608 6.339321 8.787724 4.090026 5.314919 19 C 8.186563 11.574900 12.281273 8.002264 9.145366 20 C 3.981020 7.626404 9.492824 4.770566 6.023322 21 C 4.698409 8.714612 10.847426 6.093153 7.018177 22 C 6.072019 9.942503 11.648560 6.981161 7.928347 23 C 6.761970 10.214469 11.237232 6.787210 7.975337 24 C 6.292198 9.307571 9.934899 5.628993 7.112868 25 C 4.977258 7.986207 8.992251 4.490079 6.088395 26 C 5.254868 2.374472 3.622399 2.352801 3.023923 27 C 6.417183 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825725 3.615655 2.348484 4.938827 5.162389 30 C 6.908504 2.342898 3.605784 4.790581 4.731316 31 C 5.588265 1.354314 4.064524 3.680152 3.700750 32 H 7.951296 6.957722 6.870817 4.772583 3.120538 33 H 6.798840 3.475837 4.959167 4.242362 2.136643 34 H 4.129961 4.780563 5.734731 0.975039 3.180715 35 H 2.836819 2.279377 6.220424 3.353466 4.120371 36 H 2.449983 7.227504 10.608647 6.054370 6.824086 37 H 4.422725 8.720418 11.371687 6.593289 7.268465 38 H 6.770983 10.804662 12.696544 8.003203 8.778363 39 H 7.117949 9.751465 9.779237 5.816486 7.441282 40 H 4.918264 7.366431 7.982966 3.637339 5.587977 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859636 4.504206 2.590779 5.982507 6.131597 43 H 7.345495 2.553446 4.506269 5.759951 5.464933 44 H 4.159674 2.309264 6.124347 3.357273 2.074354 45 H 3.480420 3.831557 6.766398 2.732965 2.038050 46 H 4.210527 4.649891 5.477963 2.605012 5.157844 47 H 3.467508 4.391936 6.575053 3.931238 5.952275 48 H 4.608123 3.475544 4.880063 3.343428 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400926 6.393875 0.000000 9 N 9.142227 11.203784 7.629444 0.000000 10 C 1.320518 1.357098 5.688223 9.888989 0.000000 11 C 2.202635 1.319045 5.642847 11.302069 2.083065 12 C 2.424727 3.598270 3.370559 10.047389 3.463701 13 C 3.299930 4.399373 2.972983 10.018964 4.284465 14 C 4.596137 5.887071 2.477994 10.049374 5.713209 15 C 5.726450 6.913524 3.170732 10.356363 6.764270 16 C 4.676548 6.406695 1.303203 8.889420 5.947623 17 C 5.975388 8.007165 2.305106 7.757363 7.291863 18 C 5.188845 7.325046 1.377267 6.860368 6.489288 19 C 8.204610 10.327980 6.484382 1.161955 9.037739 20 C 5.575147 7.814144 2.460771 5.391484 6.785923 21 C 6.483064 8.741846 3.729970 4.830108 7.650600 22 C 7.210650 9.459021 4.874378 3.508066 8.265097 23 C 7.144421 9.339013 5.086785 2.591488 8.099690 24 C 6.326237 8.471421 4.247752 3.511161 7.281259 25 C 5.490090 7.670134 2.867025 4.833461 6.583595 26 C 4.052577 4.377408 4.430650 11.359822 4.677856 27 C 4.432762 4.465469 5.192094 11.536381 4.800250 28 C 5.526293 5.056429 6.541478 12.852869 5.662831 29 C 6.218777 5.539659 7.211680 13.937249 6.347819 30 C 5.954694 5.464533 6.689222 13.801456 6.255240 31 C 4.940238 4.905884 5.362569 12.578090 5.471462 32 H 2.099149 2.149025 6.299723 9.571884 1.081551 33 H 3.231344 2.146615 6.146488 12.253301 3.143435 34 H 3.187584 4.945558 1.946082 8.173045 4.307451 35 H 5.079537 6.140738 3.321554 10.945198 6.141514 36 H 6.842108 8.897581 3.348333 7.711057 8.143225 37 H 6.846114 9.068573 4.070291 5.634068 8.042560 38 H 8.040044 10.272251 5.833900 3.486967 9.063540 39 H 6.594151 8.614655 4.888423 3.493188 7.423903 40 H 5.084188 7.150364 2.517618 5.649187 6.152672 41 H 4.212673 4.502224 4.937285 10.732079 4.582508 42 H 7.168623 6.268566 8.285432 14.940518 7.177282 43 H 6.750380 6.149115 7.447539 14.710368 7.029461 44 H 3.252660 3.966345 4.092032 10.983498 4.115274 45 H 2.499608 4.181589 2.757108 9.226340 3.733251 46 H 5.616737 6.922449 2.988359 9.630075 6.632283 47 H 6.621224 7.907319 3.466594 10.528586 7.723576 48 H 6.082929 6.931982 4.178289 11.320449 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876130 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965319 2.520202 1.502948 2.479452 17 C 7.199299 4.781295 4.814822 3.912039 4.671500 18 C 6.650005 4.379663 4.270399 3.668768 4.344783 19 C 10.340044 8.969280 8.934656 8.918501 9.256056 20 C 7.357556 5.361037 5.284903 4.931624 5.474768 21 C 8.350016 6.404383 6.529779 6.143827 6.764961 22 C 9.225817 7.485373 7.597302 7.341603 7.878998 23 C 9.222012 7.678036 7.633461 7.540950 7.927148 24 C 8.330990 6.832317 6.601570 6.595641 6.864902 25 C 7.356201 5.632212 5.345055 5.233726 5.555862 26 C 3.298953 2.513350 1.523503 2.534426 2.996708 27 C 3.692850 3.577504 2.531399 3.620879 3.664965 28 C 4.364698 4.718062 3.806380 4.768735 4.660629 29 C 4.694480 5.077069 4.349244 5.121834 5.100191 30 C 4.385024 4.390930 3.847890 4.419906 4.641346 31 C 3.694939 3.108595 2.562015 3.122309 3.617986 32 H 3.127292 4.449468 5.211948 6.614543 7.613453 33 H 1.081274 2.862498 3.565367 4.867866 5.896554 34 H 4.319627 2.641009 1.922198 2.495930 3.092938 35 H 4.923267 2.742591 2.168247 1.093959 2.155181 36 H 8.120531 5.739796 5.874167 4.948421 5.670963 37 H 8.597240 6.555432 6.819578 6.309407 7.043495 38 H 10.066310 8.347853 8.559956 8.273908 8.859051 39 H 8.576127 7.290344 6.944131 7.072396 7.207125 40 H 6.800615 5.141335 4.625568 4.606928 4.781890 41 H 3.958459 3.814230 2.720999 3.861319 3.816826 42 H 5.527203 6.124726 5.433032 6.173280 6.065534 43 H 5.046039 5.072062 4.696866 5.094051 5.354551 44 H 2.737165 1.091734 2.187177 2.822338 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037640 4.212890 2.775800 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862120 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719882 3.028176 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268912 1.429535 2.800004 24 C 5.539163 4.940811 3.761740 2.452864 2.422912 25 C 4.155854 3.760961 2.484479 3.718940 1.401057 26 C 3.860923 6.241450 5.756232 10.303395 6.767303 27 C 4.871779 7.237142 6.558568 10.544736 7.379528 28 C 6.126220 8.528821 7.910997 11.881653 8.759517 29 C 6.573415 8.982519 8.552613 12.926358 9.551941 30 C 5.866607 8.207750 7.960499 12.739927 9.094976 31 C 4.524245 6.845501 6.606869 11.496182 7.764935 32 H 6.725872 7.877736 6.987811 8.814033 7.070927 33 H 5.727960 7.630188 7.210909 11.262560 8.065113 34 H 2.456058 4.205522 3.190600 7.111635 3.797167 35 H 2.118325 4.257904 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826284 2.740812 2.728039 4.582952 2.161410 38 H 6.864644 5.070212 4.647975 2.671216 3.407150 39 H 6.181644 5.880380 4.631824 2.673887 3.406765 40 H 3.774275 4.029566 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783469 6.917246 42 H 7.638275 10.049646 9.629615 13.945281 10.622947 43 H 6.510040 8.764528 8.659180 13.630707 9.868274 44 H 3.390473 5.145670 5.013289 9.889708 6.133422 45 H 2.544597 3.911639 3.527754 8.134153 4.477008 46 H 2.764362 4.799055 4.188162 8.566957 5.082364 47 H 2.690591 4.481891 4.391374 9.420229 5.574244 48 H 3.434104 5.704713 5.401272 10.236031 6.523401 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038585 9.082109 9.040808 7.933348 6.720669 27 C 8.709876 9.620517 9.380326 8.159991 7.072495 28 C 10.092768 11.004219 10.740712 9.499061 8.435252 29 C 10.848337 11.859499 11.722824 10.536158 9.391069 30 C 10.325757 11.436388 11.462146 10.369955 9.136596 31 C 8.970650 10.104603 10.190682 9.150127 7.885590 32 H 7.840331 8.285843 8.018334 7.258265 6.753825 33 H 9.088053 10.046841 10.095862 9.184299 8.130676 34 H 5.124149 6.015092 5.859976 4.742208 3.554235 35 H 6.800223 8.070051 8.399889 7.542164 6.167029 36 H 2.929716 4.249395 5.271425 5.282826 4.286880 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872410 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265317 9.061301 8.689756 7.417628 6.431421 42 H 11.926111 12.926450 12.761293 11.554266 10.430802 43 H 11.052171 12.215055 12.324294 11.278364 10.012413 44 H 7.098530 8.256924 8.569989 7.791062 6.554330 45 H 5.418155 6.521657 6.823489 6.103222 4.910217 46 H 6.438658 7.423641 7.301227 6.143034 4.914264 47 H 6.771800 7.924896 8.077496 7.111209 5.801490 48 H 7.828305 8.929706 8.929452 7.816201 6.535068 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654286 5.645087 6.483802 7.257108 7.265005 33 H 3.118538 3.594332 4.004612 4.031079 3.601438 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036573 4.993669 5.047798 4.094463 36 H 7.295122 8.312986 9.599295 10.021854 9.202081 37 H 8.338103 9.150157 10.519361 11.160717 10.513812 38 H 10.060610 10.644245 12.029912 12.855606 12.386467 39 H 8.159314 8.201761 9.487597 10.617659 10.592976 40 H 5.900378 6.136356 7.477027 8.482204 8.319627 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971585 4.907412 4.962247 4.031723 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320382 3.653675 4.738868 5.444915 5.226995 47 H 4.006637 4.726724 5.642017 5.964146 5.410572 48 H 2.663788 3.188632 3.929216 4.240288 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514532 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937930 4.899528 0.000000 35 H 2.823113 7.116705 4.801450 3.496261 0.000000 36 H 7.842280 8.677248 8.558979 5.246692 5.201356 37 H 9.136133 8.297809 9.273432 5.652395 6.812375 38 H 11.039065 9.039932 10.892904 7.038700 8.940022 39 H 9.449560 7.314043 9.450759 5.027454 8.081441 40 H 7.127334 6.394777 7.532619 2.767170 5.623245 41 H 3.368335 5.285882 4.134770 3.165038 4.518033 42 H 3.389609 8.044747 4.798042 6.928784 6.055451 43 H 2.134963 8.058996 4.132731 6.554556 4.565495 44 H 2.791910 5.150434 2.706494 3.631944 2.574908 45 H 4.098064 4.579262 3.799994 2.544910 3.017907 46 H 4.248067 7.374733 6.209552 2.666747 3.061480 47 H 4.429977 8.567318 6.828813 3.905820 2.517677 48 H 3.069207 7.874695 5.717751 3.760567 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310187 0.000000 38 H 4.711486 2.459585 0.000000 39 H 6.297326 4.956762 4.300709 0.000000 40 H 4.757447 4.296996 4.956641 2.475664 0.000000 41 H 8.214715 8.816683 10.106683 7.357386 5.450561 42 H 11.084965 12.244063 13.927722 11.594708 9.501916 43 H 9.709096 11.156520 13.133650 11.554051 9.237561 44 H 6.037502 7.109272 9.066257 8.305783 6.107593 45 H 4.817783 5.517048 7.341607 6.676324 4.594767 46 H 5.810680 6.875703 8.450142 6.369275 4.032598 47 H 5.372567 6.960258 8.855924 7.529288 5.142381 48 H 6.701215 8.108447 9.920197 8.081940 5.695488 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492825 6.401572 6.062550 4.763049 4.394180 47 H 4.895080 6.879770 5.991000 4.921319 4.816774 48 H 3.550837 5.138579 4.553030 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433508865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1333 708. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000161 -0.000001180 -0.000000801 2 9 -0.000000103 -0.000000299 -0.000000208 3 9 0.000000994 0.000001385 0.000000625 4 8 0.000000273 0.000000384 0.000000194 5 7 -0.000000750 0.000000052 0.000000738 6 7 -0.000000951 0.000000626 0.000000621 7 7 -0.000000777 0.000000860 0.000001243 8 7 0.000000091 -0.000000344 -0.000000438 9 7 -0.000000321 0.000000129 0.000000153 10 6 -0.000000970 0.000000774 0.000001031 11 6 -0.000000880 0.000000462 0.000000818 12 6 -0.000000381 0.000000013 0.000000154 13 6 0.000000061 -0.000000025 0.000000026 14 6 0.000000342 -0.000000296 -0.000000447 15 6 0.000000853 -0.000000232 -0.000000591 16 6 0.000000203 -0.000000651 -0.000000437 17 6 -0.000000304 -0.000001107 -0.000000732 18 6 -0.000000119 -0.000000650 -0.000000582 19 6 -0.000000096 -0.000000054 0.000000139 20 6 -0.000000167 -0.000000513 -0.000000311 21 6 -0.000000430 -0.000000819 -0.000000316 22 6 -0.000000547 -0.000000599 -0.000000284 23 6 -0.000000206 -0.000000208 -0.000000025 24 6 0.000000156 0.000000066 0.000000024 25 6 0.000000158 -0.000000050 -0.000000199 26 6 0.000000301 0.000000290 0.000000099 27 6 0.000000590 0.000000732 0.000000308 28 6 0.000000794 0.000000971 0.000000313 29 6 0.000000675 0.000000734 0.000000299 30 6 0.000000394 0.000000317 0.000000054 31 6 0.000000243 0.000000103 -0.000000099 32 1 -0.000001170 0.000000987 0.000001298 33 1 -0.000000788 0.000000497 0.000000617 34 1 0.000000186 0.000000200 0.000000058 35 1 0.000000183 -0.000000561 -0.000000531 36 1 -0.000000396 -0.000001387 -0.000000936 37 1 -0.000000651 -0.000001139 -0.000000567 38 1 -0.000000704 -0.000000846 -0.000000329 39 1 0.000000348 0.000000421 0.000000162 40 1 0.000000386 0.000000132 -0.000000083 41 1 0.000000663 0.000000904 0.000000416 42 1 0.000000817 0.000000931 0.000000351 43 1 0.000000309 0.000000138 -0.000000038 44 1 -0.000000639 -0.000000285 0.000000069 45 1 -0.000000638 -0.000000297 0.000000052 46 1 0.000001046 0.000000020 -0.000000463 47 1 0.000001039 -0.000000510 -0.000000886 48 1 0.000001044 -0.000000074 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 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 0.000000202 RMS 0.000000041 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= -6.14D-11 DEPred=-2.29D-12 R= 2.68D+01 Trust test= 2.68D+01 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.34871744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 -0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A41 2.16197 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10812 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13957 D12 -3.10340 0.00000 0.00000 0.00000 0.00000 -3.10340 D13 0.04572 0.00000 0.00000 0.00000 0.00000 0.04572 D14 -1.58682 0.00000 0.00000 -0.00001 -0.00001 -1.58682 D15 2.55026 -0.00000 0.00000 -0.00001 -0.00001 2.55026 D16 0.50799 -0.00000 0.00000 -0.00001 -0.00001 0.50798 D17 1.50695 -0.00000 0.00000 -0.00001 -0.00001 1.50694 D18 -0.63915 -0.00000 0.00000 -0.00001 -0.00001 -0.63916 D19 -2.68143 -0.00000 0.00000 -0.00001 -0.00001 -2.68144 D20 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D21 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00441 -0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 -3.12471 0.00000 0.00000 0.00001 0.00001 -3.12470 D28 0.01283 0.00000 0.00000 -0.00000 -0.00000 0.01282 D29 3.13881 0.00000 0.00000 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0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.858195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961294 7.972135 6.683887 2 9 0 -2.022716 10.800293 2.799958 3 9 0 2.363352 9.401662 -0.057881 4 8 0 1.083665 8.433644 4.451398 5 7 0 1.115810 11.188028 5.100699 6 7 0 2.092487 10.915195 5.989040 7 7 0 2.736837 12.567167 4.584383 8 7 0 -0.483745 7.382298 6.488686 9 7 0 3.757616 4.217057 11.984186 10 6 0 3.038578 11.766978 5.638121 11 6 0 1.518630 12.169509 4.271779 12 6 0 -0.113283 10.433299 5.104929 13 6 0 -0.057447 9.194438 4.170706 14 6 0 -1.348436 8.333696 4.370287 15 6 0 -1.349794 7.107172 3.450946 16 6 0 -1.467940 7.888970 5.800949 17 6 0 -2.181504 7.280193 8.044546 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977500 4.699697 11.271013 20 6 0 0.126034 6.446916 8.681544 21 6 0 -0.110926 6.377376 10.061339 22 6 0 0.818098 5.803891 10.912873 23 6 0 2.015374 5.291672 10.394972 24 6 0 2.267397 5.364816 9.019366 25 6 0 1.329218 5.937617 8.175655 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278442 9.746375 0.649443 29 6 0 0.303694 10.525241 0.045847 30 6 0 -0.815980 10.874533 0.793108 31 6 0 -0.919922 10.436970 2.102815 32 1 0 3.979984 11.816109 6.168304 33 1 0 0.898799 12.558092 3.475560 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960742 4.132445 36 1 0 -2.731550 7.071917 8.950874 37 1 0 -1.022456 6.791997 10.479761 38 1 0 0.628960 5.756676 11.979923 39 1 0 3.195451 4.970126 8.619780 40 1 0 1.519426 5.989361 7.109480 41 1 0 1.954072 8.706416 2.404508 42 1 0 0.422936 10.848259 -0.982152 43 1 0 -1.610939 11.481373 0.373715 44 1 0 -0.936742 11.089840 4.817263 45 1 0 -0.268735 10.108207 6.135429 46 1 0 -0.459642 6.501018 3.633317 47 1 0 -2.235862 6.493282 3.632629 48 1 0 -1.352906 7.413217 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428741 3.910766 5.599858 2.830063 0.000000 6 N 5.889407 5.207527 6.239343 3.088715 1.348142 7 N 7.615178 5.381390 5.631210 4.453839 2.190054 8 N 2.554263 5.259071 7.418984 2.777165 4.355303 9 N 9.345456 12.692568 13.184668 9.037285 10.146723 10 C 7.175857 5.882715 6.204441 4.042414 2.078711 11 C 6.595902 4.072117 5.207733 3.765387 1.346356 12 C 4.081862 3.015544 5.818299 2.420415 1.442326 13 C 4.030189 2.884442 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840992 15 C 3.714431 3.809954 5.600357 2.946549 5.045223 16 C 1.736837 4.217763 7.161907 2.937455 4.248517 17 C 1.714132 6.318387 9.529200 4.990240 5.899974 18 C 2.541609 6.339327 8.787723 4.090027 5.314917 19 C 8.186566 11.574895 12.281266 8.002257 9.145333 20 C 3.981020 7.626406 9.492821 4.770564 6.023309 21 C 4.698409 8.714631 10.847440 6.093170 7.018205 22 C 6.072019 9.942517 11.648571 6.981174 7.928363 23 C 6.761972 10.214466 11.237225 6.787204 7.975310 24 C 6.292201 9.307552 9.934875 5.628967 7.112799 25 C 4.977262 7.986188 8.992228 4.490049 6.088327 26 C 5.254876 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585367 4.078370 1.340210 4.026917 4.681719 29 C 7.825731 3.615655 2.348484 4.938827 5.162397 30 C 6.908513 2.342898 3.605784 4.790582 4.731324 31 C 5.588276 1.354314 4.064524 3.680152 3.700757 32 H 7.951308 6.957732 6.870839 4.772578 3.120538 33 H 6.798873 3.475851 4.959150 4.242347 2.136643 34 H 4.129965 4.780563 5.734732 0.975039 3.180704 35 H 2.836821 2.279380 6.220426 3.353466 4.120370 36 H 2.449981 7.227517 10.608647 6.054375 6.824105 37 H 4.422724 8.720455 11.371717 6.593323 7.268534 38 H 6.770982 10.804685 12.696565 8.003225 8.778402 39 H 7.117953 9.751433 9.779197 5.816443 7.441179 40 H 4.918270 7.366397 7.982923 3.637280 5.587866 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131606 43 H 7.345507 2.553446 4.506269 5.759951 5.464942 44 H 4.159709 2.309263 6.124344 3.357273 2.074355 45 H 3.480443 3.831553 6.766401 2.732968 2.038050 46 H 4.210514 4.649887 5.477953 2.605013 5.157841 47 H 3.467482 4.391937 6.575052 3.931240 5.952275 48 H 4.608108 3.475539 4.880065 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400906 6.393855 0.000000 9 N 9.142182 11.203724 7.629445 0.000000 10 C 1.320518 1.357098 5.688201 9.888927 0.000000 11 C 2.202635 1.319046 5.642833 11.302025 2.083065 12 C 2.424727 3.598270 3.370554 10.047374 3.463701 13 C 3.299933 4.399370 2.972980 10.018957 4.284465 14 C 4.596134 5.887068 2.477995 10.049375 5.713206 15 C 5.726452 6.913521 3.170740 10.356379 6.764269 16 C 4.676542 6.406692 1.303203 8.889421 5.947618 17 C 5.975395 8.007178 2.305106 7.757366 7.291870 18 C 5.188836 7.325039 1.377267 6.860369 6.489276 19 C 8.204565 10.327925 6.484383 1.161955 9.037680 20 C 5.575126 7.814122 2.460772 5.391485 6.785897 21 C 6.483089 8.741871 3.729975 4.830108 7.650623 22 C 7.210660 9.459030 4.874382 3.508065 8.265104 23 C 7.144382 9.338966 5.086785 2.591488 8.099640 24 C 6.326150 8.471323 4.247748 3.511162 7.281155 25 C 5.490004 7.670044 2.867020 4.833462 6.583498 26 C 4.052587 4.377412 4.430648 11.359815 4.677865 27 C 4.432776 4.465471 5.192091 11.536374 4.800261 28 C 5.526310 5.056435 6.541477 12.852862 5.662846 29 C 6.218793 5.539672 7.211679 13.937242 6.347837 30 C 5.954707 5.464548 6.689222 13.801449 6.255256 31 C 4.940248 4.905895 5.362568 12.578084 5.471475 32 H 2.099149 2.149025 6.299699 9.571810 1.081551 33 H 3.231344 2.146615 6.146478 12.253262 3.143435 34 H 3.187575 4.945539 1.946078 8.173039 4.307435 35 H 5.079533 6.140740 3.321553 10.945197 6.141512 36 H 6.842118 8.897600 3.348333 7.711063 8.143237 37 H 6.846181 9.068647 4.070301 5.634066 8.042630 38 H 8.040081 10.272290 5.833905 3.486966 9.063577 39 H 6.594025 8.614511 4.888417 3.493190 7.423752 40 H 5.084056 7.150227 2.517609 5.649188 6.152526 41 H 4.212687 4.502219 4.937282 10.732071 4.582515 42 H 7.168640 6.268580 8.285431 14.940511 7.177301 43 H 6.750392 6.149133 7.447540 14.710361 7.029477 44 H 3.252659 3.966348 4.092032 10.983485 4.115275 45 H 2.499606 4.181590 2.757100 9.226328 3.733250 46 H 5.616738 6.922440 2.988372 9.630097 6.632278 47 H 6.621222 7.907316 3.466601 10.528603 7.723573 48 H 6.082936 6.931985 4.178297 11.320467 6.979503 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199317 4.781314 4.814830 3.912039 4.671492 18 C 6.650003 4.379669 4.270401 3.668769 4.344785 19 C 10.340003 8.969266 8.934649 8.918502 9.256071 20 C 7.357541 5.361035 5.284903 4.931626 5.474775 21 C 8.350045 6.404414 6.529797 6.143833 6.764960 22 C 9.225831 7.485393 7.597315 7.341608 7.879001 23 C 9.221978 7.678025 7.633456 7.540952 7.927162 24 C 8.330911 6.832275 6.601546 6.595638 6.864924 25 C 7.356127 5.632169 5.345029 5.233723 5.555883 26 C 3.298953 2.513351 1.523504 2.534425 2.996706 27 C 3.692846 3.577505 2.531400 3.620878 3.664963 28 C 4.364698 4.718063 3.806380 4.768735 4.660626 29 C 4.694485 5.077070 4.349244 5.121834 5.100188 30 C 4.385034 4.390930 3.847891 4.419906 4.641343 31 C 3.694947 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862499 3.565362 4.867867 5.896550 34 H 4.319611 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120554 5.739817 5.874174 4.948421 5.670952 37 H 8.597313 6.555494 6.819614 6.309419 7.043488 38 H 10.066351 8.347890 8.559978 8.273916 8.859049 39 H 8.576010 7.290279 6.944092 7.072390 7.207153 40 H 6.800498 5.141260 4.625520 4.606920 4.781924 41 H 3.958449 3.814231 2.720998 3.861317 3.816824 42 H 5.527209 6.124727 5.433032 6.173280 6.065530 43 H 5.046052 5.072062 4.696866 5.094052 5.354547 44 H 2.737168 1.091734 2.187178 2.822341 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169094 46 H 6.037630 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711341 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719886 3.028173 2.501874 3.717027 1.401721 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241455 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558568 10.544729 7.379526 28 C 6.126220 8.528823 7.910998 11.881646 8.759516 29 C 6.573417 8.982523 8.552615 12.926351 9.551940 30 C 5.866609 8.207757 7.960502 12.739921 9.094977 31 C 4.524248 6.845509 6.606873 11.496176 7.764936 32 H 6.725864 7.877738 6.987795 8.813963 7.070894 33 H 5.727965 7.630211 7.210912 11.262524 8.065104 34 H 2.456058 4.205525 3.190601 7.111629 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490891 1.080445 2.213721 6.603312 2.937508 37 H 4.826292 2.740804 2.728041 4.582951 2.161411 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774271 4.029576 2.682802 4.594298 2.149949 41 H 4.890214 7.137726 6.282736 9.783461 6.917243 42 H 7.638276 10.049650 9.629616 13.945274 10.622946 43 H 6.510044 8.764536 8.659184 13.630701 9.868275 44 H 3.390483 5.145697 5.013301 9.889697 6.133425 45 H 2.544599 3.911659 3.527760 8.134141 4.477008 46 H 2.764363 4.799049 4.188167 8.566978 5.082376 47 H 2.690587 4.481874 4.391371 9.420244 5.574248 48 H 3.434104 5.704705 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040803 7.933326 6.720646 27 C 8.709892 9.620529 9.380321 8.159967 7.072471 28 C 10.092784 11.004231 10.740707 9.499037 8.435229 29 C 10.848353 11.859512 11.722819 10.536136 9.391048 30 C 10.325775 11.436401 11.462142 10.369934 9.136576 31 C 8.970668 10.104616 10.190678 9.150106 7.885569 32 H 7.840350 8.285845 8.018273 7.258147 6.753717 33 H 9.088084 10.046859 10.095834 9.184230 8.130612 34 H 5.124166 6.015104 5.859971 4.742183 3.554206 35 H 6.800229 8.070055 8.399888 7.542159 6.167023 36 H 2.929709 4.249392 5.271431 5.282837 4.286891 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265332 9.061312 8.689750 7.417602 6.431395 42 H 11.926127 12.926462 12.761288 11.554244 10.430781 43 H 11.052189 12.215068 12.324290 11.278344 10.012394 44 H 7.098565 8.256948 8.569981 7.791026 6.554295 45 H 5.418189 6.521681 6.823479 6.103182 4.910173 46 H 6.438662 7.423648 7.301247 6.143064 4.914294 47 H 6.771787 7.924890 8.077509 7.111239 5.801521 48 H 7.828308 8.929712 8.929467 7.816222 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654296 5.645101 6.483822 7.257129 7.265023 33 H 3.118532 3.594318 4.004600 4.031076 3.601442 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338137 9.150189 10.519393 11.160750 10.513847 38 H 10.060633 10.644267 12.029934 12.855628 12.386490 39 H 8.159276 8.201720 9.487557 10.617621 10.592941 40 H 5.900335 6.136310 7.476985 8.482165 8.319590 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320375 3.653666 4.738858 5.444905 5.226987 47 H 4.006636 4.726723 5.642016 5.964146 5.410573 48 H 2.663788 3.188634 3.929217 4.240286 3.854507 31 32 33 34 35 31 C 0.000000 32 H 6.514545 0.000000 33 H 3.113091 4.158738 0.000000 34 H 4.433458 4.937914 4.899512 0.000000 35 H 2.823116 7.116702 4.801457 3.496261 0.000000 36 H 7.842289 8.677255 8.559008 5.246696 5.201355 37 H 9.136169 8.297877 9.273505 5.652426 6.812387 38 H 11.039088 9.039967 10.892945 7.038720 8.940028 39 H 9.449525 7.313872 9.450653 5.027415 8.081431 40 H 7.127296 6.394619 7.532515 2.767109 5.623235 41 H 3.368335 5.285893 4.134751 3.165038 4.518034 42 H 3.389608 8.044771 4.798039 6.928784 6.055454 43 H 2.134963 8.059015 4.132742 6.554557 4.565498 44 H 2.791908 5.150434 2.706500 3.631943 2.574910 45 H 4.098062 4.579260 3.799997 2.544909 3.017898 46 H 4.248060 7.374729 6.209541 2.666756 3.061480 47 H 4.429978 8.567314 6.828813 3.905824 2.517679 48 H 3.069204 7.874702 5.717749 3.760577 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310164 0.000000 38 H 4.711478 2.459583 0.000000 39 H 6.297340 4.956761 4.300709 0.000000 40 H 4.757463 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816713 10.106704 7.357343 5.450511 42 H 11.084969 12.244095 13.927744 11.594670 9.501878 43 H 9.709105 11.156555 13.133673 11.554017 9.237527 44 H 6.037531 7.109338 9.066298 8.305725 6.107529 45 H 4.817805 5.517115 7.341648 6.676261 4.594692 46 H 5.810672 6.875699 8.450144 6.369313 4.032643 47 H 5.372546 6.960230 8.855908 7.529332 5.142433 48 H 6.701204 8.108444 9.920199 8.081968 5.695517 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492816 6.401562 6.062542 4.763050 4.394181 47 H 4.895078 6.879770 5.991001 4.921322 4.816771 48 H 3.550842 5.138577 4.553024 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435386127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000017 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1286. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1102 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3433. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 857 40. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000127 -0.000001102 -0.000000884 2 9 -0.000000012 -0.000000373 -0.000000250 3 9 0.000001085 0.000001368 0.000000557 4 8 0.000000237 0.000000307 0.000000121 5 7 -0.000000560 0.000000517 0.000000488 6 7 -0.000000726 0.000000274 0.000000700 7 7 -0.000001055 0.000000892 0.000000953 8 7 0.000000062 -0.000000418 -0.000000241 9 7 -0.000000206 0.000000155 0.000000166 10 6 -0.000001221 0.000000708 0.000001284 11 6 -0.000000846 0.000000473 0.000000814 12 6 -0.000000569 -0.000000208 0.000000207 13 6 0.000000200 0.000000288 -0.000000016 14 6 0.000000233 -0.000000479 -0.000000416 15 6 0.000001012 -0.000000181 -0.000000574 16 6 0.000000151 -0.000000557 -0.000000531 17 6 -0.000000218 -0.000001131 -0.000000761 18 6 -0.000000058 -0.000000645 -0.000000580 19 6 -0.000000310 -0.000000128 0.000000134 20 6 -0.000000121 -0.000000532 -0.000000244 21 6 -0.000000428 -0.000000742 -0.000000490 22 6 -0.000000332 -0.000000669 -0.000000283 23 6 -0.000000255 -0.000000093 -0.000000109 24 6 0.000000085 0.000000085 0.000000023 25 6 0.000000121 -0.000000143 -0.000000104 26 6 0.000000303 0.000000288 0.000000157 27 6 0.000000614 0.000000743 0.000000266 28 6 0.000000696 0.000000936 0.000000530 29 6 0.000000667 0.000000779 0.000000234 30 6 0.000000417 0.000000306 0.000000026 31 6 0.000000178 0.000000103 0.000000091 32 1 -0.000001116 0.000001008 0.000001314 33 1 -0.000000721 0.000000428 0.000000713 34 1 0.000000167 0.000000208 0.000000067 35 1 0.000000137 -0.000000580 -0.000000556 36 1 -0.000000355 -0.000001442 -0.000000905 37 1 -0.000000673 -0.000001080 -0.000000572 38 1 -0.000000697 -0.000000820 -0.000000327 39 1 0.000000299 0.000000404 0.000000183 40 1 0.000000343 0.000000131 -0.000000085 41 1 0.000000663 0.000000918 0.000000388 42 1 0.000000809 0.000000929 0.000000349 43 1 0.000000307 0.000000132 -0.000000041 44 1 -0.000000595 -0.000000278 0.000000031 45 1 -0.000000621 -0.000000226 0.000000101 46 1 0.000000987 0.000000026 -0.000000485 47 1 0.000000999 -0.000000516 -0.000000886 48 1 0.000001050 -0.000000062 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001442 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 0.000000158 RMS 0.000000039 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= 4.59D-11 DEPred=-1.86D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.57052311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 -0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 -0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 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 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.202820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972149 6.683890 2 9 0 -2.022718 10.800281 2.799956 3 9 0 2.363365 9.401679 -0.057873 4 8 0 1.083671 8.433649 4.451401 5 7 0 1.115798 11.188038 5.100697 6 7 0 2.092482 10.915209 5.989032 7 7 0 2.736808 12.567197 4.584381 8 7 0 -0.483742 7.382289 6.488683 9 7 0 3.757604 4.217027 11.984183 10 6 0 3.038561 11.767006 5.638114 11 6 0 1.518604 12.169527 4.271781 12 6 0 -0.113289 10.433298 5.104930 13 6 0 -0.057444 9.194437 4.170707 14 6 0 -1.348429 8.333688 4.370285 15 6 0 -1.349775 7.107163 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280207 8.044550 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977488 4.699672 11.271011 20 6 0 0.126036 6.446912 8.681544 21 6 0 -0.110903 6.377418 10.061344 22 6 0 0.818117 5.803926 10.912879 23 6 0 2.015367 5.291654 10.394971 24 6 0 2.267370 5.364753 9.019359 25 6 0 1.329195 5.937562 8.175648 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172049 9.309958 1.960959 28 6 0 1.278451 9.746385 0.649448 29 6 0 0.303699 10.525244 0.045850 30 6 0 -0.815979 10.874529 0.793109 31 6 0 -0.919921 10.436965 2.102815 32 1 0 3.979969 11.816144 6.168292 33 1 0 0.898765 12.558107 3.475566 34 1 0 0.937439 8.020064 5.322185 35 1 0 -2.212718 8.960728 4.132438 36 1 0 -2.731540 7.071937 8.950881 37 1 0 -1.022412 6.792083 10.479770 38 1 0 0.628996 5.756747 11.979933 39 1 0 3.195404 4.970023 8.619768 40 1 0 1.519386 5.989273 7.109468 41 1 0 1.954084 8.706429 2.404514 42 1 0 0.422941 10.848264 -0.982149 43 1 0 -1.610941 11.481364 0.373714 44 1 0 -0.936753 11.089832 4.817265 45 1 0 -0.268736 10.108206 6.135431 46 1 0 -0.459623 6.501012 3.633324 47 1 0 -2.235843 6.493271 3.632623 48 1 0 -1.352881 7.413207 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895322 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428724 3.910761 5.599852 2.830067 0.000000 6 N 5.889396 5.207522 6.239328 3.088714 1.348142 7 N 7.615160 5.381380 5.631207 4.453849 2.190053 8 N 2.554264 5.259070 7.418985 2.777167 4.355314 9 N 9.345454 12.692572 13.184674 9.037290 10.146749 10 C 7.175844 5.882708 6.204428 4.042419 2.078711 11 C 6.595881 4.072108 5.207735 3.765397 1.346356 12 C 4.081843 3.015544 5.818298 2.420415 1.442326 13 C 4.030182 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840993 15 C 3.714443 3.809955 5.600359 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318377 9.529200 4.990237 5.899963 18 C 2.541608 6.339322 8.787723 4.090026 5.314918 19 C 8.186564 11.574899 12.281272 8.002263 9.145358 20 C 3.981020 7.626404 9.492823 4.770565 6.023319 21 C 4.698409 8.714615 10.847429 6.093156 7.018182 22 C 6.072019 9.942506 11.648563 6.981164 7.928350 23 C 6.761970 10.214467 11.237230 6.787209 7.975331 24 C 6.292199 9.307566 9.934894 5.628987 7.112853 25 C 4.977259 7.986202 8.992246 4.490072 6.088380 26 C 5.254869 2.374472 3.622399 2.352800 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585364 4.078370 1.340210 4.026917 4.681713 29 C 7.825726 3.615655 2.348484 4.938827 5.162391 30 C 6.908505 2.342898 3.605784 4.790581 4.731317 31 C 5.588267 1.354314 4.064524 3.680152 3.700751 32 H 7.951299 6.957724 6.870822 4.772582 3.120538 33 H 6.798848 3.475840 4.959162 4.242358 2.136643 34 H 4.129962 4.780562 5.734732 0.975039 3.180712 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449982 7.227507 10.608647 6.054371 6.824091 37 H 4.422725 8.720425 11.371693 6.593296 7.268480 38 H 6.770982 10.804666 12.696548 8.003207 8.778371 39 H 7.117950 9.751458 9.779229 5.816477 7.441259 40 H 4.918265 7.366424 7.982957 3.637326 5.587952 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859637 4.504206 2.590779 5.982507 6.131599 43 H 7.345497 2.553446 4.506269 5.759951 5.464935 44 H 4.159683 2.309263 6.124346 3.357273 2.074354 45 H 3.480426 3.831555 6.766399 2.732966 2.038050 46 H 4.210524 4.649890 5.477961 2.605012 5.157843 47 H 3.467503 4.391935 6.575052 3.931239 5.952275 48 H 4.608120 3.475543 4.880062 3.343429 5.256159 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400920 6.393870 0.000000 9 N 9.142216 11.203769 7.629444 0.000000 10 C 1.320517 1.357098 5.688218 9.888973 0.000000 11 C 2.202635 1.319045 5.642844 11.302058 2.083065 12 C 2.424727 3.598270 3.370558 10.047385 3.463700 13 C 3.299930 4.399372 2.972982 10.018962 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913523 3.170734 10.356367 6.764269 16 C 4.676546 6.406694 1.303203 8.889420 5.947622 17 C 5.975390 8.007168 2.305106 7.757364 7.291865 18 C 5.188843 7.325044 1.377267 6.860368 6.489285 19 C 8.204599 10.327967 6.484382 1.161955 9.037725 20 C 5.575142 7.814138 2.460772 5.391484 6.785916 21 C 6.483069 8.741850 3.729971 4.830108 7.650604 22 C 7.210651 9.459022 4.874379 3.508066 8.265097 23 C 7.144411 9.339002 5.086785 2.591488 8.099678 24 C 6.326217 8.471399 4.247751 3.511161 7.281235 25 C 5.490070 7.670113 2.867024 4.833461 6.583573 26 C 4.052578 4.377409 4.430649 11.359820 4.677858 27 C 4.432764 4.465469 5.192093 11.536379 4.800252 28 C 5.526296 5.056430 6.541478 12.852867 5.662834 29 C 6.218780 5.539662 7.211680 13.937247 6.347823 30 C 5.954697 5.464537 6.689222 13.801454 6.255243 31 C 4.940240 4.905886 5.362568 12.578088 5.471465 32 H 2.099149 2.149025 6.299717 9.571866 1.081551 33 H 3.231344 2.146615 6.146486 12.253291 3.143435 34 H 3.187581 4.945554 1.946080 8.173043 4.307447 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842111 8.897586 3.348333 7.711058 8.143228 37 H 6.846128 9.068588 4.070293 5.634068 8.042574 38 H 8.040051 10.272259 5.833901 3.486968 9.063547 39 H 6.594123 8.614622 4.888422 3.493187 7.423869 40 H 5.084159 7.150334 2.517616 5.649187 6.152640 41 H 4.212675 4.502222 4.937284 10.732077 4.582509 42 H 7.168627 6.268569 8.285432 14.940516 7.177286 43 H 6.750383 6.149119 7.447539 14.710365 7.029465 44 H 3.252660 3.966345 4.092033 10.983494 4.115274 45 H 2.499608 4.181589 2.757106 9.226337 3.733250 46 H 5.616737 6.922447 2.988362 9.630079 6.632282 47 H 6.621223 7.907318 3.466597 10.528591 7.723575 48 H 6.082929 6.931981 4.178290 11.320453 6.979497 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965321 2.520202 1.502948 2.479452 17 C 7.199304 4.781300 4.814824 3.912039 4.671498 18 C 6.650004 4.379664 4.270399 3.668768 4.344783 19 C 10.340034 8.969277 8.934654 8.918501 9.256060 20 C 7.357552 5.361036 5.284903 4.931625 5.474769 21 C 8.350022 6.404390 6.529782 6.143828 6.764961 22 C 9.225819 7.485377 7.597305 7.341604 7.878999 23 C 9.222004 7.678034 7.633460 7.540950 7.927151 24 C 8.330972 6.832308 6.601565 6.595640 6.864907 25 C 7.356184 5.632203 5.345050 5.233726 5.555867 26 C 3.298952 2.513350 1.523503 2.534426 2.996707 27 C 3.692848 3.577504 2.531399 3.620878 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660628 29 C 4.694481 5.077069 4.349244 5.121834 5.100190 30 C 4.385026 4.390930 3.847890 4.419905 4.641345 31 C 3.694940 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613452 33 H 1.081274 2.862498 3.565366 4.867866 5.896552 34 H 4.319623 2.641009 1.922198 2.495930 3.092939 35 H 4.923268 2.742591 2.168247 1.093959 2.155181 36 H 8.120537 5.739802 5.874169 4.948421 5.670961 37 H 8.597255 6.555445 6.819585 6.309409 7.043494 38 H 10.066318 8.347861 8.559960 8.273910 8.859051 39 H 8.576101 7.290330 6.944122 7.072395 7.207132 40 H 6.800589 5.141319 4.625558 4.606927 4.781898 41 H 3.958456 3.814230 2.720999 3.861319 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065532 43 H 5.046042 5.072062 4.696866 5.094051 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725874 4.169096 46 H 6.037637 4.212890 2.775800 2.166054 1.092269 47 H 6.835516 4.711341 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824819 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800004 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544734 7.379528 28 C 6.126220 8.528821 7.910997 11.881651 8.759517 29 C 6.573415 8.982520 8.552613 12.926356 9.551940 30 C 5.866607 8.207752 7.960499 12.739925 9.094976 31 C 4.524246 6.845503 6.606869 11.496180 7.764935 32 H 6.725870 7.877736 6.987807 8.814017 7.070919 33 H 5.727961 7.630193 7.210909 11.262551 8.065111 34 H 2.456058 4.205522 3.190600 7.111634 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137726 6.282737 9.783468 6.917245 42 H 7.638275 10.049647 9.629615 13.945280 10.622947 43 H 6.510041 8.764529 8.659180 13.630705 9.868274 44 H 3.390476 5.145677 5.013292 9.889706 6.133423 45 H 2.544598 3.911644 3.527756 8.134150 4.477008 46 H 2.764362 4.799053 4.188163 8.566962 5.082366 47 H 2.690591 4.481888 4.391375 9.420233 5.574246 48 H 3.434104 5.704711 5.401272 10.236035 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038589 9.082112 9.040807 7.933343 6.720664 27 C 8.709879 9.620519 9.380325 8.159986 7.072490 28 C 10.092771 11.004221 10.740711 9.499056 8.435247 29 C 10.848340 11.859502 11.722823 10.536154 9.391065 30 C 10.325761 11.436390 11.462145 10.369950 9.136592 31 C 8.970653 10.104605 10.190681 9.150122 7.885585 32 H 7.840334 8.285842 8.018319 7.258238 6.753800 33 H 9.088059 10.046845 10.095855 9.184283 8.130662 34 H 5.124153 6.015094 5.859975 4.742203 3.554229 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282828 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061303 8.689755 7.417622 6.431415 42 H 11.926114 12.926453 12.761292 11.554261 10.430797 43 H 11.052174 12.215057 12.324293 11.278360 10.012408 44 H 7.098538 8.256929 8.569987 7.791054 6.554323 45 H 5.418162 6.521662 6.823487 6.103214 4.910208 46 H 6.438659 7.423642 7.301232 6.143041 4.914271 47 H 6.771798 7.924897 8.077500 7.111217 5.801498 48 H 7.828306 8.929708 8.929455 7.816206 6.535072 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654288 5.645090 6.483807 7.257113 7.265009 33 H 3.118536 3.594328 4.004609 4.031078 3.601438 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094464 36 H 7.295123 8.312987 9.599296 10.021855 9.202083 37 H 8.338109 9.150164 10.519368 11.160724 10.513819 38 H 10.060615 10.644250 12.029916 12.855611 12.386472 39 H 8.159306 8.201752 9.487589 10.617651 10.592969 40 H 5.900369 6.136346 7.477018 8.482195 8.319619 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907411 4.962246 4.031721 45 H 3.458956 4.487681 5.711454 6.130628 5.424678 46 H 3.320381 3.653674 4.738866 5.444913 5.226994 47 H 4.006636 4.726723 5.642016 5.964145 5.410571 48 H 2.663787 3.188631 3.929215 4.240287 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514535 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937926 4.899524 0.000000 35 H 2.823114 7.116705 4.801452 3.496261 0.000000 36 H 7.842282 8.677250 8.558986 5.246693 5.201356 37 H 9.136140 8.297823 9.273448 5.652401 6.812377 38 H 11.039069 9.039939 10.892912 7.038704 8.940023 39 H 9.449552 7.314004 9.450735 5.027446 8.081439 40 H 7.127325 6.394742 7.532596 2.767157 5.623243 41 H 3.368335 5.285884 4.134764 3.165038 4.518034 42 H 3.389608 8.044753 4.798041 6.928784 6.055451 43 H 2.134963 8.059001 4.132733 6.554556 4.565495 44 H 2.791909 5.150434 2.706495 3.631944 2.574909 45 H 4.098063 4.579261 3.799994 2.544910 3.017906 46 H 4.248065 7.374732 6.209550 2.666749 3.061480 47 H 4.429976 8.567317 6.828812 3.905821 2.517677 48 H 3.069206 7.874695 5.717749 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310182 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297329 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816689 10.106688 7.357377 5.450550 42 H 11.084966 12.244069 13.927726 11.594700 9.501907 43 H 9.709098 11.156527 13.133655 11.554044 9.237554 44 H 6.037510 7.109286 9.066266 8.305771 6.107579 45 H 4.817789 5.517063 7.341616 6.676311 4.594751 46 H 5.810678 6.875702 8.450142 6.369284 4.032608 47 H 5.372563 6.960253 8.855922 7.529299 5.142393 48 H 6.701212 8.108447 9.920197 8.081947 5.695494 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961571 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492824 6.401570 6.062549 4.763049 4.394181 47 H 4.895080 6.879768 5.990999 4.921320 4.816774 48 H 3.550837 5.138577 4.553027 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434765168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000013 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2790 398. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2370 2302. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000119 -0.000001204 -0.000000812 2 9 -0.000000105 -0.000000288 -0.000000219 3 9 0.000000988 0.000001388 0.000000627 4 8 0.000000274 0.000000399 0.000000194 5 7 -0.000000803 -0.000000020 0.000000651 6 7 -0.000000981 0.000000664 0.000000728 7 7 -0.000000818 0.000000754 0.000001305 8 7 0.000000119 -0.000000352 -0.000000469 9 7 -0.000000299 0.000000089 0.000000196 10 6 -0.000000848 0.000000874 0.000000907 11 6 -0.000000842 0.000000580 0.000000852 12 6 -0.000000382 0.000000019 0.000000126 13 6 0.000000028 -0.000000093 0.000000014 14 6 0.000000348 -0.000000268 -0.000000428 15 6 0.000000809 -0.000000233 -0.000000588 16 6 0.000000122 -0.000000611 -0.000000496 17 6 -0.000000329 -0.000001088 -0.000000739 18 6 -0.000000117 -0.000000688 -0.000000485 19 6 -0.000000111 0.000000010 0.000000077 20 6 -0.000000147 -0.000000520 -0.000000332 21 6 -0.000000470 -0.000000801 -0.000000342 22 6 -0.000000579 -0.000000594 -0.000000264 23 6 -0.000000152 -0.000000264 0.000000002 24 6 0.000000150 0.000000072 -0.000000008 25 6 0.000000152 -0.000000038 -0.000000194 26 6 0.000000302 0.000000310 0.000000059 27 6 0.000000565 0.000000737 0.000000333 28 6 0.000000815 0.000000967 0.000000300 29 6 0.000000671 0.000000738 0.000000300 30 6 0.000000377 0.000000318 0.000000085 31 6 0.000000264 0.000000087 -0.000000119 32 1 -0.000001192 0.000000972 0.000001298 33 1 -0.000000773 0.000000478 0.000000647 34 1 0.000000203 0.000000195 0.000000066 35 1 0.000000208 -0.000000574 -0.000000519 36 1 -0.000000388 -0.000001384 -0.000000939 37 1 -0.000000646 -0.000001137 -0.000000563 38 1 -0.000000709 -0.000000844 -0.000000306 39 1 0.000000350 0.000000417 0.000000160 40 1 0.000000388 0.000000129 -0.000000081 41 1 0.000000663 0.000000904 0.000000421 42 1 0.000000822 0.000000932 0.000000346 43 1 0.000000309 0.000000139 -0.000000038 44 1 -0.000000637 -0.000000293 0.000000076 45 1 -0.000000647 -0.000000305 0.000000076 46 1 0.000001062 0.000000012 -0.000000463 47 1 0.000001059 -0.000000503 -0.000000890 48 1 0.000001046 -0.000000083 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 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 0.000000205 RMS 0.000000043 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= -4.68D-11 DEPred=-1.20D-11 R= 3.89D+00 Trust test= 3.89D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.57435915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49263 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 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0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.808354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961297 7.972131 6.683885 2 9 0 -2.022715 10.800296 2.799959 3 9 0 2.363349 9.401659 -0.057882 4 8 0 1.083663 8.433642 4.451397 5 7 0 1.115813 11.188025 5.100699 6 7 0 2.092489 10.915190 5.989041 7 7 0 2.736845 12.567159 4.584383 8 7 0 -0.483746 7.382300 6.488686 9 7 0 3.757620 4.217066 11.984187 10 6 0 3.038582 11.766970 5.638122 11 6 0 1.518637 12.169504 4.271779 12 6 0 -0.113282 10.433299 5.104929 13 6 0 -0.057448 9.194438 4.170706 14 6 0 -1.348438 8.333698 4.370288 15 6 0 -1.349799 7.107175 3.450946 16 6 0 -1.467941 7.888971 5.800949 17 6 0 -2.181507 7.280188 8.044544 18 6 0 -0.860945 7.037298 7.767576 19 6 0 2.977503 4.699705 11.271014 20 6 0 0.126033 6.446917 8.681544 21 6 0 -0.110932 6.377366 10.061338 22 6 0 0.818093 5.803883 10.912872 23 6 0 2.015375 5.291677 10.394973 24 6 0 2.267404 5.364831 9.019368 25 6 0 1.329223 5.937630 8.175657 26 6 0 0.054292 9.652225 2.721911 27 6 0 1.172038 9.309948 1.960954 28 6 0 1.278440 9.746373 0.649442 29 6 0 0.303693 10.525240 0.045847 30 6 0 -0.815980 10.874534 0.793109 31 6 0 -0.919922 10.436972 2.102815 32 1 0 3.979988 11.816099 6.168305 33 1 0 0.898807 12.558089 3.475560 34 1 0 0.937432 8.020063 5.322183 35 1 0 -2.212724 8.960745 4.132447 36 1 0 -2.731553 7.071910 8.950872 37 1 0 -1.022466 6.791977 10.479759 38 1 0 0.628951 5.756660 11.979921 39 1 0 3.195463 4.970152 8.619783 40 1 0 1.519435 5.989383 7.109483 41 1 0 1.954070 8.706413 2.404507 42 1 0 0.422934 10.848259 -0.982152 43 1 0 -1.610939 11.481376 0.373716 44 1 0 -0.936739 11.089842 4.817263 45 1 0 -0.268735 10.108208 6.135429 46 1 0 -0.459647 6.501019 3.633315 47 1 0 -2.235867 6.493286 3.632629 48 1 0 -1.352912 7.413220 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895338 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643135 4.240033 4.786256 0.000000 5 N 5.428746 3.910767 5.599858 2.830062 0.000000 6 N 5.889410 5.207528 6.239345 3.088715 1.348142 7 N 7.615183 5.381392 5.631209 4.453836 2.190054 8 N 2.554263 5.259071 7.418983 2.777164 4.355301 9 N 9.345457 12.692566 13.184666 9.037283 10.146715 10 C 7.175861 5.882717 6.204442 4.042413 2.078711 11 C 6.595908 4.072119 5.207732 3.765385 1.346356 12 C 4.081867 3.015544 5.818299 2.420415 1.442326 13 C 4.030191 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000781 5.875933 2.435505 3.840992 15 C 3.714428 3.809953 5.600357 2.946550 5.045222 16 C 1.736837 4.217764 7.161907 2.937455 4.248517 17 C 1.714132 6.318389 9.529200 4.990240 5.899977 18 C 2.541609 6.339328 8.787723 4.090027 5.314917 19 C 8.186566 11.574894 12.281264 8.002256 9.145326 20 C 3.981020 7.626406 9.492821 4.770564 6.023307 21 C 4.698408 8.714634 10.847443 6.093174 7.018211 22 C 6.072019 9.942519 11.648573 6.981176 7.928366 23 C 6.761972 10.214465 11.237224 6.787203 7.975304 24 C 6.292202 9.307548 9.934871 5.628961 7.112786 25 C 4.977262 7.986184 8.992223 4.490044 6.088313 26 C 5.254877 2.374472 3.622399 2.352801 3.023929 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585368 4.078370 1.340210 4.026917 4.681719 29 C 7.825732 3.615655 2.348484 4.938827 5.162399 30 C 6.908515 2.342898 3.605784 4.790582 4.731325 31 C 5.588278 1.354314 4.064524 3.680152 3.700758 32 H 7.951312 6.957734 6.870841 4.772576 3.120538 33 H 6.798880 3.475854 4.959148 4.242345 2.136643 34 H 4.129966 4.780563 5.734732 0.975039 3.180702 35 H 2.836822 2.279381 6.220426 3.353466 4.120370 36 H 2.449981 7.227519 10.608647 6.054376 6.824109 37 H 4.422724 8.720461 11.371722 6.593330 7.268546 38 H 6.770981 10.804689 12.696568 8.003229 8.778409 39 H 7.117954 9.751426 9.779189 5.816434 7.441159 40 H 4.918271 7.366391 7.982915 3.637269 5.587845 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859642 4.504206 2.590779 5.982507 6.131607 43 H 7.345509 2.553446 4.506269 5.759951 5.464943 44 H 4.159716 2.309263 6.124344 3.357273 2.074355 45 H 3.480448 3.831552 6.766401 2.732968 2.038050 46 H 4.210511 4.649887 5.477951 2.605014 5.157841 47 H 3.467477 4.391937 6.575051 3.931240 5.952275 48 H 4.608105 3.475538 4.880065 3.343437 5.256162 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400902 6.393852 0.000000 9 N 9.142172 11.203711 7.629445 0.000000 10 C 1.320518 1.357098 5.688197 9.888914 0.000000 11 C 2.202635 1.319046 5.642830 11.302015 2.083065 12 C 2.424727 3.598270 3.370552 10.047369 3.463701 13 C 3.299933 4.399369 2.972979 10.018955 4.284465 14 C 4.596134 5.887068 2.477995 10.049376 5.713205 15 C 5.726452 6.913520 3.170742 10.356383 6.764268 16 C 4.676542 6.406692 1.303203 8.889421 5.947617 17 C 5.975397 8.007182 2.305106 7.757366 7.291873 18 C 5.188834 7.325037 1.377267 6.860369 6.489275 19 C 8.204556 10.327913 6.484383 1.161955 9.037668 20 C 5.575122 7.814118 2.460772 5.391485 6.785892 21 C 6.483094 8.741876 3.729976 4.830108 7.650628 22 C 7.210662 9.459032 4.874383 3.508065 8.265105 23 C 7.144374 9.338957 5.086786 2.591488 8.099630 24 C 6.326133 8.471304 4.247748 3.511162 7.281135 25 C 5.489988 7.670026 2.867019 4.833462 6.583479 26 C 4.052588 4.377412 4.430648 11.359813 4.677866 27 C 4.432778 4.465470 5.192091 11.536372 4.800262 28 C 5.526312 5.056435 6.541476 12.852860 5.662848 29 C 6.218795 5.539673 7.211679 13.937240 6.347839 30 C 5.954709 5.464550 6.689221 13.801447 6.255258 31 C 4.940250 4.905897 5.362568 12.578082 5.471476 32 H 2.099149 2.149025 6.299694 9.571794 1.081551 33 H 3.231344 2.146615 6.146476 12.253253 3.143435 34 H 3.187572 4.945536 1.946078 8.173037 4.307431 35 H 5.079533 6.140741 3.321553 10.945196 6.141512 36 H 6.842121 8.897604 3.348333 7.711064 8.143240 37 H 6.846194 9.068661 4.070303 5.634066 8.042644 38 H 8.040088 10.272298 5.833906 3.486966 9.063584 39 H 6.594000 8.614482 4.888416 3.493190 7.423722 40 H 5.084030 7.150200 2.517607 5.649188 6.152498 41 H 4.212688 4.502217 4.937281 10.732069 4.582515 42 H 7.168642 6.268582 8.285431 14.940509 7.177303 43 H 6.750394 6.149135 7.447539 14.710359 7.029480 44 H 3.252659 3.966348 4.092032 10.983482 4.115276 45 H 2.499605 4.181590 2.757098 9.226324 3.733250 46 H 5.616738 6.922438 2.988375 9.630101 6.632277 47 H 6.621222 7.907315 3.466603 10.528608 7.723572 48 H 6.082937 6.931984 4.178299 11.320471 6.979502 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965325 2.520204 1.502949 2.479451 17 C 7.199321 4.781318 4.814831 3.912039 4.671490 18 C 6.650003 4.379670 4.270402 3.668769 4.344785 19 C 10.339994 8.969262 8.934647 8.918503 9.256074 20 C 7.357539 5.361034 5.284902 4.931626 5.474776 21 C 8.350050 6.404419 6.529800 6.143835 6.764960 22 C 9.225834 7.485396 7.597318 7.341610 7.879002 23 C 9.221971 7.678022 7.633455 7.540952 7.927164 24 C 8.330896 6.832267 6.601541 6.595637 6.864929 25 C 7.356112 5.632161 5.345024 5.233722 5.555888 26 C 3.298953 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620878 3.664962 28 C 4.364697 4.718063 3.806380 4.768735 4.660625 29 C 4.694486 5.077070 4.349244 5.121834 5.100187 30 C 4.385035 4.390930 3.847891 4.419906 4.641342 31 C 3.694948 3.108596 2.562016 3.122310 3.617983 32 H 3.127292 4.449468 5.211948 6.614538 7.613451 33 H 1.081274 2.862499 3.565361 4.867867 5.896549 34 H 4.319608 2.641006 1.922197 2.495932 3.092946 35 H 4.923271 2.742589 2.168246 1.093959 2.155181 36 H 8.120559 5.739822 5.874176 4.948420 5.670950 37 H 8.597326 6.555505 6.819621 6.309422 7.043487 38 H 10.066358 8.347897 8.559982 8.273917 8.859049 39 H 8.575987 7.290265 6.944084 7.072389 7.207159 40 H 6.800475 5.141245 4.625510 4.606919 4.781930 41 H 3.958447 3.814231 2.720998 3.861317 3.816824 42 H 5.527210 6.124727 5.433032 6.173280 6.065530 43 H 5.046054 5.072062 4.696866 5.094052 5.354547 44 H 2.737169 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725870 4.169094 46 H 6.037629 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862120 4.238383 2.824822 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405041 3.772714 2.451637 2.423069 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940818 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484480 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303387 6.767302 27 C 4.871779 7.237144 6.558568 10.544727 7.379526 28 C 6.126220 8.528824 7.910998 11.881644 8.759515 29 C 6.573417 8.982524 8.552615 12.926349 9.551940 30 C 5.866610 8.207759 7.960502 12.739919 9.094976 31 C 4.524249 6.845511 6.606873 11.496174 7.764936 32 H 6.725862 7.877739 6.987792 8.813948 7.070888 33 H 5.727966 7.630215 7.210912 11.262517 8.065102 34 H 2.456058 4.205525 3.190601 7.111628 3.797165 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603313 2.937508 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029577 2.682802 4.594298 2.149950 41 H 4.890214 7.137726 6.282736 9.783459 6.917242 42 H 7.638276 10.049651 9.629616 13.945272 10.622946 43 H 6.510044 8.764538 8.659185 13.630699 9.868275 44 H 3.390485 5.145702 5.013303 9.889694 6.133426 45 H 2.544599 3.911663 3.527761 8.134138 4.477007 46 H 2.764363 4.799047 4.188168 8.566982 5.082378 47 H 2.690587 4.481871 4.391372 9.420248 5.574250 48 H 3.434103 5.704703 5.401275 10.236051 6.523410 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038606 9.082124 9.040802 7.933321 6.720641 27 C 8.709895 9.620531 9.380319 8.159962 7.072466 28 C 10.092786 11.004233 10.740705 9.499033 8.435225 29 C 10.848356 11.859514 11.722818 10.536132 9.391044 30 C 10.325778 11.436403 11.462140 10.369929 9.136572 31 C 8.970671 10.104618 10.190677 9.150102 7.885565 32 H 7.840354 8.285846 8.018261 7.258124 6.753696 33 H 9.088090 10.046862 10.095828 9.184216 8.130599 34 H 5.124169 6.015106 5.859970 4.742178 3.554200 35 H 6.800229 8.070055 8.399887 7.542157 6.167022 36 H 2.929707 4.249392 5.271431 5.282839 4.286893 37 H 1.085299 2.133442 3.389185 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265334 9.061314 8.689748 7.417597 6.431389 42 H 11.926129 12.926464 12.761287 11.554240 10.430777 43 H 11.052192 12.215070 12.324289 11.278340 10.012390 44 H 7.098571 8.256952 8.569979 7.791019 6.554288 45 H 5.418195 6.521684 6.823477 6.103173 4.910165 46 H 6.438662 7.423649 7.301250 6.143069 4.914299 47 H 6.771785 7.924890 8.077513 7.111246 5.801528 48 H 7.828308 8.929713 8.929469 7.816226 6.535091 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654297 5.645102 6.483824 7.257132 7.265025 33 H 3.118531 3.594315 4.004598 4.031075 3.601443 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047801 4.094467 36 H 7.295129 8.312989 9.599298 10.021860 9.202090 37 H 8.338144 9.150195 10.519399 11.160756 10.513853 38 H 10.060637 10.644271 12.029937 12.855632 12.386494 39 H 8.159268 8.201712 9.487550 10.617614 10.592934 40 H 5.900326 6.136301 7.476977 8.482157 8.319583 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320375 3.653665 4.738857 5.444903 5.226986 47 H 4.006636 4.726722 5.642015 5.964146 5.410573 48 H 2.663788 3.188634 3.929216 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514547 0.000000 33 H 3.113092 4.158738 0.000000 34 H 4.433458 4.937911 4.899509 0.000000 35 H 2.823116 7.116702 4.801459 3.496261 0.000000 36 H 7.842291 8.677257 8.559013 5.246697 5.201355 37 H 9.136175 8.297891 9.273519 5.652432 6.812389 38 H 11.039092 9.039974 10.892953 7.038723 8.940029 39 H 9.449518 7.313838 9.450632 5.027407 8.081429 40 H 7.127288 6.394588 7.532495 2.767098 5.623233 41 H 3.368335 5.285894 4.134748 3.165038 4.518034 42 H 3.389608 8.044774 4.798038 6.928784 6.055454 43 H 2.134963 8.059018 4.132743 6.554556 4.565499 44 H 2.791908 5.150434 2.706501 3.631943 2.574911 45 H 4.098062 4.579260 3.799997 2.544909 3.017897 46 H 4.248059 7.374728 6.209539 2.666758 3.061480 47 H 4.429978 8.567313 6.828813 3.905825 2.517679 48 H 3.069203 7.874702 5.717748 3.760579 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310159 0.000000 38 H 4.711477 2.459583 0.000000 39 H 6.297343 4.956761 4.300709 0.000000 40 H 4.757466 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816719 10.106708 7.357334 5.450501 42 H 11.084970 12.244101 13.927748 11.594663 9.501871 43 H 9.709107 11.156562 13.133677 11.554010 9.237520 44 H 6.037537 7.109350 9.066305 8.305713 6.107516 45 H 4.817810 5.517128 7.341655 6.676249 4.594677 46 H 5.810670 6.875698 8.450145 6.369321 4.032652 47 H 5.372543 6.960226 8.855906 7.529341 5.142443 48 H 6.701202 8.108443 9.920199 8.081973 5.695522 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492815 6.401560 6.062541 4.763050 4.394182 47 H 4.895078 6.879769 5.991001 4.921323 4.816770 48 H 3.550842 5.138576 4.553023 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436235547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000016 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3253 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3294 3011. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000117 -0.000001099 -0.000000891 2 9 -0.000000001 -0.000000382 -0.000000244 3 9 0.000001083 0.000001370 0.000000559 4 8 0.000000240 0.000000307 0.000000122 5 7 -0.000000595 0.000000633 0.000000487 6 7 -0.000000656 0.000000170 0.000000731 7 7 -0.000001198 0.000000938 0.000000971 8 7 0.000000087 -0.000000431 -0.000000214 9 7 -0.000000196 0.000000142 0.000000176 10 6 -0.000001214 0.000000697 0.000001285 11 6 -0.000000756 0.000000440 0.000000698 12 6 -0.000000615 -0.000000215 0.000000217 13 6 0.000000221 0.000000287 -0.000000007 14 6 0.000000254 -0.000000472 -0.000000407 15 6 0.000001009 -0.000000189 -0.000000588 16 6 0.000000099 -0.000000547 -0.000000530 17 6 -0.000000180 -0.000001133 -0.000000785 18 6 -0.000000076 -0.000000652 -0.000000550 19 6 -0.000000338 -0.000000100 0.000000107 20 6 -0.000000126 -0.000000519 -0.000000283 21 6 -0.000000406 -0.000000752 -0.000000468 22 6 -0.000000305 -0.000000673 -0.000000293 23 6 -0.000000271 -0.000000088 -0.000000121 24 6 0.000000066 0.000000084 0.000000043 25 6 0.000000142 -0.000000160 -0.000000080 26 6 0.000000296 0.000000298 0.000000150 27 6 0.000000624 0.000000743 0.000000256 28 6 0.000000695 0.000000940 0.000000524 29 6 0.000000667 0.000000777 0.000000237 30 6 0.000000422 0.000000305 0.000000020 31 6 0.000000161 0.000000110 0.000000098 32 1 -0.000001103 0.000001007 0.000001333 33 1 -0.000000706 0.000000409 0.000000740 34 1 0.000000161 0.000000209 0.000000076 35 1 0.000000137 -0.000000573 -0.000000561 36 1 -0.000000362 -0.000001443 -0.000000900 37 1 -0.000000679 -0.000001074 -0.000000569 38 1 -0.000000696 -0.000000815 -0.000000342 39 1 0.000000288 0.000000403 0.000000184 40 1 0.000000342 0.000000126 -0.000000090 41 1 0.000000660 0.000000920 0.000000386 42 1 0.000000809 0.000000929 0.000000351 43 1 0.000000309 0.000000130 -0.000000040 44 1 -0.000000594 -0.000000279 0.000000029 45 1 -0.000000619 -0.000000229 0.000000100 46 1 0.000000989 0.000000028 -0.000000483 47 1 0.000000998 -0.000000516 -0.000000884 48 1 0.000001051 -0.000000061 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 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 0.000000208 RMS 0.000000048 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= 5.59D-11 DEPred=-1.81D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.24975016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 -0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85452 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92632 A23 1.86941 -0.00000 0.00000 0.00000 0.00000 1.86941 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 0.00000 0.00000 -0.00000 -0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 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2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 -0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11005 0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97791 D8 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D9 3.10636 0.00000 0.00000 0.00000 0.00000 3.10637 D10 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D11 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D12 -3.10340 -0.00000 0.00000 -0.00000 -0.00000 -3.10340 D13 0.04572 -0.00000 0.00000 -0.00000 -0.00000 0.04572 D14 -1.58682 0.00000 0.00000 0.00001 0.00001 -1.58682 D15 2.55025 0.00000 0.00000 0.00001 0.00001 2.55026 D16 0.50798 0.00000 0.00000 0.00001 0.00001 0.50799 D17 1.50694 -0.00000 0.00000 0.00001 0.00001 1.50695 D18 -0.63916 0.00000 0.00000 0.00001 0.00001 -0.63915 D19 -2.68144 0.00000 0.00000 0.00001 0.00001 -2.68143 D20 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D21 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13296 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00441 0.00000 0.00000 0.00000 0.00000 0.00441 D25 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D26 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D27 -3.12470 -0.00000 0.00000 -0.00001 -0.00001 -3.12471 D28 0.01282 -0.00000 0.00000 0.00000 0.00000 0.01283 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D30 0.89635 0.00000 0.00000 0.00001 0.00001 0.89636 D31 3.01551 0.00000 0.00000 0.00001 0.00001 3.01551 D32 -1.15456 0.00000 0.00000 0.00001 0.00001 -1.15455 D33 3.02986 0.00000 0.00000 0.00001 0.00001 3.02986 D34 -1.13417 -0.00000 0.00000 0.00001 0.00001 -1.13416 D35 0.97895 -0.00000 0.00000 0.00001 0.00001 0.97896 D36 -1.16443 0.00000 0.00000 0.00001 0.00001 -1.16442 D37 0.95473 0.00000 0.00000 0.00001 0.00001 0.95474 D38 3.06785 0.00000 0.00000 0.00001 0.00001 3.06786 D39 -1.04156 -0.00000 0.00000 0.00000 0.00000 -1.04155 D40 1.08681 0.00000 0.00000 0.00000 0.00000 1.08682 D41 -3.13242 -0.00000 0.00000 0.00000 0.00000 -3.13241 D42 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D43 -1.02862 0.00000 0.00000 0.00000 0.00000 -1.02862 D44 1.03533 -0.00000 0.00000 0.00000 0.00000 1.03534 D45 1.02089 -0.00000 0.00000 0.00000 0.00000 1.02089 D46 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D47 -1.06997 0.00000 0.00000 0.00000 0.00000 -1.06996 D48 -0.02019 -0.00000 0.00000 -0.00000 -0.00000 -0.02020 D49 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D50 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 D51 -1.06029 0.00000 0.00000 -0.00000 -0.00000 -1.06029 D52 -2.11725 -0.00000 0.00000 -0.00000 -0.00000 -2.11725 D53 1.04342 -0.00000 0.00000 -0.00000 -0.00000 1.04342 D54 1.00218 -0.00000 0.00000 0.00001 0.00001 1.00219 D55 3.09864 0.00000 0.00000 0.00001 0.00001 3.09864 D56 -1.09101 -0.00000 0.00000 0.00000 0.00000 -1.09100 D57 -1.13589 0.00000 0.00000 0.00001 0.00001 -1.13588 D58 0.96057 0.00000 0.00000 0.00001 0.00001 0.96057 D59 3.05411 0.00000 0.00000 0.00001 0.00001 3.05411 D60 3.08133 -0.00000 0.00000 0.00001 0.00001 3.08133 D61 -1.10540 -0.00000 0.00000 0.00001 0.00001 -1.10540 D62 0.98814 -0.00000 0.00000 0.00001 0.00001 0.98814 D63 2.35880 -0.00000 0.00000 -0.00002 -0.00002 2.35878 D64 -0.80880 -0.00000 0.00000 -0.00002 -0.00002 -0.80881 D65 -1.77702 -0.00000 0.00000 -0.00002 -0.00002 -1.77705 D66 1.33857 -0.00000 0.00000 -0.00002 -0.00002 1.33855 D67 0.29799 -0.00000 0.00000 -0.00002 -0.00002 0.29796 D68 -2.86961 -0.00000 0.00000 -0.00002 -0.00002 -2.86963 D69 -0.01263 0.00000 0.00000 -0.00000 -0.00000 -0.01263 D70 -3.13739 0.00000 0.00000 0.00000 0.00000 -3.13739 D71 3.10206 -0.00000 0.00000 -0.00001 -0.00001 3.10205 D72 -0.02270 -0.00000 0.00000 -0.00000 -0.00000 -0.02270 D73 2.87208 -0.00000 0.00000 -0.00004 -0.00004 2.87204 D74 -0.27219 -0.00000 0.00000 -0.00004 -0.00004 -0.27223 D75 -0.28720 -0.00000 0.00000 -0.00004 -0.00004 -0.28725 D76 2.85171 -0.00000 0.00000 -0.00005 -0.00005 2.85167 D77 3.12732 -0.00000 0.00000 -0.00000 -0.00000 3.12732 D78 -0.03457 -0.00000 0.00000 -0.00000 -0.00000 -0.03457 D79 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D80 3.10967 -0.00000 0.00000 -0.00000 -0.00000 3.10967 D81 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D82 0.00395 0.00000 0.00000 0.00000 0.00000 0.00395 D83 0.00858 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13620 D105 -0.01480 -0.00000 0.00000 0.00000 0.00000 -0.01480 D106 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D111 0.00521 0.00000 0.00000 -0.00000 -0.00000 0.00521 D112 -3.13633 0.00000 0.00000 -0.00000 -0.00000 -3.13633 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.971159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961285 7.972150 6.683890 2 9 0 -2.022718 10.800280 2.799957 3 9 0 2.363365 9.401680 -0.057873 4 8 0 1.083671 8.433649 4.451401 5 7 0 1.115798 11.188039 5.100696 6 7 0 2.092483 10.915209 5.989030 7 7 0 2.736806 12.567199 4.584380 8 7 0 -0.483741 7.382289 6.488683 9 7 0 3.757603 4.217026 11.984183 10 6 0 3.038561 11.767007 5.638113 11 6 0 1.518603 12.169527 4.271780 12 6 0 -0.113289 10.433298 5.104930 13 6 0 -0.057443 9.194437 4.170708 14 6 0 -1.348429 8.333688 4.370285 15 6 0 -1.349774 7.107163 3.450946 16 6 0 -1.467934 7.888966 5.800947 17 6 0 -2.181496 7.280207 8.044550 18 6 0 -0.860939 7.037301 7.767577 19 6 0 2.977488 4.699671 11.271012 20 6 0 0.126035 6.446912 8.681544 21 6 0 -0.110903 6.377419 10.061345 22 6 0 0.818117 5.803927 10.912879 23 6 0 2.015366 5.291654 10.394971 24 6 0 2.267369 5.364751 9.019359 25 6 0 1.329194 5.937560 8.175648 26 6 0 0.054298 9.652226 2.721913 27 6 0 1.172049 9.309959 1.960959 28 6 0 1.278451 9.746385 0.649448 29 6 0 0.303699 10.525245 0.045850 30 6 0 -0.815979 10.874529 0.793109 31 6 0 -0.919921 10.436965 2.102815 32 1 0 3.979970 11.816146 6.168290 33 1 0 0.898763 12.558108 3.475566 34 1 0 0.937440 8.020064 5.322185 35 1 0 -2.212718 8.960728 4.132438 36 1 0 -2.731540 7.071936 8.950881 37 1 0 -1.022411 6.792085 10.479770 38 1 0 0.628996 5.756748 11.979933 39 1 0 3.195403 4.970019 8.619768 40 1 0 1.519385 5.989270 7.109468 41 1 0 1.954084 8.706430 2.404514 42 1 0 0.422941 10.848264 -0.982148 43 1 0 -1.610942 11.481364 0.373715 44 1 0 -0.936753 11.089832 4.817265 45 1 0 -0.268735 10.108206 6.135432 46 1 0 -0.459622 6.501012 3.633325 47 1 0 -2.235842 6.493271 3.632623 48 1 0 -1.352879 7.413207 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895321 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643130 4.240032 4.786257 0.000000 5 N 5.428724 3.910760 5.599852 2.830067 0.000000 6 N 5.889397 5.207522 6.239326 3.088713 1.348142 7 N 7.615160 5.381379 5.631206 4.453850 2.190053 8 N 2.554264 5.259070 7.418986 2.777167 4.355314 9 N 9.345454 12.692571 13.184675 9.037290 10.146750 10 C 7.175844 5.882707 6.204427 4.042420 2.078711 11 C 6.595881 4.072107 5.207735 3.765398 1.346356 12 C 4.081843 3.015543 5.818298 2.420415 1.442326 13 C 4.030182 2.884440 4.876900 1.399904 2.493155 14 C 2.843375 3.000779 5.875934 2.435505 3.840993 15 C 3.714443 3.809955 5.600359 2.946546 5.045222 16 C 1.736837 4.217758 7.161908 2.937455 4.248517 17 C 1.714133 6.318377 9.529201 4.990237 5.899964 18 C 2.541608 6.339321 8.787724 4.090026 5.314919 19 C 8.186564 11.574898 12.281273 8.002263 9.145359 20 C 3.981020 7.626403 9.492824 4.770565 6.023320 21 C 4.698409 8.714614 10.847429 6.093156 7.018183 22 C 6.072019 9.942505 11.648563 6.981164 7.928351 23 C 6.761970 10.214467 11.237231 6.787209 7.975332 24 C 6.292199 9.307566 9.934896 5.628988 7.112855 25 C 4.977259 7.986202 8.992247 4.490073 6.088382 26 C 5.254869 2.374472 3.622399 2.352801 3.023923 27 C 6.417184 3.623743 2.345918 2.641596 3.659002 28 C 7.585364 4.078370 1.340210 4.026917 4.681712 29 C 7.825725 3.615655 2.348484 4.938827 5.162390 30 C 6.908505 2.342898 3.605784 4.790581 4.731317 31 C 5.588267 1.354314 4.064524 3.680152 3.700750 32 H 7.951300 6.957724 6.870820 4.772582 3.120538 33 H 6.798847 3.475839 4.959162 4.242359 2.136643 34 H 4.129962 4.780562 5.734732 0.975039 3.180713 35 H 2.836820 2.279377 6.220424 3.353466 4.120371 36 H 2.449983 7.227506 10.608648 6.054371 6.824092 37 H 4.422725 8.720423 11.371693 6.593296 7.268479 38 H 6.770982 10.804665 12.696549 8.003207 8.778371 39 H 7.117950 9.751458 9.779231 5.816478 7.441262 40 H 4.918265 7.366424 7.982958 3.637327 5.587955 41 H 6.558435 4.511712 2.591184 2.240932 3.759057 42 H 8.859636 4.504206 2.590779 5.982507 6.131598 43 H 7.345497 2.553446 4.506269 5.759951 5.464934 44 H 4.159682 2.309263 6.124346 3.357273 2.074354 45 H 3.480426 3.831555 6.766399 2.732966 2.038050 46 H 4.210524 4.649890 5.477962 2.605012 5.157843 47 H 3.467503 4.391934 6.575052 3.931238 5.952275 48 H 4.608121 3.475543 4.880062 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400921 6.393871 0.000000 9 N 9.142218 11.203772 7.629444 0.000000 10 C 1.320517 1.357098 5.688219 9.888976 0.000000 11 C 2.202635 1.319045 5.642844 11.302060 2.083065 12 C 2.424727 3.598270 3.370558 10.047385 3.463700 13 C 3.299930 4.399372 2.972982 10.018962 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913523 3.170734 10.356366 6.764269 16 C 4.676547 6.406695 1.303203 8.889420 5.947622 17 C 5.975391 8.007169 2.305106 7.757363 7.291866 18 C 5.188844 7.325045 1.377267 6.860368 6.489286 19 C 8.204601 10.327970 6.484382 1.161955 9.037728 20 C 5.575144 7.814140 2.460772 5.391484 6.785919 21 C 6.483070 8.741851 3.729971 4.830108 7.650605 22 C 7.210652 9.459023 4.874379 3.508066 8.265099 23 C 7.144413 9.339004 5.086785 2.591488 8.099681 24 C 6.326220 8.471403 4.247751 3.511161 7.281239 25 C 5.490073 7.670117 2.867024 4.833461 6.583576 26 C 4.052577 4.377408 4.430649 11.359820 4.677857 27 C 4.432762 4.465469 5.192093 11.536380 4.800251 28 C 5.526295 5.056429 6.541478 12.852868 5.662833 29 C 6.218779 5.539661 7.211680 13.937247 6.347822 30 C 5.954696 5.464535 6.689221 13.801454 6.255242 31 C 4.940239 4.905885 5.362568 12.578088 5.471464 32 H 2.099149 2.149025 6.299719 9.571870 1.081551 33 H 3.231344 2.146615 6.146486 12.253293 3.143435 34 H 3.187581 4.945555 1.946080 8.173043 4.307448 35 H 5.079536 6.140739 3.321554 10.945197 6.141514 36 H 6.842113 8.897587 3.348333 7.711058 8.143230 37 H 6.846128 9.068588 4.070293 5.634068 8.042574 38 H 8.040052 10.272259 5.833901 3.486968 9.063548 39 H 6.594126 8.614627 4.888422 3.493187 7.423874 40 H 5.084162 7.150338 2.517616 5.649187 6.152644 41 H 4.212674 4.502223 4.937285 10.732077 4.582509 42 H 7.168625 6.268568 8.285432 14.940517 7.177285 43 H 6.750382 6.149118 7.447539 14.710365 7.029463 44 H 3.252660 3.966345 4.092032 10.983494 4.115274 45 H 2.499608 4.181589 2.757106 9.226337 3.733250 46 H 5.616737 6.922448 2.988362 9.630079 6.632282 47 H 6.621223 7.907318 3.466597 10.528591 7.723575 48 H 6.082927 6.931981 4.178290 11.320452 6.979496 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368278 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438838 2.965320 2.520202 1.502948 2.479452 17 C 7.199304 4.781300 4.814824 3.912039 4.671499 18 C 6.650005 4.379664 4.270399 3.668768 4.344783 19 C 10.340036 8.969277 8.934654 8.918501 9.256060 20 C 7.357553 5.361036 5.284903 4.931625 5.474769 21 C 8.350022 6.404389 6.529782 6.143828 6.764961 22 C 9.225820 7.485376 7.597305 7.341604 7.878998 23 C 9.222006 7.678034 7.633460 7.540950 7.927151 24 C 8.330974 6.832309 6.601565 6.595640 6.864907 25 C 7.356187 5.632204 5.345050 5.233726 5.555867 26 C 3.298952 2.513350 1.523503 2.534425 2.996707 27 C 3.692848 3.577504 2.531400 3.620878 3.664964 28 C 4.364697 4.718062 3.806380 4.768735 4.660628 29 C 4.694480 5.077069 4.349244 5.121834 5.100190 30 C 4.385025 4.390929 3.847890 4.419905 4.641345 31 C 3.694939 3.108595 2.562015 3.122309 3.617985 32 H 3.127292 4.449468 5.211947 6.614542 7.613452 33 H 1.081274 2.862498 3.565366 4.867865 5.896552 34 H 4.319624 2.641009 1.922198 2.495930 3.092939 35 H 4.923268 2.742592 2.168247 1.093959 2.155181 36 H 8.120538 5.739802 5.874169 4.948421 5.670961 37 H 8.597255 6.555444 6.819584 6.309409 7.043494 38 H 10.066319 8.347860 8.559960 8.273910 8.859051 39 H 8.576105 7.290331 6.944123 7.072395 7.207131 40 H 6.800592 5.141320 4.625559 4.606927 4.781897 41 H 3.958456 3.814230 2.720999 3.861319 3.816825 42 H 5.527203 6.124726 5.433032 6.173280 6.065532 43 H 5.046041 5.072062 4.696866 5.094050 5.354549 44 H 2.737165 1.091734 2.187177 2.822339 4.230728 45 H 3.304061 1.091687 2.177098 2.725875 4.169096 46 H 6.037638 4.212890 2.775801 2.166054 1.092269 47 H 6.835515 4.711341 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736600 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975388 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205043 4.268913 1.429535 2.800004 24 C 5.539163 4.940812 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241451 5.756232 10.303394 6.767302 27 C 4.871779 7.237142 6.558568 10.544735 7.379528 28 C 6.126220 8.528821 7.910997 11.881652 8.759517 29 C 6.573415 8.982520 8.552613 12.926357 9.551940 30 C 5.866606 8.207751 7.960499 12.739926 9.094976 31 C 4.524245 6.845502 6.606869 11.496180 7.764935 32 H 6.725871 7.877738 6.987809 8.814021 7.070921 33 H 5.727961 7.630193 7.210910 11.262553 8.065112 34 H 2.456058 4.205522 3.190600 7.111634 3.797167 35 H 2.118325 4.257904 4.329101 9.800718 5.699422 36 H 3.490891 1.080445 2.213720 6.603306 2.937505 37 H 4.826285 2.740810 2.728039 4.582952 2.161410 38 H 6.864644 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029568 2.682800 4.594298 2.149949 41 H 4.890216 7.137727 6.282738 9.783468 6.917246 42 H 7.638274 10.049647 9.629615 13.945280 10.622947 43 H 6.510040 8.764529 8.659180 13.630705 9.868274 44 H 3.390475 5.145677 5.013291 9.889706 6.133423 45 H 2.544598 3.911645 3.527756 8.134150 4.477008 46 H 2.764362 4.799052 4.188162 8.566961 5.082366 47 H 2.690591 4.481888 4.391375 9.420233 5.574246 48 H 3.434104 5.704711 5.401272 10.236034 6.523402 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411103 1.385688 0.000000 26 C 8.038589 9.082111 9.040807 7.933344 6.720664 27 C 8.709879 9.620519 9.380326 8.159987 7.072491 28 C 10.092771 11.004222 10.740712 9.499057 8.435248 29 C 10.848340 11.859502 11.722823 10.536154 9.391065 30 C 10.325760 11.436390 11.462145 10.369950 9.136592 31 C 8.970653 10.104605 10.190681 9.150123 7.885586 32 H 7.840336 8.285845 8.018323 7.258243 6.753804 33 H 9.088059 10.046845 10.095857 9.184286 8.130664 34 H 5.124152 6.015094 5.859975 4.742203 3.554229 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929714 4.249394 5.271425 5.282827 4.286882 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061304 8.689756 7.417623 6.431417 42 H 11.926113 12.926453 12.761292 11.554262 10.430798 43 H 11.052174 12.215056 12.324293 11.278360 10.012409 44 H 7.098537 8.256928 8.569987 7.791055 6.554324 45 H 5.418162 6.521662 6.823487 6.103214 4.910209 46 H 6.438659 7.423642 7.301231 6.143040 4.914270 47 H 6.771799 7.924897 8.077500 7.111216 5.801498 48 H 7.828306 8.929707 8.929455 7.816205 6.535071 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654287 5.645089 6.483805 7.257111 7.265008 33 H 3.118536 3.594328 4.004609 4.031078 3.601437 34 H 3.194575 3.607868 4.993089 5.875140 5.633381 35 H 2.758099 4.036574 4.993669 5.047798 4.094463 36 H 7.295123 8.312987 9.599296 10.021855 9.202082 37 H 8.338109 9.150163 10.519367 11.160723 10.513818 38 H 10.060614 10.644250 12.029916 12.855610 12.386471 39 H 8.159307 8.201754 9.487590 10.617652 10.592969 40 H 5.900370 6.136347 7.477019 8.482196 8.319619 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727525 3.971584 4.907410 4.962246 4.031721 45 H 3.458956 4.487681 5.711454 6.130628 5.424678 46 H 3.320382 3.653675 4.738867 5.444913 5.226994 47 H 4.006636 4.726723 5.642015 5.964144 5.410570 48 H 2.663786 3.188630 3.929214 4.240286 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.514534 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937927 4.899525 0.000000 35 H 2.823113 7.116705 4.801452 3.496261 0.000000 36 H 7.842282 8.677252 8.558986 5.246693 5.201356 37 H 9.136139 8.297823 9.273446 5.652401 6.812377 38 H 11.039069 9.039941 10.892912 7.038704 8.940023 39 H 9.449553 7.314010 9.450738 5.027447 8.081439 40 H 7.127326 6.394746 7.532599 2.767158 5.623243 41 H 3.368335 5.285883 4.134765 3.165039 4.518034 42 H 3.389609 8.044751 4.798040 6.928784 6.055450 43 H 2.134963 8.058999 4.132732 6.554556 4.565494 44 H 2.791909 5.150434 2.706494 3.631944 2.574909 45 H 4.098063 4.579261 3.799994 2.544910 3.017906 46 H 4.248066 7.374733 6.209550 2.666749 3.061480 47 H 4.429976 8.567318 6.828811 3.905821 2.517676 48 H 3.069206 7.874694 5.717748 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310182 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297328 4.956762 4.300709 0.000000 40 H 4.757450 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816689 10.106688 7.357378 5.450552 42 H 11.084966 12.244068 13.927726 11.594701 9.501909 43 H 9.709097 11.156526 13.133654 11.554045 9.237554 44 H 6.037509 7.109285 9.066265 8.305772 6.107580 45 H 4.817789 5.517061 7.341615 6.676312 4.594753 46 H 5.810677 6.875702 8.450142 6.369283 4.032607 47 H 5.372563 6.960254 8.855923 7.529299 5.142392 48 H 6.701213 8.108446 9.920197 8.081946 5.695493 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961570 4.511427 0.000000 45 H 4.563513 7.189301 6.073258 1.774091 0.000000 46 H 3.492824 6.401571 6.062549 4.763049 4.394181 47 H 4.895080 6.879768 5.990998 4.921319 4.816775 48 H 3.550836 5.138577 4.553027 4.418676 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312747 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434866622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000016 0.000013 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1102 310. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000130 -0.000001219 -0.000000809 2 9 -0.000000124 -0.000000268 -0.000000225 3 9 0.000000977 0.000001391 0.000000637 4 8 0.000000277 0.000000415 0.000000195 5 7 -0.000000780 -0.000000163 0.000000614 6 7 -0.000001064 0.000000798 0.000000758 7 7 -0.000000727 0.000000699 0.000001270 8 7 0.000000111 -0.000000343 -0.000000493 9 7 -0.000000301 0.000000074 0.000000211 10 6 -0.000000804 0.000000869 0.000000889 11 6 -0.000000927 0.000000661 0.000000966 12 6 -0.000000337 0.000000047 0.000000106 13 6 -0.000000018 -0.000000150 0.000000021 14 6 0.000000359 -0.000000236 -0.000000434 15 6 0.000000780 -0.000000249 -0.000000589 16 6 0.000000133 -0.000000626 -0.000000486 17 6 -0.000000321 -0.000001083 -0.000000736 18 6 -0.000000111 -0.000000701 -0.000000470 19 6 -0.000000102 0.000000038 0.000000052 20 6 -0.000000145 -0.000000518 -0.000000361 21 6 -0.000000480 -0.000000803 -0.000000344 22 6 -0.000000617 -0.000000579 -0.000000253 23 6 -0.000000116 -0.000000297 0.000000019 24 6 0.000000153 0.000000071 -0.000000023 25 6 0.000000140 -0.000000016 -0.000000198 26 6 0.000000316 0.000000302 0.000000045 27 6 0.000000546 0.000000738 0.000000358 28 6 0.000000833 0.000000970 0.000000269 29 6 0.000000672 0.000000730 0.000000309 30 6 0.000000365 0.000000321 0.000000097 31 6 0.000000284 0.000000080 -0.000000151 32 1 -0.000001194 0.000000968 0.000001292 33 1 -0.000000778 0.000000492 0.000000640 34 1 0.000000211 0.000000196 0.000000058 35 1 0.000000220 -0.000000578 -0.000000509 36 1 -0.000000397 -0.000001371 -0.000000943 37 1 -0.000000640 -0.000001146 -0.000000559 38 1 -0.000000712 -0.000000845 -0.000000297 39 1 0.000000354 0.000000419 0.000000158 40 1 0.000000393 0.000000124 -0.000000067 41 1 0.000000663 0.000000902 0.000000426 42 1 0.000000823 0.000000933 0.000000345 43 1 0.000000309 0.000000141 -0.000000040 44 1 -0.000000632 -0.000000298 0.000000090 45 1 -0.000000647 -0.000000313 0.000000060 46 1 0.000001070 0.000000011 -0.000000460 47 1 0.000001068 -0.000000504 -0.000000892 48 1 0.000001044 -0.000000087 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000055 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= -3.46D-11 DEPred=-1.97D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.91245460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 -0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91143 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A32 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 -0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 0.00000 0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 -0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09732 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A59 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0.00000 0.00000 0.00174 D121 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.628797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961299 7.972127 6.683884 2 9 0 -2.022714 10.800299 2.799960 3 9 0 2.363347 9.401656 -0.057883 4 8 0 1.083662 8.433641 4.451396 5 7 0 1.115816 11.188023 5.100700 6 7 0 2.092490 10.915186 5.989043 7 7 0 2.736851 12.567152 4.584383 8 7 0 -0.483747 7.382302 6.488686 9 7 0 3.757623 4.217073 11.984188 10 6 0 3.038586 11.766963 5.638124 11 6 0 1.518642 12.169501 4.271780 12 6 0 -0.113281 10.433299 5.104929 13 6 0 -0.057449 9.194438 4.170706 14 6 0 -1.348440 8.333699 4.370288 15 6 0 -1.349802 7.107176 3.450946 16 6 0 -1.467942 7.888971 5.800949 17 6 0 -2.181508 7.280185 8.044543 18 6 0 -0.860946 7.037298 7.767576 19 6 0 2.977505 4.699711 11.271014 20 6 0 0.126033 6.446917 8.681544 21 6 0 -0.110936 6.377359 10.061336 22 6 0 0.818090 5.803877 10.912871 23 6 0 2.015377 5.291681 10.394973 24 6 0 2.267409 5.364844 9.019370 25 6 0 1.329227 5.937641 8.175658 26 6 0 0.054291 9.652225 2.721911 27 6 0 1.172036 9.309947 1.960953 28 6 0 1.278438 9.746372 0.649442 29 6 0 0.303692 10.525240 0.045846 30 6 0 -0.815980 10.874535 0.793109 31 6 0 -0.919922 10.436973 2.102815 32 1 0 3.979992 11.816090 6.168307 33 1 0 0.898813 12.558087 3.475560 34 1 0 0.937431 8.020062 5.322183 35 1 0 -2.212725 8.960747 4.132448 36 1 0 -2.731555 7.071905 8.950870 37 1 0 -1.022474 6.791962 10.479757 38 1 0 0.628945 5.756648 11.979919 39 1 0 3.195472 4.970172 8.619785 40 1 0 1.519443 5.989399 7.109485 41 1 0 1.954067 8.706411 2.404506 42 1 0 0.422934 10.848258 -0.982153 43 1 0 -1.610938 11.481378 0.373716 44 1 0 -0.936737 11.089844 4.817263 45 1 0 -0.268735 10.108208 6.135429 46 1 0 -0.459651 6.501020 3.633313 47 1 0 -2.235871 6.493288 3.632630 48 1 0 -1.352916 7.413223 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895342 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643136 4.240033 4.786256 0.000000 5 N 5.428750 3.910768 5.599859 2.830062 0.000000 6 N 5.889413 5.207529 6.239347 3.088715 1.348142 7 N 7.615187 5.381394 5.631209 4.453834 2.190054 8 N 2.554263 5.259071 7.418983 2.777163 4.355298 9 N 9.345457 12.692565 13.184664 9.037282 10.146708 10 C 7.175864 5.882719 6.204443 4.042411 2.078712 11 C 6.595913 4.072122 5.207732 3.765384 1.346356 12 C 4.081872 3.015545 5.818299 2.420415 1.442326 13 C 4.030193 2.884442 4.876900 1.399904 2.493155 14 C 2.843374 3.000782 5.875933 2.435505 3.840992 15 C 3.714425 3.809953 5.600356 2.946550 5.045223 16 C 1.736837 4.217765 7.161906 2.937455 4.248517 17 C 1.714132 6.318392 9.529200 4.990241 5.899980 18 C 2.541609 6.339329 8.787722 4.090027 5.314916 19 C 8.186566 11.574893 12.281262 8.002254 9.145319 20 C 3.981021 7.626406 9.492820 4.770563 6.023304 21 C 4.698408 8.714637 10.847444 6.093176 7.018214 22 C 6.072019 9.942521 11.648574 6.981178 7.928367 23 C 6.761973 10.214464 11.237222 6.787202 7.975298 24 C 6.292202 9.307545 9.934867 5.628957 7.112774 25 C 4.977263 7.986182 8.992219 4.490039 6.088303 26 C 5.254879 2.374472 3.622399 2.352801 3.023930 27 C 6.417188 3.623743 2.345918 2.641595 3.659008 28 C 7.585369 4.078370 1.340210 4.026916 4.681720 29 C 7.825733 3.615655 2.348484 4.938826 5.162400 30 C 6.908517 2.342898 3.605784 4.790581 4.731327 31 C 5.588280 1.354314 4.064524 3.680152 3.700759 32 H 7.951314 6.957735 6.870842 4.772575 3.120538 33 H 6.798885 3.475856 4.959147 4.242343 2.136643 34 H 4.129967 4.780563 5.734731 0.975039 3.180700 35 H 2.836822 2.279382 6.220427 3.353466 4.120370 36 H 2.449981 7.227522 10.608647 6.054376 6.824112 37 H 4.422723 8.720467 11.371726 6.593335 7.268555 38 H 6.770981 10.804692 12.696571 8.003232 8.778413 39 H 7.117954 9.751422 9.779183 5.816428 7.441143 40 H 4.918271 7.366386 7.982909 3.637260 5.587828 41 H 6.558436 4.511712 2.591184 2.240930 3.759059 42 H 8.859644 4.504206 2.590779 5.982507 6.131608 43 H 7.345511 2.553445 4.506269 5.759951 5.464944 44 H 4.159722 2.309263 6.124343 3.357273 2.074355 45 H 3.480452 3.831552 6.766401 2.732969 2.038050 46 H 4.210509 4.649886 5.477950 2.605014 5.157840 47 H 3.467472 4.391938 6.575051 3.931240 5.952275 48 H 4.608103 3.475538 4.880065 3.343438 5.256163 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400899 6.393848 0.000000 9 N 9.142163 11.203700 7.629445 0.000000 10 C 1.320518 1.357098 5.688193 9.888902 0.000000 11 C 2.202635 1.319046 5.642828 11.302007 2.083065 12 C 2.424726 3.598270 3.370551 10.047366 3.463701 13 C 3.299934 4.399369 2.972978 10.018954 4.284464 14 C 4.596133 5.887068 2.477995 10.049376 5.713204 15 C 5.726452 6.913520 3.170744 10.356385 6.764267 16 C 4.676541 6.406692 1.303203 8.889421 5.947616 17 C 5.975398 8.007184 2.305106 7.757367 7.291874 18 C 5.188832 7.325036 1.377267 6.860369 6.489272 19 C 8.204548 10.327903 6.484383 1.161955 9.037657 20 C 5.575118 7.814113 2.460772 5.391485 6.785887 21 C 6.483096 8.741879 3.729977 4.830107 7.650630 22 C 7.210662 9.459032 4.874383 3.508065 8.265105 23 C 7.144366 9.338948 5.086786 2.591488 8.099621 24 C 6.326119 8.471288 4.247747 3.511162 7.281118 25 C 5.489974 7.670012 2.867019 4.833462 6.583464 26 C 4.052590 4.377412 4.430647 11.359812 4.677867 27 C 4.432780 4.465469 5.192090 11.536371 4.800262 28 C 5.526314 5.056435 6.541476 12.852858 5.662849 29 C 6.218798 5.539674 7.211679 13.937238 6.347841 30 C 5.954711 5.464552 6.689221 13.801446 6.255260 31 C 4.940251 4.905898 5.362568 12.578081 5.471478 32 H 2.099149 2.149025 6.299689 9.571780 1.081551 33 H 3.231344 2.146615 6.146475 12.253246 3.143435 34 H 3.187571 4.945532 1.946077 8.173036 4.307428 35 H 5.079532 6.140741 3.321553 10.945196 6.141512 36 H 6.842122 8.897607 3.348333 7.711065 8.143242 37 H 6.846203 9.068671 4.070304 5.634066 8.042653 38 H 8.040092 10.272302 5.833907 3.486966 9.063588 39 H 6.593980 8.614460 4.888415 3.493190 7.423698 40 H 5.084009 7.150179 2.517606 5.649188 6.152475 41 H 4.212690 4.502215 4.937280 10.732067 4.582515 42 H 7.168645 6.268583 8.285431 14.940507 7.177305 43 H 6.750396 6.149138 7.447539 14.710358 7.029482 44 H 3.252659 3.966349 4.092032 10.983479 4.115276 45 H 2.499605 4.181590 2.757097 9.226321 3.733250 46 H 5.616738 6.922436 2.988377 9.630105 6.632276 47 H 6.621222 7.907315 3.466604 10.528611 7.723571 48 H 6.082938 6.931984 4.178300 11.320474 6.979503 11 12 13 14 15 11 C 0.000000 12 C 2.524224 0.000000 13 C 3.368275 1.552633 0.000000 14 C 4.789910 2.544334 1.564404 0.000000 15 C 5.876127 3.915065 2.558299 1.532824 0.000000 16 C 5.438840 2.965326 2.520204 1.502949 2.479451 17 C 7.199324 4.781320 4.814832 3.912039 4.671489 18 C 6.650002 4.379671 4.270402 3.668769 4.344785 19 C 10.339987 8.969259 8.934646 8.918503 9.256077 20 C 7.357536 5.361034 5.284902 4.931626 5.474777 21 C 8.350053 6.404423 6.529803 6.143836 6.764961 22 C 9.225834 7.485398 7.597319 7.341610 7.879002 23 C 9.221965 7.678020 7.633454 7.540952 7.927167 24 C 8.330883 6.832260 6.601537 6.595637 6.864932 25 C 7.356101 5.632154 5.345020 5.233721 5.555891 26 C 3.298954 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531399 3.620877 3.664962 28 C 4.364698 4.718063 3.806380 4.768735 4.660625 29 C 4.694487 5.077070 4.349244 5.121834 5.100187 30 C 4.385037 4.390930 3.847891 4.419907 4.641342 31 C 3.694950 3.108596 2.562016 3.122310 3.617982 32 H 3.127292 4.449468 5.211948 6.614537 7.613450 33 H 1.081274 2.862499 3.565361 4.867868 5.896550 34 H 4.319606 2.641005 1.922197 2.495932 3.092948 35 H 4.923272 2.742589 2.168246 1.093959 2.155181 36 H 8.120562 5.739825 5.874177 4.948420 5.670948 37 H 8.597335 6.555513 6.819626 6.309423 7.043486 38 H 10.066362 8.347901 8.559985 8.273918 8.859049 39 H 8.575969 7.290255 6.944078 7.072388 7.207164 40 H 6.800458 5.141233 4.625503 4.606918 4.781935 41 H 3.958447 3.814231 2.720998 3.861317 3.816823 42 H 5.527211 6.124727 5.433032 6.173281 6.065529 43 H 5.046056 5.072063 4.696867 5.094053 5.354547 44 H 2.737169 1.091734 2.187178 2.822343 4.230731 45 H 3.304063 1.091687 2.177098 2.725870 4.169094 46 H 6.037628 4.212890 2.775798 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862121 4.238384 2.824822 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719888 3.028171 2.501874 3.717027 1.401721 22 C 5.975392 4.405040 3.772714 2.451637 2.423070 23 C 6.323328 5.205047 4.268914 1.429534 2.800006 24 C 5.539161 4.940819 3.761742 2.452864 2.422912 25 C 4.155851 3.760968 2.484480 3.718940 1.401057 26 C 3.860924 6.241457 5.756235 10.303386 6.767301 27 C 4.871779 7.237145 6.558568 10.544725 7.379525 28 C 6.126220 8.528824 7.910997 11.881642 8.759515 29 C 6.573417 8.982525 8.552615 12.926348 9.551939 30 C 5.866610 8.207760 7.960503 12.739918 9.094976 31 C 4.524249 6.845512 6.606874 11.496173 7.764936 32 H 6.725861 7.877740 6.987789 8.813936 7.070882 33 H 5.727967 7.630219 7.210913 11.262510 8.065100 34 H 2.456059 4.205526 3.190601 7.111627 3.797164 35 H 2.118325 4.257904 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603313 2.937508 37 H 4.826294 2.740801 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647976 2.671216 3.407150 39 H 6.181639 5.880389 4.631825 2.673887 3.406765 40 H 3.774269 4.029578 2.682802 4.594298 2.149950 41 H 4.890213 7.137726 6.282735 9.783458 6.917241 42 H 7.638276 10.049652 9.629616 13.945271 10.622946 43 H 6.510045 8.764540 8.659185 13.630698 9.868275 44 H 3.390487 5.145706 5.013304 9.889692 6.133426 45 H 2.544600 3.911666 3.527762 8.134135 4.477006 46 H 2.764363 4.799046 4.188169 8.566985 5.082380 47 H 2.690586 4.481868 4.391371 9.420251 5.574251 48 H 3.434103 5.704702 5.401275 10.236054 6.523411 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038608 9.082125 9.040801 7.933317 6.720637 27 C 8.709896 9.620532 9.380318 8.159958 7.072462 28 C 10.092788 11.004234 10.740704 9.499029 8.435221 29 C 10.848358 11.859515 11.722816 10.536128 9.391040 30 C 10.325780 11.436405 11.462139 10.369926 9.136569 31 C 8.970674 10.104620 10.190677 9.150099 7.885562 32 H 7.840355 8.285844 8.018250 7.258104 6.753679 33 H 9.088093 10.046863 10.095823 9.184205 8.130590 34 H 5.124171 6.015107 5.859969 4.742175 3.554196 35 H 6.800230 8.070056 8.399887 7.542157 6.167021 36 H 2.929706 4.249391 5.271432 5.282840 4.286895 37 H 1.085299 2.133442 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265336 9.061314 8.689747 7.417592 6.431385 42 H 11.926131 12.926466 12.761285 11.554236 10.430773 43 H 11.052194 12.215071 12.324289 11.278337 10.012387 44 H 7.098575 8.256954 8.569977 7.791013 6.554282 45 H 5.418199 6.521687 6.823475 6.103167 4.910158 46 H 6.438663 7.423651 7.301254 6.143074 4.914304 47 H 6.771784 7.924890 8.077515 7.111251 5.801533 48 H 7.828308 8.929714 8.929472 7.816230 6.535095 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654298 5.645103 6.483826 7.257134 7.265028 33 H 3.118531 3.594314 4.004598 4.031076 3.601445 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036575 4.993672 5.047802 4.094468 36 H 7.295130 8.312989 9.599299 10.021861 9.202092 37 H 8.338148 9.150199 10.519403 11.160761 10.513858 38 H 10.060640 10.644273 12.029940 12.855635 12.386497 39 H 8.159263 8.201706 9.487543 10.617608 10.592928 40 H 5.900320 6.136294 7.476970 8.482151 8.319577 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031719 45 H 3.458956 4.487682 5.711456 6.130629 5.424677 46 H 3.320374 3.653664 4.738855 5.444902 5.226985 47 H 4.006636 4.726722 5.642015 5.964146 5.410573 48 H 2.663788 3.188634 3.929216 4.240285 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514549 0.000000 33 H 3.113093 4.158738 0.000000 34 H 4.433458 4.937908 4.899507 0.000000 35 H 2.823117 7.116702 4.801460 3.496261 0.000000 36 H 7.842292 8.677258 8.559017 5.246697 5.201355 37 H 9.136180 8.297900 9.273528 5.652436 6.812390 38 H 11.039095 9.039978 10.892957 7.038726 8.940030 39 H 9.449512 7.313810 9.450616 5.027401 8.081428 40 H 7.127283 6.394564 7.532479 2.767089 5.623231 41 H 3.368335 5.285894 4.134746 3.165037 4.518034 42 H 3.389608 8.044776 4.798039 6.928784 6.055455 43 H 2.134963 8.059020 4.132746 6.554557 4.565500 44 H 2.791908 5.150434 2.706501 3.631943 2.574911 45 H 4.098061 4.579260 3.799997 2.544908 3.017896 46 H 4.248058 7.374726 6.209538 2.666759 3.061480 47 H 4.429978 8.567312 6.828814 3.905826 2.517679 48 H 3.069203 7.874702 5.717748 3.760580 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310156 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297345 4.956761 4.300709 0.000000 40 H 4.757468 4.296997 4.956641 2.475663 0.000000 41 H 8.214715 8.816723 10.106710 7.357327 5.450493 42 H 11.084971 12.244106 13.927751 11.594657 9.501865 43 H 9.709109 11.156566 13.133680 11.554005 9.237516 44 H 6.037542 7.109359 9.066310 8.305704 6.107507 45 H 4.817813 5.517137 7.341659 6.676239 4.594665 46 H 5.810669 6.875697 8.450146 6.369327 4.032659 47 H 5.372539 6.960222 8.855905 7.529349 5.142452 48 H 6.701200 8.108443 9.920200 8.081978 5.695527 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961568 4.511425 0.000000 45 H 4.563515 7.189301 6.073256 1.774091 0.000000 46 H 3.492814 6.401559 6.062540 4.763050 4.394182 47 H 4.895078 6.879769 5.991001 4.921324 4.816770 48 H 3.550843 5.138576 4.553023 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312742 0.0724252 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436742102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000017 -0.000015 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2793 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3108 757. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000109 -0.000001079 -0.000000898 2 9 0.000000027 -0.000000405 -0.000000235 3 9 0.000001094 0.000001367 0.000000551 4 8 0.000000236 0.000000291 0.000000139 5 7 -0.000000637 0.000000822 0.000000546 6 7 -0.000000566 0.000000015 0.000000675 7 7 -0.000001327 0.000001047 0.000001012 8 7 0.000000084 -0.000000441 -0.000000183 9 7 -0.000000183 0.000000142 0.000000175 10 6 -0.000001248 0.000000676 0.000001323 11 6 -0.000000650 0.000000298 0.000000543 12 6 -0.000000663 -0.000000221 0.000000247 13 6 0.000000263 0.000000318 -0.000000019 14 6 0.000000253 -0.000000485 -0.000000405 15 6 0.000001030 -0.000000181 -0.000000598 16 6 0.000000089 -0.000000533 -0.000000541 17 6 -0.000000157 -0.000001149 -0.000000787 18 6 -0.000000074 -0.000000647 -0.000000537 19 6 -0.000000364 -0.000000103 0.000000112 20 6 -0.000000128 -0.000000516 -0.000000292 21 6 -0.000000393 -0.000000749 -0.000000476 22 6 -0.000000280 -0.000000681 -0.000000294 23 6 -0.000000282 -0.000000072 -0.000000141 24 6 0.000000056 0.000000085 0.000000052 25 6 0.000000138 -0.000000172 -0.000000061 26 6 0.000000281 0.000000312 0.000000145 27 6 0.000000634 0.000000745 0.000000239 28 6 0.000000685 0.000000936 0.000000546 29 6 0.000000666 0.000000782 0.000000229 30 6 0.000000426 0.000000302 0.000000016 31 6 0.000000141 0.000000112 0.000000130 32 1 -0.000001096 0.000001014 0.000001343 33 1 -0.000000693 0.000000393 0.000000757 34 1 0.000000153 0.000000211 0.000000080 35 1 0.000000131 -0.000000566 -0.000000570 36 1 -0.000000365 -0.000001450 -0.000000896 37 1 -0.000000684 -0.000001067 -0.000000567 38 1 -0.000000694 -0.000000811 -0.000000348 39 1 0.000000280 0.000000400 0.000000186 40 1 0.000000339 0.000000124 -0.000000095 41 1 0.000000656 0.000000926 0.000000378 42 1 0.000000809 0.000000929 0.000000348 43 1 0.000000310 0.000000128 -0.000000040 44 1 -0.000000598 -0.000000279 0.000000019 45 1 -0.000000621 -0.000000227 0.000000109 46 1 0.000000984 0.000000031 -0.000000483 47 1 0.000000992 -0.000000515 -0.000000882 48 1 0.000001052 -0.000000058 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001450 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 0.000000264 RMS 0.000000065 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= 4.46D-11 DEPred=-2.63D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-8.31568762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635434D-03 Quartic linear search produced a step of -0.83575. Iteration 1 RMS(Cart)= 0.00003905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 -0.00000 0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 0.00000 2.72560 R10 2.49542 -0.00000 -0.00000 0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 0.00000 -0.00000 2.60266 R15 2.19578 0.00000 -0.00000 0.00000 -0.00000 2.19578 R16 2.04384 0.00000 0.00000 -0.00000 0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 0.00000 -0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 0.00000 2.04174 R31 2.77604 -0.00000 -0.00000 0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 -0.00000 0.00000 -0.00000 2.64887 R34 2.64761 -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 0.000252 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.911802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961288 7.972144 6.683888 2 9 0 -2.022717 10.800286 2.799958 3 9 0 2.363361 9.401675 -0.057875 4 8 0 1.083670 8.433648 4.451401 5 7 0 1.115801 11.188037 5.100696 6 7 0 2.092486 10.915207 5.989029 7 7 0 2.736811 12.567194 4.584377 8 7 0 -0.483742 7.382291 6.488684 9 7 0 3.757605 4.217034 11.984186 10 6 0 3.038567 11.767002 5.638108 11 6 0 1.518606 12.169527 4.271780 12 6 0 -0.113287 10.433298 5.104932 13 6 0 -0.057444 9.194438 4.170708 14 6 0 -1.348430 8.333690 4.370285 15 6 0 -1.349777 7.107165 3.450947 16 6 0 -1.467935 7.888967 5.800947 17 6 0 -2.181499 7.280200 8.044548 18 6 0 -0.860941 7.037299 7.767576 19 6 0 2.977490 4.699678 11.271013 20 6 0 0.126034 6.446911 8.681544 21 6 0 -0.110908 6.377412 10.061344 22 6 0 0.818113 5.803921 10.912879 23 6 0 2.015367 5.291658 10.394972 24 6 0 2.267374 5.364762 9.019361 25 6 0 1.329197 5.937569 8.175650 26 6 0 0.054297 9.652227 2.721913 27 6 0 1.172047 9.309957 1.960959 28 6 0 1.278449 9.746383 0.649448 29 6 0 0.303698 10.525245 0.045850 30 6 0 -0.815978 10.874532 0.793110 31 6 0 -0.919921 10.436968 2.102816 32 1 0 3.979976 11.816138 6.168284 33 1 0 0.898765 12.558109 3.475568 34 1 0 0.937439 8.020063 5.322184 35 1 0 -2.212719 8.960730 4.132439 36 1 0 -2.731544 7.071927 8.950877 37 1 0 -1.022420 6.792070 10.479769 38 1 0 0.628989 5.756737 11.979932 39 1 0 3.195411 4.970038 8.619771 40 1 0 1.519391 5.989284 7.109470 41 1 0 1.954081 8.706426 2.404513 42 1 0 0.422940 10.848264 -0.982148 43 1 0 -1.610940 11.481369 0.373716 44 1 0 -0.936752 11.089833 4.817269 45 1 0 -0.268732 10.108205 6.135433 46 1 0 -0.459626 6.501012 3.633327 47 1 0 -2.235846 6.493274 3.632622 48 1 0 -1.352879 7.413208 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895326 0.000000 3 F 8.709007 5.418579 0.000000 4 O 4.643132 4.240033 4.786256 0.000000 5 N 5.428731 3.910760 5.599853 2.830067 0.000000 6 N 5.889404 5.207521 6.239326 3.088713 1.348142 7 N 7.615167 5.381377 5.631205 4.453848 2.190054 8 N 2.554264 5.259071 7.418985 2.777167 4.355313 9 N 9.345455 12.692571 13.184674 9.037290 10.146746 10 C 7.175852 5.882706 6.204425 4.042418 2.078711 11 C 6.595887 4.072106 5.207737 3.765398 1.346356 12 C 4.081849 3.015544 5.818299 2.420415 1.442326 13 C 4.030184 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875933 2.435505 3.840994 15 C 3.714440 3.809958 5.600357 2.946545 5.045222 16 C 1.736837 4.217760 7.161907 2.937456 4.248518 17 C 1.714133 6.318381 9.529200 4.990239 5.899969 18 C 2.541608 6.339324 8.787723 4.090028 5.314921 19 C 8.186564 11.574898 12.281272 8.002263 9.145355 20 C 3.981020 7.626405 9.492824 4.770566 6.023320 21 C 4.698409 8.714617 10.847431 6.093159 7.018187 22 C 6.072019 9.942507 11.648564 6.981166 7.928353 23 C 6.761970 10.214468 11.237231 6.787209 7.975329 24 C 6.292199 9.307565 9.934893 5.628985 7.112847 25 C 4.977259 7.986201 8.992244 4.490070 6.088374 26 C 5.254871 2.374472 3.622399 2.352801 3.023924 27 C 6.417184 3.623743 2.345918 2.641596 3.659003 28 C 7.585365 4.078370 1.340210 4.026917 4.681713 29 C 7.825727 3.615655 2.348484 4.938827 5.162390 30 C 6.908507 2.342898 3.605784 4.790581 4.731317 31 C 5.588270 1.354314 4.064524 3.680152 3.700750 32 H 7.951307 6.957722 6.870817 4.772580 3.120538 33 H 6.798853 3.475837 4.959167 4.242360 2.136643 34 H 4.129964 4.780563 5.734731 0.975039 3.180712 35 H 2.836821 2.279380 6.220423 3.353466 4.120372 36 H 2.449982 7.227510 10.608647 6.054373 6.824099 37 H 4.422725 8.720429 11.371696 6.593301 7.268489 38 H 6.770982 10.804668 12.696551 8.003210 8.778376 39 H 7.117951 9.751455 9.779226 5.816473 7.441249 40 H 4.918266 7.366422 7.982953 3.637321 5.587942 41 H 6.558435 4.511712 2.591184 2.240931 3.759058 42 H 8.859638 4.504206 2.590779 5.982507 6.131599 43 H 7.345500 2.553446 4.506269 5.759951 5.464934 44 H 4.159687 2.309264 6.124349 3.357273 2.074354 45 H 3.480433 3.831557 6.766399 2.732965 2.038050 46 H 4.210518 4.649894 5.477963 2.605012 5.157844 47 H 3.467498 4.391936 6.575049 3.931239 5.952275 48 H 4.608119 3.475547 4.880058 3.343426 5.256157 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400921 6.393870 0.000000 9 N 9.142212 11.203766 7.629444 0.000000 10 C 1.320518 1.357098 5.688218 9.888970 0.000000 11 C 2.202635 1.319046 5.642843 11.302055 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463701 13 C 3.299930 4.399372 2.972981 10.018961 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726449 6.913522 3.170734 10.356368 6.764267 16 C 4.676549 6.406696 1.303203 8.889420 5.947624 17 C 5.975398 8.007176 2.305106 7.757364 7.291874 18 C 5.188847 7.325048 1.377267 6.860368 6.489290 19 C 8.204596 10.327965 6.484383 1.161955 9.037722 20 C 5.575145 7.814141 2.460772 5.391484 6.785919 21 C 6.483076 8.741858 3.729972 4.830108 7.650613 22 C 7.210656 9.459027 4.874380 3.508066 8.265104 23 C 7.144410 9.339001 5.086785 2.591488 8.099677 24 C 6.326210 8.471392 4.247751 3.511161 7.281228 25 C 5.490064 7.670108 2.867024 4.833461 6.583567 26 C 4.052577 4.377407 4.430649 11.359820 4.677856 27 C 4.432763 4.465468 5.192093 11.536380 4.800249 28 C 5.526295 5.056428 6.541478 12.852868 5.662831 29 C 6.218779 5.539659 7.211680 13.937247 6.347820 30 C 5.954695 5.464533 6.689222 13.801454 6.255240 31 C 4.940239 4.905884 5.362568 12.578088 5.471462 32 H 2.099149 2.149024 6.299717 9.571862 1.081551 33 H 3.231344 2.146615 6.146486 12.253289 3.143435 34 H 3.187581 4.945554 1.946081 8.173043 4.307446 35 H 5.079538 6.140740 3.321554 10.945198 6.141515 36 H 6.842121 8.897596 3.348333 7.711059 8.143239 37 H 6.846141 9.068601 4.070294 5.634068 8.042588 38 H 8.040059 10.272267 5.833901 3.486967 9.063557 39 H 6.594110 8.614610 4.888422 3.493188 7.423855 40 H 5.084147 7.150323 2.517616 5.649188 6.152627 41 H 4.212674 4.502222 4.937284 10.732077 4.582507 42 H 7.168625 6.268566 8.285432 14.940516 7.177282 43 H 6.750381 6.149115 7.447540 14.710365 7.029461 44 H 3.252660 3.966346 4.092030 10.983489 4.115275 45 H 2.499608 4.181590 2.757104 9.226332 3.733251 46 H 5.616737 6.922447 2.988361 9.630080 6.632281 47 H 6.621224 7.907317 3.466599 10.528596 7.723575 48 H 6.082926 6.931978 4.178290 11.320453 6.979493 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520203 1.502948 2.479451 17 C 7.199310 4.781304 4.814826 3.912039 4.671496 18 C 6.650007 4.379666 4.270400 3.668768 4.344782 19 C 10.340032 8.969273 8.934653 8.918502 9.256061 20 C 7.357554 5.361036 5.284904 4.931625 5.474769 21 C 8.350027 6.404392 6.529785 6.143829 6.764960 22 C 9.225823 7.485378 7.597306 7.341605 7.878998 23 C 9.222003 7.678031 7.633459 7.540951 7.927152 24 C 8.330966 6.832302 6.601563 6.595640 6.864909 25 C 7.356180 5.632198 5.345047 5.233726 5.555869 26 C 3.298952 2.513351 1.523503 2.534425 2.996707 27 C 3.692850 3.577505 2.531399 3.620878 3.664963 28 C 4.364699 4.718063 3.806380 4.768734 4.660627 29 C 4.694481 5.077070 4.349244 5.121834 5.100190 30 C 4.385025 4.390930 3.847890 4.419906 4.641346 31 C 3.694939 3.108596 2.562016 3.122310 3.617986 32 H 3.127292 4.449468 5.211946 6.614541 7.613450 33 H 1.081274 2.862498 3.565367 4.867866 5.896553 34 H 4.319624 2.641008 1.922198 2.495930 3.092938 35 H 4.923269 2.742593 2.168247 1.093959 2.155181 36 H 8.120545 5.739807 5.874171 4.948421 5.670957 37 H 8.597265 6.555451 6.819589 6.309410 7.043492 38 H 10.066325 8.347864 8.559963 8.273911 8.859050 39 H 8.576091 7.290321 6.944118 7.072395 7.207134 40 H 6.800580 5.141311 4.625554 4.606926 4.781901 41 H 3.958458 3.814231 2.720998 3.861317 3.816823 42 H 5.527204 6.124727 5.433032 6.173280 6.065533 43 H 5.046040 5.072063 4.696866 5.094052 5.354551 44 H 2.737166 1.091734 2.187177 2.822339 4.230729 45 H 3.304062 1.091687 2.177098 2.725875 4.169096 46 H 6.037639 4.212890 2.775801 2.166054 1.092270 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862118 4.238382 2.824817 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609414 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772714 2.451637 2.423069 23 C 6.323328 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767303 27 C 4.871779 7.237143 6.558569 10.544734 7.379528 28 C 6.126220 8.528822 7.910998 11.881651 8.759517 29 C 6.573416 8.982521 8.552614 12.926356 9.551941 30 C 5.866608 8.207753 7.960500 12.739925 9.094977 31 C 4.524247 6.845505 6.606871 11.496180 7.764936 32 H 6.725872 7.877746 6.987812 8.814014 7.070922 33 H 5.727962 7.630198 7.210912 11.262549 8.065112 34 H 2.456059 4.205524 3.190601 7.111634 3.797167 35 H 2.118325 4.257905 4.329101 9.800719 5.699422 36 H 3.490891 1.080445 2.213720 6.603307 2.937506 37 H 4.826286 2.740810 2.728040 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880383 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682801 4.594298 2.149949 41 H 4.890215 7.137726 6.282737 9.783467 6.917245 42 H 7.638275 10.049648 9.629615 13.945279 10.622947 43 H 6.510042 8.764532 8.659182 13.630705 9.868275 44 H 3.390475 5.145680 5.013291 9.889701 6.133421 45 H 2.544600 3.911651 3.527757 8.134145 4.477007 46 H 2.764360 4.799047 4.188159 8.566961 5.082364 47 H 2.690591 4.481885 4.391375 9.420238 5.574248 48 H 3.434104 5.704709 5.401271 10.236035 6.523401 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038591 9.082113 9.040807 7.933342 6.720662 27 C 8.709881 9.620521 9.380325 8.159984 7.072488 28 C 10.092773 11.004223 10.740711 9.499054 8.435246 29 C 10.848342 11.859504 11.722823 10.536152 9.391063 30 C 10.325763 11.436392 11.462145 10.369948 9.136590 31 C 8.970656 10.104607 10.190681 9.150121 7.885584 32 H 7.840344 8.285850 8.018318 7.258230 6.753794 33 H 9.088064 10.046848 10.095854 9.184279 8.130658 34 H 5.124155 6.015096 5.859975 4.742201 3.554226 35 H 6.800225 8.070053 8.399889 7.542163 6.167028 36 H 2.929714 4.249395 5.271426 5.282829 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265322 9.061305 8.689755 7.417620 6.431413 42 H 11.926116 12.926454 12.761292 11.554260 10.430796 43 H 11.052177 12.215059 12.324293 11.278359 10.012407 44 H 7.098539 8.256928 8.569983 7.791048 6.554317 45 H 5.418164 6.521662 6.823482 6.103206 4.910201 46 H 6.438656 7.423640 7.301231 6.143041 4.914271 47 H 6.771798 7.924898 8.077504 7.111222 5.801504 48 H 7.828305 8.929707 8.929455 7.816206 6.535072 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654285 5.645086 6.483802 7.257108 7.265005 33 H 3.118537 3.594331 4.004612 4.031080 3.601438 34 H 3.194575 3.607867 4.993089 5.875140 5.633381 35 H 2.758099 4.036573 4.993669 5.047798 4.094464 36 H 7.295125 8.312987 9.599296 10.021857 9.202085 37 H 8.338113 9.150167 10.519371 11.160728 10.513823 38 H 10.060617 10.644253 12.029919 12.855613 12.386474 39 H 8.159302 8.201749 9.487585 10.617648 10.592966 40 H 5.900365 6.136342 7.477014 8.482192 8.319616 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727527 3.971586 4.907413 4.962249 4.031724 45 H 3.458956 4.487680 5.711455 6.130629 5.424680 46 H 3.320384 3.653675 4.738868 5.444916 5.226997 47 H 4.006635 4.726721 5.642013 5.964143 5.410571 48 H 2.663786 3.188627 3.929211 4.240286 3.854511 31 32 33 34 35 31 C 0.000000 32 H 6.514532 0.000000 33 H 3.113086 4.158738 0.000000 34 H 4.433457 4.937925 4.899526 0.000000 35 H 2.823114 7.116705 4.801453 3.496261 0.000000 36 H 7.842284 8.677262 8.558992 5.246695 5.201356 37 H 9.136144 8.297839 9.273456 5.652405 6.812378 38 H 11.039072 9.039951 10.892917 7.038707 8.940024 39 H 9.449549 7.313988 9.450727 5.027442 8.081438 40 H 7.127323 6.394728 7.532589 2.767151 5.623243 41 H 3.368335 5.285881 4.134769 3.165038 4.518032 42 H 3.389608 8.044748 4.798043 6.928784 6.055451 43 H 2.134963 8.058997 4.132732 6.554556 4.565496 44 H 2.791911 5.150434 2.706495 3.631944 2.574910 45 H 4.098064 4.579261 3.799995 2.544908 3.017908 46 H 4.248069 7.374730 6.209553 2.666748 3.061480 47 H 4.429976 8.567316 6.828812 3.905821 2.517676 48 H 3.069207 7.874690 5.717750 3.760566 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.310181 0.000000 38 H 4.711485 2.459585 0.000000 39 H 6.297330 4.956762 4.300709 0.000000 40 H 4.757452 4.296996 4.956641 2.475664 0.000000 41 H 8.214716 8.816693 10.106690 7.357373 5.450545 42 H 11.084967 12.244073 13.927729 11.594697 9.501905 43 H 9.709100 11.156531 13.133657 11.554041 9.237552 44 H 6.037513 7.109290 9.066267 8.305762 6.107571 45 H 4.817796 5.517069 7.341618 6.676300 4.594741 46 H 5.810671 6.875698 8.450139 6.369286 4.032610 47 H 5.372559 6.960251 8.855922 7.529306 5.142401 48 H 6.701210 8.108445 9.920196 8.081947 5.695495 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456336 5.961574 4.511429 0.000000 45 H 4.563512 7.189302 6.073260 1.774091 0.000000 46 H 3.492824 6.401573 6.062553 4.763050 4.394180 47 H 4.895077 6.879767 5.990999 4.921320 4.816775 48 H 3.550831 5.138577 4.553030 4.418677 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724249 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0433419857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56837.chk" B after Tr= 0.000001 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000016 0.000013 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1365 732. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000142 -0.000001207 -0.000000882 2 9 -0.000000048 -0.000000344 -0.000000205 3 9 0.000001007 0.000001387 0.000000613 4 8 0.000000271 0.000000348 0.000000181 5 7 -0.000000723 0.000000452 0.000000634 6 7 -0.000000762 0.000000363 0.000000746 7 7 -0.000001218 0.000000922 0.000001148 8 7 0.000000102 -0.000000413 -0.000000331 9 7 -0.000000241 0.000000089 0.000000205 10 6 -0.000000990 0.000000699 0.000001151 11 6 -0.000000711 0.000000433 0.000000566 12 6 -0.000000510 -0.000000067 0.000000164 13 6 0.000000133 0.000000042 0.000000016 14 6 0.000000362 -0.000000335 -0.000000423 15 6 0.000000864 -0.000000252 -0.000000607 16 6 0.000000045 -0.000000577 -0.000000507 17 6 -0.000000141 -0.000001064 -0.000000749 18 6 -0.000000115 -0.000000712 -0.000000468 19 6 -0.000000245 0.000000007 0.000000054 20 6 -0.000000141 -0.000000488 -0.000000378 21 6 -0.000000438 -0.000000864 -0.000000401 22 6 -0.000000459 -0.000000612 -0.000000292 23 6 -0.000000196 -0.000000194 -0.000000079 24 6 0.000000074 0.000000086 0.000000023 25 6 0.000000186 -0.000000026 -0.000000084 26 6 0.000000286 0.000000310 0.000000083 27 6 0.000000585 0.000000733 0.000000303 28 6 0.000000797 0.000000948 0.000000368 29 6 0.000000664 0.000000754 0.000000278 30 6 0.000000395 0.000000311 0.000000062 31 6 0.000000214 0.000000100 -0.000000021 32 1 -0.000001121 0.000000995 0.000001343 33 1 -0.000000706 0.000000425 0.000000737 34 1 0.000000196 0.000000227 0.000000067 35 1 0.000000197 -0.000000525 -0.000000521 36 1 -0.000000390 -0.000001393 -0.000000908 37 1 -0.000000685 -0.000001120 -0.000000559 38 1 -0.000000710 -0.000000838 -0.000000329 39 1 0.000000316 0.000000422 0.000000171 40 1 0.000000374 0.000000118 -0.000000082 41 1 0.000000657 0.000000919 0.000000408 42 1 0.000000819 0.000000932 0.000000347 43 1 0.000000311 0.000000133 -0.000000036 44 1 -0.000000608 -0.000000273 0.000000047 45 1 -0.000000660 -0.000000305 0.000000069 46 1 0.000001027 0.000000040 -0.000000489 47 1 0.000001036 -0.000000513 -0.000000869 48 1 0.000001038 -0.000000073 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 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 0.000000122 RMS 0.000000030 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 4.55D-12 DEPred=-2.91D-11 R=-1.56D-01 Trust test=-1.56D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.43134308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 -0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 -0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 -0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 -0.00000 -0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 -0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 -0.00000 0.00000 0.00000 0.00000 2.64835 R38 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R39 2.64640 -0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 -0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R42 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 -0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 -0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 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D102 0.01265 -0.00000 0.00000 -0.00000 -0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 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 0.000033 0.000004 NO Predicted change in Energy=-1.526667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961296 7.972132 6.683886 2 9 0 -2.022714 10.800295 2.799961 3 9 0 2.363348 9.401658 -0.057883 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115814 11.188027 5.100698 6 7 0 2.092491 10.915191 5.989038 7 7 0 2.736842 12.567164 4.584381 8 7 0 -0.483745 7.382301 6.488687 9 7 0 3.757617 4.217061 11.984187 10 6 0 3.038583 11.766974 5.638119 11 6 0 1.518636 12.169506 4.271777 12 6 0 -0.113281 10.433300 5.104929 13 6 0 -0.057447 9.194438 4.170707 14 6 0 -1.348437 8.333698 4.370288 15 6 0 -1.349797 7.107175 3.450947 16 6 0 -1.467940 7.888972 5.800950 17 6 0 -2.181506 7.280189 8.044545 18 6 0 -0.860945 7.037299 7.767577 19 6 0 2.977500 4.699701 11.271014 20 6 0 0.126033 6.446917 8.681544 21 6 0 -0.110933 6.377364 10.061338 22 6 0 0.818091 5.803880 10.912872 23 6 0 2.015374 5.291675 10.394973 24 6 0 2.267404 5.364831 9.019369 25 6 0 1.329223 5.937631 8.175658 26 6 0 0.054293 9.652225 2.721911 27 6 0 1.172038 9.309948 1.960954 28 6 0 1.278439 9.746373 0.649442 29 6 0 0.303691 10.525239 0.045847 30 6 0 -0.815981 10.874533 0.793109 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979989 11.816105 6.168302 33 1 0 0.898805 12.558090 3.475558 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960745 4.132447 36 1 0 -2.731553 7.071911 8.950872 37 1 0 -1.022468 6.791975 10.479759 38 1 0 0.628949 5.756655 11.979921 39 1 0 3.195462 4.970152 8.619784 40 1 0 1.519436 5.989384 7.109484 41 1 0 1.954070 8.706413 2.404506 42 1 0 0.422932 10.848257 -0.982153 43 1 0 -1.610940 11.481374 0.373717 44 1 0 -0.936738 11.089842 4.817263 45 1 0 -0.268733 10.108209 6.135429 46 1 0 -0.459646 6.501018 3.633318 47 1 0 -2.235866 6.493286 3.632630 48 1 0 -1.352908 7.413220 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895336 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643135 4.240033 4.786257 0.000000 5 N 5.428747 3.910765 5.599858 2.830063 0.000000 6 N 5.889412 5.207526 6.239343 3.088714 1.348142 7 N 7.615183 5.381390 5.631212 4.453839 2.190053 8 N 2.554263 5.259069 7.418984 2.777164 4.355302 9 N 9.345456 12.692565 13.184669 9.037284 10.146720 10 C 7.175862 5.882715 6.204443 4.042414 2.078711 11 C 6.595908 4.072117 5.207733 3.765386 1.346356 12 C 4.081867 3.015543 5.818299 2.420415 1.442326 13 C 4.030191 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000780 5.875933 2.435505 3.840992 15 C 3.714428 3.809953 5.600356 2.946549 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714132 6.318388 9.529201 4.990241 5.899979 18 C 2.541609 6.339326 8.787723 4.090028 5.314919 19 C 8.186566 11.574893 12.281266 8.002256 9.145330 20 C 3.981020 7.626405 9.492822 4.770564 6.023310 21 C 4.698408 8.714633 10.847445 6.093174 7.018215 22 C 6.072019 9.942518 11.648575 6.981177 7.928370 23 C 6.761972 10.214464 11.237226 6.787204 7.975308 24 C 6.292202 9.307547 9.934873 5.628962 7.112788 25 C 4.977262 7.986183 8.992225 4.490044 6.088316 26 C 5.254877 2.374472 3.622399 2.352801 3.023928 27 C 6.417187 3.623743 2.345918 2.641596 3.659007 28 C 7.585367 4.078370 1.340210 4.026918 4.681719 29 C 7.825731 3.615655 2.348484 4.938827 5.162398 30 C 6.908513 2.342898 3.605784 4.790582 4.731324 31 C 5.588277 1.354314 4.064524 3.680152 3.700757 32 H 7.951313 6.957732 6.870841 4.772578 3.120538 33 H 6.798879 3.475852 4.959149 4.242346 2.136643 34 H 4.129966 4.780562 5.734733 0.975039 3.180703 35 H 2.836822 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227518 10.608648 6.054376 6.824111 37 H 4.422723 8.720460 11.371724 6.593331 7.268551 38 H 6.770981 10.804688 12.696571 8.003230 8.778414 39 H 7.117954 9.751425 9.779191 5.816434 7.441161 40 H 4.918270 7.366389 7.982916 3.637268 5.587846 41 H 6.558436 4.511712 2.591184 2.240932 3.759060 42 H 8.859641 4.504206 2.590779 5.982508 6.131606 43 H 7.345507 2.553446 4.506269 5.759952 5.464942 44 H 4.159715 2.309261 6.124343 3.357273 2.074355 45 H 3.480449 3.831551 6.766401 2.732968 2.038050 46 H 4.210510 4.649887 5.477953 2.605014 5.157841 47 H 3.467477 4.391935 6.575050 3.931240 5.952274 48 H 4.608106 3.475539 4.880062 3.343436 5.256161 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400904 6.393854 0.000000 9 N 9.142177 11.203719 7.629444 0.000000 10 C 1.320518 1.357098 5.688200 9.888922 0.000000 11 C 2.202635 1.319046 5.642832 11.302021 2.083066 12 C 2.424727 3.598270 3.370553 10.047371 3.463701 13 C 3.299932 4.399370 2.972979 10.018956 4.284465 14 C 4.596133 5.887068 2.477995 10.049375 5.713206 15 C 5.726451 6.913521 3.170742 10.356381 6.764268 16 C 4.676543 6.406693 1.303203 8.889421 5.947618 17 C 5.975400 8.007183 2.305106 7.757366 7.291875 18 C 5.188837 7.325040 1.377267 6.860369 6.489278 19 C 8.204562 10.327921 6.484383 1.161955 9.037676 20 C 5.575126 7.814122 2.460772 5.391485 6.785897 21 C 6.483099 8.741882 3.729976 4.830107 7.650634 22 C 7.210668 9.459039 4.874383 3.508065 8.265113 23 C 7.144379 9.338963 5.086785 2.591488 8.099637 24 C 6.326136 8.471310 4.247747 3.511162 7.281140 25 C 5.489991 7.670031 2.867019 4.833462 6.583484 26 C 4.052586 4.377412 4.430648 11.359814 4.677865 27 C 4.432776 4.465472 5.192091 11.536374 4.800262 28 C 5.526310 5.056437 6.541477 12.852862 5.662847 29 C 6.218794 5.539673 7.211679 13.937241 6.347838 30 C 5.954707 5.464549 6.689221 13.801448 6.255257 31 C 4.940248 4.905896 5.362567 12.578082 5.471475 32 H 2.099149 2.149025 6.299697 9.571804 1.081551 33 H 3.231344 2.146615 6.146477 12.253258 3.143435 34 H 3.187573 4.945538 1.946078 8.173038 4.307433 35 H 5.079533 6.140741 3.321553 10.945196 6.141513 36 H 6.842124 8.897606 3.348333 7.711063 8.143243 37 H 6.846200 9.068666 4.070303 5.634066 8.042650 38 H 8.040095 10.272305 5.833906 3.486967 9.063593 39 H 6.594002 8.614488 4.888416 3.493189 7.423728 40 H 5.084031 7.150203 2.517606 5.649187 6.152501 41 H 4.212687 4.502220 4.937282 10.732071 4.582516 42 H 7.168641 6.268582 8.285431 14.940511 7.177302 43 H 6.750392 6.149134 7.447538 14.710359 7.029478 44 H 3.252659 3.966347 4.092032 10.983483 4.115275 45 H 2.499606 4.181590 2.757099 9.226326 3.733250 46 H 5.616738 6.922440 2.988373 9.630098 6.632279 47 H 6.621222 7.907316 3.466603 10.528607 7.723573 48 H 6.082935 6.931983 4.178298 11.320468 6.979501 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368275 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876126 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965325 2.520204 1.502949 2.479451 17 C 7.199322 4.781318 4.814831 3.912039 4.671490 18 C 6.650005 4.379671 4.270402 3.668769 4.344784 19 C 10.340000 8.969264 8.934648 8.918502 9.256073 20 C 7.357542 5.361036 5.284903 4.931626 5.474775 21 C 8.350054 6.404421 6.529801 6.143835 6.764959 22 C 9.225839 7.485398 7.597318 7.341609 7.879000 23 C 9.221976 7.678024 7.633455 7.540952 7.927163 24 C 8.330899 6.832268 6.601541 6.595637 6.864927 25 C 7.356115 5.632161 5.345024 5.233721 5.555887 26 C 3.298953 2.513351 1.523504 2.534425 2.996705 27 C 3.692845 3.577505 2.531400 3.620877 3.664962 28 C 4.364697 4.718063 3.806380 4.768734 4.660625 29 C 4.694485 5.077069 4.349244 5.121833 5.100186 30 C 4.385033 4.390930 3.847890 4.419905 4.641342 31 C 3.694947 3.108595 2.562016 3.122309 3.617982 32 H 3.127292 4.449468 5.211948 6.614539 7.613452 33 H 1.081274 2.862499 3.565361 4.867866 5.896549 34 H 4.319609 2.641006 1.922197 2.495932 3.092946 35 H 4.923270 2.742589 2.168246 1.093959 2.155181 36 H 8.120561 5.739823 5.874176 4.948420 5.670949 37 H 8.597330 6.555507 6.819622 6.309422 7.043486 38 H 10.066363 8.347899 8.559983 8.273917 8.859048 39 H 8.575990 7.290266 6.944084 7.072388 7.207158 40 H 6.800477 5.141244 4.625510 4.606918 4.781929 41 H 3.958448 3.814231 2.720998 3.861317 3.816823 42 H 5.527209 6.124726 5.433032 6.173279 6.065529 43 H 5.046052 5.072061 4.696866 5.094051 5.354546 44 H 2.737168 1.091734 2.187178 2.822342 4.230730 45 H 3.304063 1.091687 2.177098 2.725871 4.169095 46 H 6.037630 4.212890 2.775799 2.166054 1.092270 47 H 6.835514 4.711342 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824821 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736601 6.609416 5.698430 0.000000 20 C 3.594176 2.534729 1.469018 4.229537 0.000000 21 C 4.719887 3.028172 2.501874 3.717027 1.401721 22 C 5.975391 4.405040 3.772714 2.451637 2.423069 23 C 6.323328 5.205046 4.268914 1.429534 2.800005 24 C 5.539161 4.940818 3.761741 2.452864 2.422912 25 C 4.155851 3.760967 2.484479 3.718940 1.401057 26 C 3.860924 6.241456 5.756235 10.303388 6.767302 27 C 4.871779 7.237145 6.558569 10.544729 7.379527 28 C 6.126220 8.528824 7.910998 11.881646 8.759516 29 C 6.573416 8.982524 8.552615 12.926351 9.551940 30 C 5.866608 8.207758 7.960502 12.739920 9.094976 31 C 4.524248 6.845510 6.606872 11.496175 7.764936 32 H 6.725864 7.877743 6.987797 8.813958 7.070894 33 H 5.727966 7.630215 7.210913 11.262521 8.065104 34 H 2.456059 4.205526 3.190601 7.111629 3.797165 35 H 2.118325 4.257905 4.329101 9.800717 5.699421 36 H 3.490890 1.080445 2.213721 6.603312 2.937508 37 H 4.826293 2.740802 2.728041 4.582951 2.161411 38 H 6.864649 5.070207 4.647975 2.671216 3.407150 39 H 6.181639 5.880388 4.631824 2.673887 3.406765 40 H 3.774270 4.029577 2.682802 4.594297 2.149949 41 H 4.890214 7.137727 6.282737 9.783462 6.917244 42 H 7.638275 10.049650 9.629616 13.945274 10.622946 43 H 6.510043 8.764536 8.659184 13.630699 9.868274 44 H 3.390485 5.145702 5.013303 9.889696 6.133426 45 H 2.544600 3.911664 3.527762 8.134139 4.477008 46 H 2.764363 4.799045 4.188166 8.566979 5.082375 47 H 2.690587 4.481871 4.391372 9.420247 5.574250 48 H 3.434103 5.704703 5.401274 10.236049 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424587 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038607 9.082125 9.040803 7.933321 6.720641 27 C 8.709896 9.620532 9.380321 8.159964 7.072467 28 C 10.092788 11.004234 10.740707 9.499034 8.435225 29 C 10.848357 11.859515 11.722819 10.536133 9.391044 30 C 10.325778 11.436403 11.462141 10.369929 9.136572 31 C 8.970671 10.104618 10.190677 9.150102 7.885565 32 H 7.840361 8.285855 8.018270 7.258131 6.753702 33 H 9.088093 10.046865 10.095832 9.184219 8.130602 34 H 5.124169 6.015107 5.859970 4.742179 3.554200 35 H 6.800230 8.070056 8.399887 7.542157 6.167022 36 H 2.929707 4.249391 5.271431 5.282838 4.286893 37 H 1.085299 2.133443 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265336 9.061316 8.689750 7.417598 6.431391 42 H 11.926130 12.926465 12.761288 11.554241 10.430777 43 H 11.052192 12.215070 12.324289 11.278340 10.012389 44 H 7.098572 8.256954 8.569981 7.791019 6.554288 45 H 5.418197 6.521686 6.823478 6.103174 4.910165 46 H 6.438660 7.423647 7.301248 6.143067 4.914297 47 H 6.771785 7.924889 8.077512 7.111246 5.801528 48 H 7.828307 8.929712 8.929467 7.816224 6.535090 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654297 5.645103 6.483824 7.257131 7.265024 33 H 3.118531 3.594316 4.004599 4.031074 3.601442 34 H 3.194575 3.607868 4.993090 5.875140 5.633381 35 H 2.758099 4.036574 4.993670 5.047800 4.094466 36 H 7.295129 8.312990 9.599298 10.021859 9.202089 37 H 8.338144 9.150197 10.519400 11.160757 10.513853 38 H 10.060638 10.644273 12.029939 12.855634 12.386495 39 H 8.159269 8.201713 9.487551 10.617615 10.592934 40 H 5.900326 6.136301 7.476977 8.482157 8.319582 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971582 4.907408 4.962243 4.031718 45 H 3.458956 4.487682 5.711456 6.130628 5.424677 46 H 3.320376 3.653667 4.738858 5.444905 5.226987 47 H 4.006635 4.726722 5.642014 5.964143 5.410571 48 H 2.663787 3.188632 3.929214 4.240284 3.854505 31 32 33 34 35 31 C 0.000000 32 H 6.514546 0.000000 33 H 3.113090 4.158739 0.000000 34 H 4.433457 4.937913 4.899511 0.000000 35 H 2.823115 7.116703 4.801457 3.496261 0.000000 36 H 7.842290 8.677261 8.559014 5.246697 5.201356 37 H 9.136175 8.297898 9.273522 5.652433 6.812389 38 H 11.039092 9.039984 10.892957 7.038724 8.940030 39 H 9.449517 7.313844 9.450635 5.027407 8.081429 40 H 7.127287 6.394593 7.532496 2.767097 5.623232 41 H 3.368335 5.285895 4.134749 3.165039 4.518033 42 H 3.389608 8.044773 4.798038 6.928784 6.055453 43 H 2.134963 8.059016 4.132741 6.554556 4.565497 44 H 2.791907 5.150434 2.706500 3.631943 2.574910 45 H 4.098061 4.579260 3.799997 2.544908 3.017898 46 H 4.248060 7.374730 6.209540 2.666758 3.061480 47 H 4.429976 8.567315 6.828812 3.905826 2.517678 48 H 3.069203 7.874701 5.717746 3.760578 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310159 0.000000 38 H 4.711476 2.459583 0.000000 39 H 6.297343 4.956761 4.300709 0.000000 40 H 4.757466 4.296997 4.956641 2.475663 0.000000 41 H 8.214717 8.816721 10.106710 7.357336 5.450502 42 H 11.084969 12.244102 13.927749 11.594664 9.501871 43 H 9.709105 11.156561 13.133677 11.554010 9.237520 44 H 6.037537 7.109352 9.066308 8.305713 6.107515 45 H 4.817811 5.517130 7.341657 6.676249 4.594676 46 H 5.810668 6.875695 8.450142 6.369318 4.032650 47 H 5.372543 6.960225 8.855905 7.529341 5.142444 48 H 6.701201 8.108442 9.920197 8.081971 5.695520 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456333 5.961567 4.511423 0.000000 45 H 4.563516 7.189301 6.073255 1.774091 0.000000 46 H 3.492817 6.401562 6.062542 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816771 48 H 3.550840 5.138574 4.553023 4.418676 4.730496 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312743 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436055713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000019 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2270 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2792 369. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000096 -0.000001134 -0.000000879 2 9 -0.000000036 -0.000000341 -0.000000287 3 9 0.000001092 0.000001368 0.000000555 4 8 0.000000250 0.000000339 0.000000060 5 7 -0.000000647 0.000000272 0.000000302 6 7 -0.000000790 0.000000413 0.000000890 7 7 -0.000000916 0.000000709 0.000000903 8 7 0.000000090 -0.000000411 -0.000000297 9 7 -0.000000220 0.000000155 0.000000168 10 6 -0.000001176 0.000000851 0.000001125 11 6 -0.000000810 0.000000706 0.000001107 12 6 -0.000000566 -0.000000262 0.000000161 13 6 0.000000132 0.000000237 -0.000000014 14 6 0.000000236 -0.000000492 -0.000000395 15 6 0.000000966 -0.000000168 -0.000000577 16 6 0.000000127 -0.000000537 -0.000000548 17 6 -0.000000273 -0.000001104 -0.000000773 18 6 -0.000000072 -0.000000673 -0.000000526 19 6 -0.000000183 -0.000000183 0.000000220 20 6 -0.000000115 -0.000000534 -0.000000268 21 6 -0.000000466 -0.000000732 -0.000000502 22 6 -0.000000425 -0.000000628 -0.000000229 23 6 -0.000000262 -0.000000103 -0.000000111 24 6 0.000000115 0.000000077 -0.000000072 25 6 0.000000099 -0.000000108 -0.000000126 26 6 0.000000330 0.000000273 0.000000148 27 6 0.000000604 0.000000747 0.000000280 28 6 0.000000681 0.000000954 0.000000515 29 6 0.000000673 0.000000767 0.000000243 30 6 0.000000408 0.000000310 0.000000035 31 6 0.000000187 0.000000111 0.000000054 32 1 -0.000001160 0.000000987 0.000001291 33 1 -0.000000752 0.000000438 0.000000706 34 1 0.000000158 0.000000194 0.000000096 35 1 0.000000171 -0.000000580 -0.000000545 36 1 -0.000000359 -0.000001427 -0.000000914 37 1 -0.000000650 -0.000001087 -0.000000565 38 1 -0.000000687 -0.000000817 -0.000000299 39 1 0.000000323 0.000000385 0.000000184 40 1 0.000000347 0.000000121 -0.000000084 41 1 0.000000672 0.000000908 0.000000395 42 1 0.000000809 0.000000930 0.000000353 43 1 0.000000310 0.000000133 -0.000000045 44 1 -0.000000581 -0.000000275 0.000000061 45 1 -0.000000605 -0.000000219 0.000000115 46 1 0.000001011 0.000000017 -0.000000479 47 1 0.000001014 -0.000000521 -0.000000890 48 1 0.000001044 -0.000000067 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 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 0.000000152 RMS 0.000000040 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= -3.82D-11 DEPred=-1.53D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.64520415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 0.00000 -0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 0.00000 0.00000 2.54762 R8 2.54424 -0.00000 0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49263 -0.00000 0.00000 -0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 0.00000 0.00000 2.46270 R14 2.60266 -0.00000 0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 0.00000 0.00000 -0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 0.00000 0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 0.00000 0.00000 2.70143 R33 2.64887 -0.00000 0.00000 -0.00000 -0.00000 2.64887 R34 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R35 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64835 0.00000 0.00000 -0.00000 -0.00000 2.64835 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 0.00000 0.00000 2.64640 R40 2.61857 0.00000 0.00000 -0.00000 -0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R43 2.63586 0.00000 0.00000 0.00000 0.00000 2.63586 R44 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R48 2.62806 -0.00000 0.00000 -0.00000 -0.00000 2.62806 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61684 0.00000 0.00000 0.00000 0.00000 2.61684 R51 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 A1 1.56385 -0.00000 0.00000 0.00000 0.00000 1.56385 A2 1.86224 -0.00000 0.00000 0.00000 0.00000 1.86224 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A5 2.26299 0.00000 0.00000 -0.00000 -0.00000 2.26299 A6 1.78584 -0.00000 0.00000 -0.00000 -0.00000 1.78584 A7 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 A8 1.96123 0.00000 0.00000 -0.00000 -0.00000 1.96123 A9 2.01239 0.00000 0.00000 0.00000 0.00000 2.01239 A10 2.12075 -0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 -0.00000 0.00000 -0.00000 -0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20880 -0.00000 0.00000 0.00000 0.00000 2.20880 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A19 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A20 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A21 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A22 1.92632 -0.00000 0.00000 -0.00000 -0.00000 1.92631 A23 1.86941 -0.00000 0.00000 -0.00000 -0.00000 1.86940 A24 1.90983 -0.00000 0.00000 0.00000 0.00000 1.90983 A25 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A26 1.92535 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 0.00000 0.00000 -0.00000 -0.00000 1.94386 A28 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92822 A29 1.88480 -0.00000 0.00000 0.00000 0.00000 1.88480 A30 1.91142 0.00000 0.00000 0.00000 0.00000 1.91143 A31 1.90451 -0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A33 1.92111 0.00000 0.00000 0.00000 0.00000 1.92111 A34 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A35 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A36 1.89777 -0.00000 0.00000 -0.00000 -0.00000 1.89777 A37 1.89444 -0.00000 0.00000 -0.00000 -0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 -0.00000 0.00000 0.00000 0.00000 1.98197 A40 2.13898 -0.00000 0.00000 0.00000 0.00000 2.13899 A41 2.16198 0.00000 0.00000 -0.00000 -0.00000 2.16198 A42 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A43 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A44 2.24680 -0.00000 0.00000 -0.00000 -0.00000 2.24680 A45 1.98998 -0.00000 0.00000 0.00000 0.00000 1.98998 A46 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A47 2.20516 -0.00000 0.00000 -0.00000 -0.00000 2.20516 A48 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A49 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09732 A53 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A54 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A55 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A58 2.09725 0.00000 0.00000 -0.00000 -0.00000 2.09725 A59 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A60 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A61 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A62 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A63 2.10813 0.00000 0.00000 -0.00000 -0.00000 2.10812 A64 2.08101 -0.00000 0.00000 -0.00000 -0.00000 2.08101 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 0.00000 0.00000 -0.00000 -0.00000 2.09483 A70 2.08522 0.00000 0.00000 0.00000 0.00000 2.08522 A71 2.10313 -0.00000 0.00000 -0.00000 -0.00000 2.10313 A72 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A73 2.07601 -0.00000 0.00000 -0.00000 -0.00000 2.07601 A74 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A75 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 A76 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A77 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A78 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A79 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A80 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A81 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A82 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14375 -0.00000 0.00000 -0.00000 -0.00000 3.14374 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 3.11795 0.00000 0.00000 0.00001 0.00001 3.11795 D3 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 -0.00000 0.00000 0.00000 0.00000 -3.11004 D5 1.22780 -0.00000 0.00000 0.00000 0.00000 1.22780 D6 -0.88148 0.00000 0.00000 0.00000 0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 0.00000 0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D9 3.10636 -0.00000 0.00000 0.00000 0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 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-0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.616456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961287 7.972145 6.683888 2 9 0 -2.022718 10.800284 2.799956 3 9 0 2.363364 9.401677 -0.057873 4 8 0 1.083670 8.433647 4.451400 5 7 0 1.115800 11.188036 5.100697 6 7 0 2.092484 10.915206 5.989031 7 7 0 2.736811 12.567192 4.584379 8 7 0 -0.483743 7.382290 6.488683 9 7 0 3.757606 4.217034 11.984184 10 6 0 3.038565 11.767000 5.638111 11 6 0 1.518605 12.169526 4.271782 12 6 0 -0.113288 10.433297 5.104931 13 6 0 -0.057445 9.194437 4.170708 14 6 0 -1.348431 8.333689 4.370285 15 6 0 -1.349778 7.107165 3.450946 16 6 0 -1.467936 7.888966 5.800947 17 6 0 -2.181498 7.280203 8.044549 18 6 0 -0.860940 7.037300 7.767576 19 6 0 2.977490 4.699677 11.271012 20 6 0 0.126035 6.446913 8.681544 21 6 0 -0.110906 6.377414 10.061344 22 6 0 0.818114 5.803923 10.912878 23 6 0 2.015368 5.291658 10.394971 24 6 0 2.267373 5.364761 9.019360 25 6 0 1.329197 5.937568 8.175649 26 6 0 0.054297 9.652226 2.721913 27 6 0 1.172048 9.309958 1.960960 28 6 0 1.278450 9.746384 0.649449 29 6 0 0.303700 10.525245 0.045850 30 6 0 -0.815978 10.874531 0.793109 31 6 0 -0.919921 10.436967 2.102816 32 1 0 3.979974 11.816137 6.168288 33 1 0 0.898765 12.558108 3.475569 34 1 0 0.937438 8.020063 5.322184 35 1 0 -2.212720 8.960730 4.132439 36 1 0 -2.731542 7.071931 8.950879 37 1 0 -1.022417 6.792074 10.479769 38 1 0 0.628992 5.756741 11.979932 39 1 0 3.195410 4.970035 8.619770 40 1 0 1.519390 5.989282 7.109469 41 1 0 1.954082 8.706427 2.404514 42 1 0 0.422942 10.848265 -0.982148 43 1 0 -1.610939 11.481367 0.373715 44 1 0 -0.936752 11.089832 4.817267 45 1 0 -0.268735 10.108205 6.135432 46 1 0 -0.459626 6.501012 3.633323 47 1 0 -2.235846 6.493273 3.632622 48 1 0 -1.352883 7.413209 2.401905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895325 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643131 4.240033 4.786256 0.000000 5 N 5.428728 3.910761 5.599852 2.830067 0.000000 6 N 5.889401 5.207523 6.239326 3.088714 1.348142 7 N 7.615164 5.381380 5.631203 4.453848 2.190054 8 N 2.554263 5.259071 7.418985 2.777166 4.355312 9 N 9.345455 12.692571 13.184672 9.037289 10.146744 10 C 7.175848 5.882708 6.204425 4.042418 2.078711 11 C 6.595885 4.072108 5.207736 3.765398 1.346356 12 C 4.081847 3.015545 5.818298 2.420415 1.442326 13 C 4.030183 2.884441 4.876900 1.399904 2.493155 14 C 2.843375 3.000781 5.875934 2.435505 3.840994 15 C 3.714441 3.809956 5.600359 2.946546 5.045222 16 C 1.736837 4.217760 7.161908 2.937455 4.248518 17 C 1.714133 6.318380 9.529200 4.990237 5.899966 18 C 2.541608 6.339323 8.787723 4.090026 5.314918 19 C 8.186564 11.574898 12.281270 8.002262 9.145353 20 C 3.981020 7.626405 9.492822 4.770565 6.023317 21 C 4.698409 8.714617 10.847429 6.093158 7.018184 22 C 6.072019 9.942507 11.648562 6.981165 7.928350 23 C 6.761970 10.214467 11.237229 6.787208 7.975327 24 C 6.292199 9.307565 9.934891 5.628985 7.112846 25 C 4.977259 7.986201 8.992243 4.490070 6.088373 26 C 5.254871 2.374472 3.622399 2.352800 3.023924 27 C 6.417184 3.623743 2.345918 2.641595 3.659002 28 C 7.585365 4.078370 1.340210 4.026916 4.681712 29 C 7.825727 3.615655 2.348484 4.938826 5.162390 30 C 6.908507 2.342898 3.605784 4.790581 4.731317 31 C 5.588269 1.354314 4.064524 3.680151 3.700751 32 H 7.951304 6.957724 6.870816 4.772580 3.120538 33 H 6.798851 3.475840 4.959165 4.242360 2.136643 34 H 4.129963 4.780563 5.734731 0.975039 3.180712 35 H 2.836820 2.279379 6.220425 3.353466 4.120371 36 H 2.449982 7.227509 10.608647 6.054372 6.824094 37 H 4.422725 8.720428 11.371695 6.593299 7.268485 38 H 6.770982 10.804668 12.696549 8.003209 8.778373 39 H 7.117951 9.751455 9.779224 5.816473 7.441249 40 H 4.918265 7.366421 7.982952 3.637321 5.587942 41 H 6.558435 4.511712 2.591184 2.240930 3.759056 42 H 8.859638 4.504206 2.590779 5.982506 6.131599 43 H 7.345500 2.553445 4.506269 5.759951 5.464935 44 H 4.159686 2.309265 6.124347 3.357273 2.074354 45 H 3.480430 3.831557 6.766399 2.732966 2.038050 46 H 4.210521 4.649891 5.477961 2.605012 5.157844 47 H 3.467499 4.391936 6.575052 3.931238 5.952275 48 H 4.608119 3.475543 4.880062 3.343428 5.256158 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400919 6.393868 0.000000 9 N 9.142210 11.203762 7.629444 0.000000 10 C 1.320518 1.357098 5.688216 9.888966 0.000000 11 C 2.202635 1.319045 5.642843 11.302053 2.083065 12 C 2.424727 3.598270 3.370556 10.047381 3.463701 13 C 3.299930 4.399371 2.972981 10.018961 4.284464 14 C 4.596136 5.887070 2.477994 10.049374 5.713208 15 C 5.726450 6.913522 3.170735 10.356369 6.764268 16 C 4.676547 6.406695 1.303203 8.889420 5.947622 17 C 5.975393 8.007172 2.305106 7.757364 7.291869 18 C 5.188843 7.325044 1.377267 6.860368 6.489286 19 C 8.204594 10.327962 6.484383 1.161955 9.037719 20 C 5.575141 7.814137 2.460772 5.391484 6.785915 21 C 6.483071 8.741853 3.729971 4.830108 7.650607 22 C 7.210652 9.459023 4.874379 3.508066 8.265098 23 C 7.144407 9.338997 5.086785 2.591488 8.099673 24 C 6.326209 8.471390 4.247751 3.511161 7.281225 25 C 5.490062 7.670106 2.867024 4.833461 6.583564 26 C 4.052578 4.377407 4.430649 11.359819 4.677856 27 C 4.432763 4.465467 5.192092 11.536378 4.800249 28 C 5.526295 5.056427 6.541477 12.852866 5.662831 29 C 6.218779 5.539659 7.211680 13.937245 6.347821 30 C 5.954696 5.464534 6.689222 13.801453 6.255241 31 C 4.940240 4.905885 5.362568 12.578087 5.471464 32 H 2.099149 2.149024 6.299716 9.571858 1.081551 33 H 3.231344 2.146615 6.146485 12.253286 3.143435 34 H 3.187581 4.945552 1.946080 8.173042 4.307445 35 H 5.079537 6.140739 3.321554 10.945197 6.141514 36 H 6.842115 8.897590 3.348333 7.711059 8.143233 37 H 6.846135 9.068595 4.070294 5.634068 8.042582 38 H 8.040054 10.272262 5.833901 3.486968 9.063551 39 H 6.594110 8.614609 4.888422 3.493188 7.423855 40 H 5.084146 7.150322 2.517615 5.649187 6.152627 41 H 4.212674 4.502220 4.937283 10.732075 4.582506 42 H 7.168625 6.268566 8.285431 14.940514 7.177283 43 H 6.750382 6.149117 7.447539 14.710364 7.029463 44 H 3.252660 3.966345 4.092031 10.983490 4.115275 45 H 2.499608 4.181590 2.757104 9.226333 3.733251 46 H 5.616737 6.922446 2.988363 9.630082 6.632281 47 H 6.621224 7.907317 3.466598 10.528596 7.723575 48 H 6.082929 6.931980 4.178291 11.320455 6.979495 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368279 1.552632 0.000000 14 C 4.789910 2.544334 1.564405 0.000000 15 C 5.876129 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965321 2.520202 1.502948 2.479452 17 C 7.199306 4.781302 4.814825 3.912039 4.671497 18 C 6.650004 4.379664 4.270399 3.668768 4.344783 19 C 10.340030 8.969273 8.934653 8.918502 9.256062 20 C 7.357551 5.361035 5.284903 4.931625 5.474771 21 C 8.350024 6.404390 6.529783 6.143829 6.764961 22 C 9.225819 7.485376 7.597305 7.341605 7.879000 23 C 9.222000 7.678030 7.633459 7.540951 7.927153 24 C 8.330965 6.832302 6.601562 6.595640 6.864910 25 C 7.356178 5.632198 5.345047 5.233725 5.555870 26 C 3.298953 2.513351 1.523503 2.534426 2.996707 27 C 3.692849 3.577504 2.531399 3.620878 3.664964 28 C 4.364698 4.718062 3.806380 4.768735 4.660628 29 C 4.694481 5.077069 4.349244 5.121834 5.100190 30 C 4.385026 4.390930 3.847890 4.419906 4.641345 31 C 3.694940 3.108596 2.562016 3.122310 3.617985 32 H 3.127292 4.449468 5.211946 6.614541 7.613451 33 H 1.081274 2.862498 3.565366 4.867866 5.896553 34 H 4.319623 2.641008 1.922198 2.495931 3.092940 35 H 4.923269 2.742592 2.168247 1.093959 2.155181 36 H 8.120540 5.739804 5.874170 4.948421 5.670959 37 H 8.597261 6.555448 6.819588 6.309410 7.043494 38 H 10.066321 8.347862 8.559962 8.273910 8.859051 39 H 8.576091 7.290322 6.944119 7.072395 7.207135 40 H 6.800579 5.141311 4.625554 4.606926 4.781902 41 H 3.958457 3.814230 2.720998 3.861318 3.816825 42 H 5.527204 6.124726 5.433032 6.173280 6.065533 43 H 5.046042 5.072063 4.696866 5.094052 5.354550 44 H 2.737165 1.091734 2.187177 2.822339 4.230729 45 H 3.304061 1.091687 2.177099 2.725875 4.169097 46 H 6.037638 4.212890 2.775801 2.166054 1.092269 47 H 6.835516 4.711342 3.511589 2.172276 1.093154 48 H 5.862119 4.238382 2.824818 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609413 5.698429 0.000000 20 C 3.594175 2.534728 1.469018 4.229536 0.000000 21 C 4.719883 3.028175 2.501873 3.717027 1.401720 22 C 5.975389 4.405042 3.772713 2.451637 2.423069 23 C 6.323327 5.205044 4.268913 1.429535 2.800005 24 C 5.539163 4.940813 3.761741 2.452864 2.422912 25 C 4.155853 3.760962 2.484479 3.718940 1.401057 26 C 3.860923 6.241452 5.756233 10.303393 6.767302 27 C 4.871779 7.237142 6.558568 10.544733 7.379527 28 C 6.126220 8.528821 7.910997 11.881650 8.759516 29 C 6.573416 8.982521 8.552613 12.926355 9.551940 30 C 5.866608 8.207753 7.960500 12.739924 9.094976 31 C 4.524246 6.845504 6.606870 11.496179 7.764935 32 H 6.725870 7.877740 6.987808 8.814010 7.070917 33 H 5.727962 7.630195 7.210909 11.262547 8.065110 34 H 2.456058 4.205523 3.190600 7.111633 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213720 6.603307 2.937505 37 H 4.826286 2.740809 2.728039 4.582952 2.161410 38 H 6.864645 5.070211 4.647975 2.671216 3.407150 39 H 6.181643 5.880382 4.631824 2.673887 3.406765 40 H 3.774274 4.029569 2.682800 4.594298 2.149949 41 H 4.890215 7.137726 6.282736 9.783466 6.917244 42 H 7.638275 10.049648 9.629615 13.945278 10.622946 43 H 6.510042 8.764531 8.659181 13.630704 9.868274 44 H 3.390476 5.145679 5.013291 9.889702 6.133421 45 H 2.544599 3.911647 3.527755 8.134146 4.477006 46 H 2.764362 4.799051 4.188163 8.566964 5.082367 47 H 2.690591 4.481887 4.391375 9.420237 5.574248 48 H 3.434104 5.704710 5.401273 10.236037 6.523403 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413132 2.787739 2.411104 1.385688 0.000000 26 C 8.038590 9.082112 9.040806 7.933341 6.720661 27 C 8.709880 9.620519 9.380324 8.159983 7.072487 28 C 10.092772 11.004221 10.740710 9.499053 8.435244 29 C 10.848341 11.859502 11.722821 10.536151 9.391062 30 C 10.325762 11.436391 11.462144 10.369948 9.136590 31 C 8.970655 10.104606 10.190681 9.150120 7.885584 32 H 7.840338 8.285844 8.018314 7.258227 6.753791 33 H 9.088061 10.046845 10.095852 9.184277 8.130657 34 H 5.124154 6.015095 5.859974 4.742200 3.554226 35 H 6.800224 8.070052 8.399888 7.542163 6.167028 36 H 2.929713 4.249394 5.271426 5.282828 4.286883 37 H 1.085299 2.133444 3.389185 3.872046 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871767 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871959 3.395172 2.144105 1.084245 41 H 8.265320 9.061303 8.689753 7.417619 6.431412 42 H 11.926115 12.926453 12.761291 11.554259 10.430795 43 H 11.052176 12.215058 12.324292 11.278358 10.012407 44 H 7.098538 8.256928 8.569984 7.791049 6.554318 45 H 5.418163 6.521661 6.823483 6.103207 4.910202 46 H 6.438659 7.423643 7.301234 6.143044 4.914274 47 H 6.771799 7.924898 8.077504 7.111222 5.801503 48 H 7.828306 8.929709 8.929457 7.816208 6.535074 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383271 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654286 5.645086 6.483802 7.257109 7.265006 33 H 3.118537 3.594330 4.004611 4.031080 3.601439 34 H 3.194574 3.607867 4.993088 5.875139 5.633380 35 H 2.758100 4.036574 4.993670 5.047799 4.094465 36 H 7.295124 8.312987 9.599296 10.021856 9.202084 37 H 8.338112 9.150165 10.519370 11.160726 10.513822 38 H 10.060616 10.644251 12.029917 12.855612 12.386473 39 H 8.159302 8.201748 9.487584 10.617647 10.592965 40 H 5.900365 6.136341 7.477014 8.482192 8.319616 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727526 3.971584 4.907411 4.962247 4.031723 45 H 3.458956 4.487680 5.711454 6.130629 5.424679 46 H 3.320382 3.653674 4.738866 5.444913 5.226994 47 H 4.006636 4.726723 5.642015 5.964145 5.410572 48 H 2.663787 3.188631 3.929214 4.240287 3.854510 31 32 33 34 35 31 C 0.000000 32 H 6.514533 0.000000 33 H 3.113087 4.158738 0.000000 34 H 4.433457 4.937924 4.899524 0.000000 35 H 2.823115 7.116705 4.801453 3.496261 0.000000 36 H 7.842284 8.677255 8.558989 5.246694 5.201356 37 H 9.136142 8.297831 9.273452 5.652404 6.812377 38 H 11.039071 9.039944 10.892914 7.038706 8.940024 39 H 9.449549 7.313987 9.450726 5.027442 8.081438 40 H 7.127322 6.394727 7.532588 2.767151 5.623242 41 H 3.368335 5.285880 4.134767 3.165037 4.518034 42 H 3.389609 8.044749 4.798042 6.928783 6.055452 43 H 2.134963 8.058999 4.132733 6.554556 4.565497 44 H 2.791910 5.150434 2.706494 3.631944 2.574910 45 H 4.098064 4.579262 3.799994 2.544909 3.017907 46 H 4.248066 7.374730 6.209551 2.666750 3.061480 47 H 4.429977 8.567316 6.828813 3.905822 2.517676 48 H 3.069206 7.874693 5.717750 3.760568 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.310180 0.000000 38 H 4.711484 2.459585 0.000000 39 H 6.297330 4.956762 4.300709 0.000000 40 H 4.757451 4.296996 4.956641 2.475664 0.000000 41 H 8.214715 8.816691 10.106688 7.357372 5.450545 42 H 11.084967 12.244071 13.927728 11.594696 9.501904 43 H 9.709100 11.156530 13.133656 11.554041 9.237551 44 H 6.037512 7.109289 9.066267 8.305763 6.107572 45 H 4.817792 5.517066 7.341616 6.676302 4.594743 46 H 5.810676 6.875701 8.450143 6.369288 4.032613 47 H 5.372561 6.960252 8.855923 7.529305 5.142400 48 H 6.701211 8.108446 9.920198 8.081950 5.695497 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456335 5.961572 4.511428 0.000000 45 H 4.563512 7.189301 6.073259 1.774091 0.000000 46 H 3.492823 6.401570 6.062549 4.763050 4.394181 47 H 4.895079 6.879768 5.990999 4.921320 4.816775 48 H 3.550836 5.138578 4.553028 4.418677 4.730498 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312746 0.0724250 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0434931830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3012 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3050 2474. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000241 -0.000001169 -0.000000792 2 9 -0.000000068 -0.000000315 -0.000000174 3 9 0.000000983 0.000001385 0.000000630 4 8 0.000000252 0.000000367 0.000000309 5 7 -0.000000668 0.000000205 0.000001030 6 7 -0.000000993 0.000000593 0.000000345 7 7 -0.000000854 0.000001163 0.000001357 8 7 0.000000069 -0.000000377 -0.000000303 9 7 -0.000000331 0.000000093 0.000000168 10 6 -0.000000922 0.000000556 0.000001180 11 6 -0.000000995 0.000000109 0.000000500 12 6 -0.000000357 0.000000184 0.000000198 13 6 0.000000134 -0.000000106 0.000000023 14 6 0.000000369 -0.000000248 -0.000000498 15 6 0.000000827 -0.000000241 -0.000000618 16 6 0.000000247 -0.000000669 -0.000000387 17 6 -0.000000193 -0.000001144 -0.000000725 18 6 -0.000000077 -0.000000640 -0.000000651 19 6 0.000000027 -0.000000047 0.000000199 20 6 -0.000000196 -0.000000498 -0.000000346 21 6 -0.000000430 -0.000000815 -0.000000387 22 6 -0.000000680 -0.000000556 -0.000000261 23 6 -0.000000225 -0.000000227 -0.000000051 24 6 0.000000156 0.000000092 -0.000000088 25 6 0.000000090 -0.000000002 -0.000000194 26 6 0.000000264 0.000000324 0.000000038 27 6 0.000000576 0.000000734 0.000000324 28 6 0.000000834 0.000000956 0.000000298 29 6 0.000000674 0.000000738 0.000000290 30 6 0.000000376 0.000000324 0.000000071 31 6 0.000000237 0.000000074 -0.000000086 32 1 -0.000001115 0.000001015 0.000001328 33 1 -0.000000756 0.000000502 0.000000614 34 1 0.000000206 0.000000219 0.000000021 35 1 0.000000176 -0.000000532 -0.000000541 36 1 -0.000000410 -0.000001381 -0.000000953 37 1 -0.000000645 -0.000001168 -0.000000560 38 1 -0.000000704 -0.000000869 -0.000000304 39 1 0.000000376 0.000000424 0.000000169 40 1 0.000000405 0.000000133 -0.000000041 41 1 0.000000640 0.000000920 0.000000404 42 1 0.000000823 0.000000936 0.000000335 43 1 0.000000304 0.000000143 -0.000000039 44 1 -0.000000666 -0.000000309 0.000000062 45 1 -0.000000660 -0.000000316 -0.000000000 46 1 0.000001058 0.000000026 -0.000000455 47 1 0.000001044 -0.000000511 -0.000000881 48 1 0.000001042 -0.000000076 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 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 0.000000326 RMS 0.000000069 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -5.00D-12 DEPred=-1.62D-11 R= 3.09D-01 Trust test= 3.09D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.04690101D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33635442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 -0.00000 -0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 -0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 -0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 0.00000 0.00000 2.19578 R16 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 -0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 -0.00000 -0.00000 2.06308 R20 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R21 2.95630 -0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 -0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64835 0.00000 0.00000 0.00000 0.00000 2.64836 R38 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R39 2.64640 0.00000 0.00000 -0.00000 -0.00000 2.64640 R40 2.61857 0.00000 0.00000 0.00000 0.00000 2.61857 R41 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R42 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R43 2.63586 -0.00000 0.00000 -0.00000 -0.00000 2.63586 R44 2.63764 -0.00000 0.00000 0.00000 0.00000 2.63764 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R48 2.62806 0.00000 0.00000 0.00000 0.00000 2.62806 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61684 -0.00000 0.00000 -0.00000 -0.00000 2.61684 R51 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 A1 1.56385 -0.00000 0.00000 -0.00000 -0.00000 1.56385 A2 1.86224 0.00000 0.00000 -0.00000 -0.00000 1.86224 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 -0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 -0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 0.00000 0.00000 0.00000 0.00000 2.12075 A11 2.15002 0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85452 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92669 A19 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-5.262195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961305 7.972117 6.683882 2 9 0 -2.022711 10.800307 2.799965 3 9 0 2.363333 9.401642 -0.057892 4 8 0 1.083659 8.433638 4.451394 5 7 0 1.115827 11.188017 5.100699 6 7 0 2.092498 10.915176 5.989044 7 7 0 2.736871 12.567136 4.584383 8 7 0 -0.483748 7.382310 6.488690 9 7 0 3.757629 4.217090 11.984192 10 6 0 3.038599 11.766948 5.638126 11 6 0 1.518662 12.169488 4.271775 12 6 0 -0.113275 10.433301 5.104928 13 6 0 -0.057449 9.194438 4.170705 14 6 0 -1.348442 8.333706 4.370291 15 6 0 -1.349814 7.107184 3.450947 16 6 0 -1.467944 7.888976 5.800951 17 6 0 -2.181514 7.280174 8.044540 18 6 0 -0.860949 7.037297 7.767576 19 6 0 2.977510 4.699725 11.271018 20 6 0 0.126031 6.446920 8.681545 21 6 0 -0.110955 6.377323 10.061333 22 6 0 0.818072 5.803846 10.912868 23 6 0 2.015380 5.291691 10.394976 24 6 0 2.267430 5.364891 9.019378 25 6 0 1.329246 5.937684 8.175666 26 6 0 0.054289 9.652224 2.721909 27 6 0 1.172030 9.309940 1.960948 28 6 0 1.278429 9.746363 0.649436 29 6 0 0.303684 10.525236 0.045843 30 6 0 -0.815984 10.874537 0.793110 31 6 0 -0.919923 10.436976 2.102817 32 1 0 3.980004 11.816071 6.168312 33 1 0 0.898838 12.558075 3.475552 34 1 0 0.937429 8.020063 5.322183 35 1 0 -2.212725 8.960758 4.132454 36 1 0 -2.731563 7.071888 8.950864 37 1 0 -1.022511 6.791892 10.479750 38 1 0 0.628912 5.756586 11.979912 39 1 0 3.195508 4.970252 8.619798 40 1 0 1.519475 5.989470 7.109496 41 1 0 1.954060 8.706401 2.404499 42 1 0 0.422924 10.848252 -0.982156 43 1 0 -1.610940 11.481383 0.373720 44 1 0 -0.936727 11.089850 4.817261 45 1 0 -0.268731 10.108211 6.135428 46 1 0 -0.459664 6.501025 3.633310 47 1 0 -2.235884 6.493298 3.632635 48 1 0 -1.352931 7.413231 2.401907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895348 0.000000 3 F 8.709009 5.418579 0.000000 4 O 4.643139 4.240033 4.786258 0.000000 5 N 5.428764 3.910769 5.599864 2.830059 0.000000 6 N 5.889424 5.207529 6.239357 3.088713 1.348142 7 N 7.615202 5.381399 5.631218 4.453830 2.190054 8 N 2.554263 5.259069 7.418983 2.777162 4.355292 9 N 9.345458 12.692561 13.184667 9.037280 10.146695 10 C 7.175875 5.882721 6.204456 4.042409 2.078711 11 C 6.595929 4.072125 5.207731 3.765377 1.346356 12 C 4.081887 3.015542 5.818300 2.420415 1.442326 13 C 4.030199 2.884441 4.876901 1.399904 2.493155 14 C 2.843374 3.000781 5.875932 2.435505 3.840991 15 C 3.714415 3.809951 5.600353 2.946552 5.045222 16 C 1.736838 4.217765 7.161906 2.937455 4.248518 17 C 1.714132 6.318396 9.529201 4.990244 5.899991 18 C 2.541609 6.339330 8.787724 4.090029 5.314919 19 C 8.186568 11.574889 12.281264 8.002252 9.145307 20 C 3.981021 7.626405 9.492822 4.770563 6.023302 21 C 4.698408 8.714646 10.847457 6.093188 7.018238 22 C 6.072019 9.942528 11.648586 6.981188 7.928384 23 C 6.761974 10.214461 11.237224 6.787201 7.975288 24 C 6.292204 9.307532 9.934857 5.628942 7.112737 25 C 4.977264 7.986168 8.992209 4.490022 6.088265 26 C 5.254883 2.374472 3.622399 2.352801 3.023932 27 C 6.417190 3.623743 2.345918 2.641597 3.659011 28 C 7.585370 4.078370 1.340210 4.026918 4.681725 29 C 7.825735 3.615655 2.348484 4.938828 5.162404 30 C 6.908520 2.342898 3.605784 4.790582 4.731330 31 C 5.588285 1.354314 4.064524 3.680152 3.700762 32 H 7.951324 6.957738 6.870860 4.772575 3.120538 33 H 6.798904 3.475861 4.959138 4.242335 2.136643 34 H 4.129969 4.780562 5.734734 0.975039 3.180694 35 H 2.836823 2.279380 6.220426 3.353466 4.120369 36 H 2.449980 7.227526 10.608648 6.054380 6.824126 37 H 4.422722 8.720487 11.371748 6.593357 7.268604 38 H 6.770980 10.804705 12.696589 8.003248 8.778445 39 H 7.117957 9.751400 9.779163 5.816402 7.441085 40 H 4.918275 7.366363 7.982886 3.637224 5.587763 41 H 6.558437 4.511712 2.591184 2.240932 3.759062 42 H 8.859644 4.504206 2.590779 5.982508 6.131613 43 H 7.345514 2.553446 4.506270 5.759952 5.464948 44 H 4.159742 2.309259 6.124342 3.357273 2.074355 45 H 3.480467 3.831547 6.766404 2.732970 2.038050 46 H 4.210500 4.649883 5.477944 2.605015 5.157839 47 H 3.467456 4.391936 6.575047 3.931241 5.952274 48 H 4.608094 3.475535 4.880063 3.343442 5.256164 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400889 6.393840 0.000000 9 N 9.142145 11.203678 7.629445 0.000000 10 C 1.320518 1.357098 5.688184 9.888878 0.000000 11 C 2.202635 1.319046 5.642821 11.301990 2.083066 12 C 2.424726 3.598270 3.370548 10.047361 3.463700 13 C 3.299934 4.399368 2.972977 10.018952 4.284465 14 C 4.596131 5.887067 2.477996 10.049377 5.713203 15 C 5.726451 6.913519 3.170749 10.356394 6.764268 16 C 4.676539 6.406692 1.303202 8.889422 5.947614 17 C 5.975406 8.007195 2.305105 7.757368 7.291882 18 C 5.188831 7.325036 1.377267 6.860370 6.489271 19 C 8.204531 10.327882 6.484383 1.161955 9.037635 20 C 5.575111 7.814107 2.460772 5.391486 6.785879 21 C 6.483120 8.741903 3.729980 4.830108 7.650654 22 C 7.210679 9.459049 4.874385 3.508066 8.265121 23 C 7.144352 9.338931 5.086786 2.591488 8.099602 24 C 6.326072 8.471239 4.247745 3.511163 7.281064 25 C 5.489927 7.669965 2.867016 4.833463 6.583412 26 C 4.052593 4.377416 4.430647 11.359811 4.677872 27 C 4.432786 4.465475 5.192090 11.536371 4.800271 28 C 5.526323 5.056444 6.541476 12.852859 5.662860 29 C 6.218805 5.539684 7.211678 13.937238 6.347852 30 C 5.954717 5.464561 6.689220 13.801444 6.255269 31 C 4.940255 4.905904 5.362566 12.578078 5.471484 32 H 2.099149 2.149025 6.299679 9.571752 1.081551 33 H 3.231344 2.146615 6.146470 12.253231 3.143435 34 H 3.187564 4.945525 1.946076 8.173035 4.307422 35 H 5.079530 6.140742 3.321552 10.945196 6.141511 36 H 6.842134 8.897622 3.348333 7.711068 8.143254 37 H 6.846254 9.068724 4.070310 5.634065 8.042706 38 H 8.040126 10.272338 5.833910 3.486966 9.063624 39 H 6.593908 8.614382 4.888412 3.493191 7.423615 40 H 5.083930 7.150101 2.517599 5.649188 6.152391 41 H 4.212697 4.502218 4.937281 10.732069 4.582523 42 H 7.168653 6.268594 8.285430 14.940507 7.177318 43 H 6.750401 6.149147 7.447538 14.710356 7.029490 44 H 3.252659 3.966349 4.092031 10.983475 4.115276 45 H 2.499604 4.181590 2.757093 9.226317 3.733249 46 H 5.616738 6.922434 2.988384 9.630116 6.632275 47 H 6.621220 7.907315 3.466609 10.528620 7.723571 48 H 6.082939 6.931986 4.178305 11.320483 6.979506 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368272 1.552633 0.000000 14 C 4.789908 2.544333 1.564404 0.000000 15 C 5.876124 3.915065 2.558298 1.532824 0.000000 16 C 5.438840 2.965328 2.520205 1.502949 2.479450 17 C 7.199337 4.781333 4.814837 3.912038 4.671482 18 C 6.650004 4.379676 4.270404 3.668770 4.344786 19 C 10.339971 8.969254 8.934644 8.918504 9.256085 20 C 7.357532 5.361035 5.284903 4.931627 5.474780 21 C 8.350078 6.404445 6.529815 6.143840 6.764959 22 C 9.225852 7.485415 7.597329 7.341614 7.879003 23 C 9.221952 7.678016 7.633452 7.540953 7.927173 24 C 8.330842 6.832236 6.601524 6.595635 6.864944 25 C 7.356061 5.632129 5.345005 5.233719 5.555903 26 C 3.298953 2.513351 1.523504 2.534424 2.996703 27 C 3.692843 3.577506 2.531400 3.620876 3.664959 28 C 4.364698 4.718064 3.806380 4.768733 4.660622 29 C 4.694490 5.077070 4.349244 5.121833 5.100183 30 C 4.385041 4.390930 3.847890 4.419905 4.641339 31 C 3.694953 3.108595 2.562016 3.122309 3.617980 32 H 3.127293 4.449468 5.211949 6.614536 7.613452 33 H 1.081274 2.862499 3.565357 4.867866 5.896546 34 H 4.319597 2.641003 1.922197 2.495932 3.092952 35 H 4.923272 2.742587 2.168245 1.093959 2.155181 36 H 8.120579 5.739840 5.874183 4.948420 5.670940 37 H 8.597386 6.555554 6.819650 6.309431 7.043480 38 H 10.066396 8.347929 8.560001 8.273923 8.859047 39 H 8.575903 7.290217 6.944055 7.072384 7.207180 40 H 6.800389 5.141187 4.625473 4.606912 4.781954 41 H 3.958442 3.814233 2.720999 3.861316 3.816822 42 H 5.527214 6.124727 5.433033 6.173279 6.065525 43 H 5.046061 5.072061 4.696866 5.094051 5.354543 44 H 2.737171 1.091734 2.187178 2.822344 4.230731 45 H 3.304064 1.091687 2.177098 2.725868 4.169093 46 H 6.037623 4.212890 2.775797 2.166054 1.092270 47 H 6.835513 4.711341 3.511589 2.172277 1.093154 48 H 5.862119 4.238383 2.824823 2.172977 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227423 1.370981 0.000000 19 C 7.736602 6.609418 5.698431 0.000000 20 C 3.594176 2.534729 1.469018 4.229538 0.000000 21 C 4.719890 3.028169 2.501874 3.717027 1.401721 22 C 5.975393 4.405039 3.772714 2.451637 2.423070 23 C 6.323329 5.205048 4.268915 1.429535 2.800006 24 C 5.539160 4.940821 3.761742 2.452864 2.422913 25 C 4.155849 3.760971 2.484480 3.718941 1.401057 26 C 3.860925 6.241461 5.756237 10.303384 6.767302 27 C 4.871779 7.237147 6.558570 10.544726 7.379527 28 C 6.126220 8.528825 7.910999 11.881643 8.759516 29 C 6.573416 8.982527 8.552616 12.926348 9.551940 30 C 5.866610 8.207762 7.960504 12.739916 9.094977 31 C 4.524250 6.845516 6.606875 11.496171 7.764936 32 H 6.725858 7.877747 6.987786 8.813909 7.070872 33 H 5.727969 7.630233 7.210916 11.262497 8.065098 34 H 2.456058 4.205528 3.190602 7.111625 3.797165 35 H 2.118325 4.257905 4.329101 9.800716 5.699420 36 H 3.490890 1.080444 2.213721 6.603317 2.937510 37 H 4.826299 2.740795 2.728042 4.582951 2.161411 38 H 6.864652 5.070204 4.647976 2.671216 3.407151 39 H 6.181636 5.880393 4.631825 2.673888 3.406765 40 H 3.774266 4.029584 2.682803 4.594297 2.149950 41 H 4.890213 7.137728 6.282737 9.783459 6.917243 42 H 7.638275 10.049653 9.629617 13.945271 10.622947 43 H 6.510045 8.764542 8.659186 13.630696 9.868275 44 H 3.390493 5.145723 5.013312 9.889688 6.133429 45 H 2.544601 3.911680 3.527768 8.134131 4.477008 46 H 2.764364 4.799040 4.188171 8.566996 5.082385 47 H 2.690584 4.481856 4.391369 9.420259 5.574252 48 H 3.434103 5.704696 5.401276 10.236062 6.523415 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787006 2.424587 1.400413 0.000000 25 C 2.413131 2.787738 2.411104 1.385688 0.000000 26 C 8.038620 9.082135 9.040800 7.933305 6.720624 27 C 8.709909 9.620543 9.380319 8.159947 7.072450 28 C 10.092801 11.004245 10.740705 9.499018 8.435210 29 C 10.848370 11.859525 11.722816 10.536117 9.391029 30 C 10.325791 11.436414 11.462138 10.369914 9.136557 31 C 8.970685 10.104629 10.190675 9.150086 7.885549 32 H 7.840378 8.285860 8.018227 7.258045 6.753623 33 H 9.088118 10.046880 10.095812 9.184168 8.130554 34 H 5.124182 6.015116 5.859967 4.742161 3.554179 35 H 6.800234 8.070058 8.399887 7.542153 6.167017 36 H 2.929701 4.249388 5.271435 5.282846 4.286901 37 H 1.085299 2.133441 3.389184 3.872045 3.401358 38 H 2.147944 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144104 1.084245 41 H 8.265349 9.061327 8.689748 7.417581 6.431373 42 H 11.926143 12.926476 12.761286 11.554226 10.430763 43 H 11.052205 12.215080 12.324287 11.278326 10.012375 44 H 7.098599 8.256972 8.569976 7.790993 6.554261 45 H 5.418224 6.521705 6.823472 6.103144 4.910132 46 H 6.438662 7.423653 7.301263 6.143090 4.914320 47 H 6.771775 7.924884 8.077522 7.111268 5.801551 48 H 7.828308 8.929716 8.929479 7.816241 6.535105 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654305 5.645114 6.483840 7.257148 7.265038 33 H 3.118527 3.594306 4.004591 4.031072 3.601446 34 H 3.194575 3.607869 4.993091 5.875141 5.633381 35 H 2.758100 4.036575 4.993671 5.047801 4.094467 36 H 7.295134 8.312992 9.599300 10.021862 9.202094 37 H 8.338171 9.150222 10.519425 11.160782 10.513879 38 H 10.060656 10.644291 12.029958 12.855652 12.386512 39 H 8.159241 8.201685 9.487523 10.617588 10.592908 40 H 5.900293 6.136268 7.476947 8.482129 8.319555 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727522 3.971581 4.907406 4.962240 4.031716 45 H 3.458956 4.487684 5.711457 6.130628 5.424675 46 H 3.320370 3.653659 4.738850 5.444896 5.226980 47 H 4.006635 4.726720 5.642012 5.964142 5.410570 48 H 2.663787 3.188633 3.929214 4.240281 3.854502 31 32 33 34 35 31 C 0.000000 32 H 6.514556 0.000000 33 H 3.113094 4.158739 0.000000 34 H 4.433457 4.937902 4.899499 0.000000 35 H 2.823116 7.116700 4.801462 3.496260 0.000000 36 H 7.842296 8.677269 8.559036 5.246700 5.201355 37 H 9.136202 8.297953 9.273578 5.652457 6.812398 38 H 11.039110 9.040015 10.892991 7.038740 8.940034 39 H 9.449491 7.313718 9.450557 5.027378 8.081422 40 H 7.127259 6.394475 7.532418 2.767052 5.623225 41 H 3.368335 5.285905 4.134736 3.165040 4.518033 42 H 3.389608 8.044792 4.798036 6.928785 6.055454 43 H 2.134963 8.059030 4.132749 6.554556 4.565499 44 H 2.791905 5.150434 2.706504 3.631942 2.574911 45 H 4.098059 4.579259 3.799999 2.544907 3.017891 46 H 4.248054 7.374727 6.209531 2.666765 3.061480 47 H 4.429976 8.567311 6.828812 3.905829 2.517680 48 H 3.069200 7.874707 5.717744 3.760586 2.475657 36 37 38 39 40 36 H 0.000000 37 H 2.310141 0.000000 38 H 4.711470 2.459582 0.000000 39 H 6.297353 4.956761 4.300709 0.000000 40 H 4.757477 4.296998 4.956640 2.475662 0.000000 41 H 8.214718 8.816746 10.106728 7.357306 5.450466 42 H 11.084972 12.244127 13.927767 11.594638 9.501844 43 H 9.709111 11.156587 13.133695 11.553985 9.237494 44 H 6.037560 7.109402 9.066339 8.305669 6.107467 45 H 4.817829 5.517182 7.341689 6.676202 4.594619 46 H 5.810662 6.875692 8.450145 6.369348 4.032685 47 H 5.372525 6.960203 8.855893 7.529375 5.142483 48 H 6.701192 8.108440 9.920199 8.081993 5.695543 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456332 5.961565 4.511421 0.000000 45 H 4.563518 7.189301 6.073253 1.774091 0.000000 46 H 3.492810 6.401553 6.062536 4.763051 4.394183 47 H 4.895076 6.879766 5.990999 4.921325 4.816768 48 H 3.550843 5.138572 4.553018 4.418675 4.730495 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312741 0.0724253 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0436872335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= -0.000035 -0.000021 0.000028 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 2870 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2355 1319. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 A.U. after 4 cycles NFock= 4 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 -0.000000011 -0.000001107 -0.000000947 2 9 -0.000000022 -0.000000366 -0.000000318 3 9 0.000001127 0.000001367 0.000000532 4 8 0.000000238 0.000000329 -0.000000053 5 7 -0.000000601 0.000000476 -0.000000086 6 7 -0.000000619 0.000000223 0.000001191 7 7 -0.000001181 0.000000484 0.000000683 8 7 0.000000063 -0.000000419 -0.000000283 9 7 -0.000000145 0.000000174 0.000000182 10 6 -0.000001243 0.000000961 0.000001156 11 6 -0.000000683 0.000001023 0.000001223 12 6 -0.000000687 -0.000000488 0.000000146 13 6 0.000000146 0.000000430 -0.000000027 14 6 0.000000159 -0.000000565 -0.000000333 15 6 0.000001049 -0.000000161 -0.000000546 16 6 0.000000031 -0.000000485 -0.000000702 17 6 -0.000000252 -0.000001104 -0.000000773 18 6 -0.000000054 -0.000000703 -0.000000414 19 6 -0.000000286 -0.000000255 0.000000237 20 6 -0.000000074 -0.000000548 -0.000000243 21 6 -0.000000456 -0.000000694 -0.000000604 22 6 -0.000000327 -0.000000653 -0.000000217 23 6 -0.000000306 -0.000000017 -0.000000193 24 6 0.000000062 0.000000095 -0.000000108 25 6 0.000000090 -0.000000176 -0.000000029 26 6 0.000000359 0.000000262 0.000000215 27 6 0.000000604 0.000000754 0.000000264 28 6 0.000000629 0.000000943 0.000000601 29 6 0.000000662 0.000000789 0.000000229 30 6 0.000000434 0.000000291 0.000000020 31 6 0.000000179 0.000000120 0.000000128 32 1 -0.000001161 0.000000975 0.000001294 33 1 -0.000000697 0.000000368 0.000000809 34 1 0.000000161 0.000000185 0.000000121 35 1 0.000000154 -0.000000627 -0.000000538 36 1 -0.000000334 -0.000001458 -0.000000879 37 1 -0.000000674 -0.000001037 -0.000000553 38 1 -0.000000675 -0.000000801 -0.000000287 39 1 0.000000302 0.000000365 0.000000202 40 1 0.000000330 0.000000115 -0.000000115 41 1 0.000000696 0.000000902 0.000000399 42 1 0.000000805 0.000000924 0.000000366 43 1 0.000000314 0.000000124 -0.000000041 44 1 -0.000000530 -0.000000261 0.000000036 45 1 -0.000000601 -0.000000190 0.000000193 46 1 0.000000974 0.000000015 -0.000000497 47 1 0.000000999 -0.000000518 -0.000000896 48 1 0.000001054 -0.000000062 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000088 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 1.86D-11 DEPred=-5.26D-11 R=-3.54D-01 Trust test=-3.54D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.79135625D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43167 0.56833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28215 -0.00000 -0.00000 0.00000 -0.00000 3.28215 R2 3.23924 0.00000 0.00000 0.00000 0.00000 3.23924 R3 2.55928 -0.00000 -0.00000 -0.00000 -0.00000 2.55928 R4 2.53263 0.00000 0.00000 0.00000 0.00000 2.53263 R5 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R6 1.84256 0.00000 0.00000 -0.00000 0.00000 1.84256 R7 2.54762 0.00000 0.00000 -0.00000 0.00000 2.54762 R8 2.54424 -0.00000 -0.00000 -0.00000 -0.00000 2.54424 R9 2.72560 0.00000 0.00000 0.00000 0.00000 2.72560 R10 2.49542 0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.56454 0.00000 0.00000 0.00000 0.00000 2.56454 R12 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49263 R13 2.46270 0.00000 0.00000 -0.00000 0.00000 2.46270 R14 2.60266 -0.00000 -0.00000 -0.00000 -0.00000 2.60266 R15 2.19578 0.00000 -0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 -0.00000 0.00000 -0.00000 2.04384 R17 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R18 2.93405 -0.00000 -0.00000 -0.00000 -0.00000 2.93405 R19 2.06308 -0.00000 0.00000 -0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 -0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 0.00000 0.00000 2.95630 R22 2.87900 -0.00000 -0.00000 -0.00000 -0.00000 2.87900 R23 2.89662 -0.00000 -0.00000 -0.00000 -0.00000 2.89662 R24 2.84016 -0.00000 -0.00000 -0.00000 -0.00000 2.84016 R25 2.06728 -0.00000 -0.00000 0.00000 -0.00000 2.06728 R26 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R27 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59078 -0.00000 -0.00000 -0.00000 -0.00000 2.59078 R30 2.04174 0.00000 0.00000 -0.00000 0.00000 2.04174 R31 2.77604 -0.00000 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0.00000 -0.00000 D116 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D121 3.13844 0.00000 -0.00000 0.00000 -0.00000 3.13844 D122 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D123 -0.00412 0.00000 -0.00000 0.00000 -0.00000 -0.00412 D124 3.14071 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.145570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972133 6.683886 2 9 0 -2.022715 10.800294 2.799960 3 9 0 2.363350 9.401662 -0.057881 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115812 11.188028 5.100697 6 7 0 2.092491 10.915193 5.989036 7 7 0 2.736836 12.567169 4.584380 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757616 4.217058 11.984188 10 6 0 3.038580 11.766978 5.638116 11 6 0 1.518629 12.169510 4.271778 12 6 0 -0.113282 10.433299 5.104930 13 6 0 -0.057446 9.194438 4.170707 14 6 0 -1.348436 8.333696 4.370288 15 6 0 -1.349793 7.107173 3.450946 16 6 0 -1.467939 7.888970 5.800949 17 6 0 -2.181505 7.280190 8.044545 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977498 4.699697 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110928 6.377374 10.061339 22 6 0 0.818096 5.803889 10.912874 23 6 0 2.015372 5.291672 10.394973 24 6 0 2.267398 5.364818 9.019368 25 6 0 1.329218 5.937618 8.175657 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278441 9.746375 0.649443 29 6 0 0.303693 10.525241 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979988 11.816109 6.168296 33 1 0 0.898796 12.558094 3.475562 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960742 4.132446 36 1 0 -2.731551 7.071912 8.950872 37 1 0 -1.022458 6.791994 10.479761 38 1 0 0.628957 5.756673 11.979924 39 1 0 3.195453 4.970129 8.619782 40 1 0 1.519427 5.989364 7.109481 41 1 0 1.954072 8.706416 2.404507 42 1 0 0.422934 10.848259 -0.982151 43 1 0 -1.610940 11.481374 0.373717 44 1 0 -0.936741 11.089840 4.817265 45 1 0 -0.268732 10.108208 6.135431 46 1 0 -0.459642 6.501017 3.633318 47 1 0 -2.235863 6.493284 3.632627 48 1 0 -1.352904 7.413218 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428744 3.910764 5.599857 2.830064 0.000000 6 N 5.889412 5.207525 6.239339 3.088713 1.348142 7 N 7.615181 5.381387 5.631209 4.453841 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355304 9 N 9.345456 12.692567 13.184670 9.037286 10.146724 10 C 7.175861 5.882713 6.204438 4.042415 2.078711 11 C 6.595904 4.072115 5.207734 3.765389 1.346356 12 C 4.081864 3.015544 5.818299 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714430 3.809954 5.600356 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714133 6.318387 9.529200 4.990240 5.899977 18 C 2.541609 6.339326 8.787723 4.090028 5.314919 19 C 8.186566 11.574894 12.281268 8.002258 9.145334 20 C 3.981020 7.626405 9.492822 4.770565 6.023311 21 C 4.698408 8.714629 10.847442 6.093171 7.018208 22 C 6.072019 9.942516 11.648573 6.981175 7.928366 23 C 6.761972 10.214464 11.237227 6.787205 7.975311 24 C 6.292201 9.307550 9.934877 5.628967 7.112799 25 C 4.977261 7.986187 8.992229 4.490049 6.088327 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162396 30 C 6.908513 2.342898 3.605784 4.790581 4.731322 31 C 5.588276 1.354314 4.064524 3.680152 3.700755 32 H 7.951314 6.957730 6.870834 4.772578 3.120538 33 H 6.798874 3.475848 4.959154 4.242350 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180705 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227517 10.608647 6.054375 6.824109 37 H 4.422723 8.720453 11.371718 6.593325 7.268537 38 H 6.770981 10.804684 12.696567 8.003226 8.778405 39 H 7.117953 9.751431 9.779198 5.816442 7.441178 40 H 4.918269 7.366396 7.982924 3.637279 5.587864 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345506 2.553446 4.506269 5.759951 5.464940 44 H 4.159710 2.309262 6.124345 3.357273 2.074354 45 H 3.480447 3.831553 6.766401 2.732968 2.038050 46 H 4.210512 4.649888 5.477954 2.605013 5.157842 47 H 3.467481 4.391936 6.575049 3.931239 5.952275 48 H 4.608108 3.475539 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393857 0.000000 9 N 9.142183 11.203728 7.629445 0.000000 10 C 1.320518 1.357098 5.688203 9.888930 0.000000 11 C 2.202635 1.319046 5.642834 11.302027 2.083065 12 C 2.424726 3.598270 3.370553 10.047373 3.463700 13 C 3.299932 4.399370 2.972979 10.018957 4.284464 14 C 4.596134 5.887068 2.477995 10.049376 5.713206 15 C 5.726451 6.913521 3.170741 10.356380 6.764268 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975400 8.007182 2.305106 7.757366 7.291876 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204568 10.327929 6.484383 1.161955 9.037684 20 C 5.575129 7.814125 2.460772 5.391485 6.785901 21 C 6.483094 8.741876 3.729975 4.830108 7.650629 22 C 7.210665 9.459036 4.874382 3.508066 8.265110 23 C 7.144384 9.338970 5.086785 2.591488 8.099644 24 C 6.326150 8.471326 4.247748 3.511162 7.281157 25 C 5.490004 7.670046 2.867020 4.833462 6.583499 26 C 4.052584 4.377410 4.430648 11.359815 4.677862 27 C 4.432772 4.465470 5.192091 11.536375 4.800258 28 C 5.526306 5.056433 6.541476 12.852863 5.662842 29 C 6.218790 5.539669 7.211679 13.937243 6.347833 30 C 5.954704 5.464545 6.689221 13.801449 6.255252 31 C 4.940246 4.905892 5.362567 12.578083 5.471471 32 H 2.099149 2.149025 6.299701 9.571814 1.081551 33 H 3.231344 2.146615 6.146478 12.253264 3.143435 34 H 3.187574 4.945541 1.946078 8.173039 4.307436 35 H 5.079534 6.140740 3.321553 10.945197 6.141513 36 H 6.842125 8.897605 3.348333 7.711063 8.143243 37 H 6.846188 9.068652 4.070301 5.634067 8.042637 38 H 8.040087 10.272297 5.833905 3.486967 9.063585 39 H 6.594023 8.614512 4.888417 3.493189 7.423752 40 H 5.084053 7.150227 2.517608 5.649188 6.152525 41 H 4.212683 4.502219 4.937282 10.732073 4.582513 42 H 7.168636 6.268577 8.285431 14.940512 7.177297 43 H 6.750390 6.149129 7.447539 14.710361 7.029474 44 H 3.252659 3.966347 4.092031 10.983484 4.115275 45 H 2.499607 4.181590 2.757100 9.226326 3.733250 46 H 5.616737 6.922441 2.988372 9.630097 6.632279 47 H 6.621222 7.907316 3.466603 10.528606 7.723573 48 H 6.082933 6.931982 4.178297 11.320467 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199320 4.781316 4.814830 3.912039 4.671491 18 C 6.650005 4.379669 4.270401 3.668769 4.344784 19 C 10.340006 8.969265 8.934649 8.918503 9.256072 20 C 7.357543 5.361035 5.284903 4.931626 5.474775 21 C 8.350048 6.404414 6.529797 6.143833 6.764960 22 C 9.225834 7.485393 7.597316 7.341609 7.879001 23 C 9.221980 7.678024 7.633456 7.540952 7.927162 24 C 8.330912 6.832274 6.601546 6.595638 6.864925 25 C 7.356128 5.632168 5.345029 5.233723 5.555884 26 C 3.298952 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620877 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660625 29 C 4.694484 5.077069 4.349244 5.121834 5.100186 30 C 4.385031 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613451 33 H 1.081274 2.862498 3.565363 4.867866 5.896550 34 H 4.319612 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120558 5.739820 5.874175 4.948420 5.670951 37 H 8.597316 6.555494 6.819615 6.309419 7.043488 38 H 10.066355 8.347891 8.559979 8.273916 8.859049 39 H 8.576010 7.290277 6.944091 7.072390 7.207155 40 H 6.800497 5.141257 4.625519 4.606920 4.781925 41 H 3.958451 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065529 43 H 5.046049 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717028 1.401720 22 C 5.975391 4.405040 3.772714 2.451638 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552615 12.926352 9.551940 30 C 5.866608 8.207757 7.960501 12.739921 9.094976 31 C 4.524248 6.845509 6.606872 11.496176 7.764936 32 H 6.725866 7.877745 6.987800 8.813969 7.070900 33 H 5.727965 7.630212 7.210913 11.262527 8.065105 34 H 2.456058 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826291 2.740803 2.728041 4.582952 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774270 4.029575 2.682801 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764536 8.659183 13.630701 9.868274 44 H 3.390483 5.145698 5.013300 9.889696 6.133424 45 H 2.544600 3.911662 3.527761 8.134140 4.477007 46 H 2.764363 4.799046 4.188166 8.566978 5.082375 47 H 2.690588 4.481874 4.391373 9.420247 5.574250 48 H 3.434104 5.704704 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040804 7.933325 6.720645 27 C 8.709893 9.620530 9.380322 8.159968 7.072471 28 C 10.092784 11.004232 10.740708 9.499038 8.435229 29 C 10.848354 11.859512 11.722819 10.536137 9.391048 30 C 10.325774 11.436401 11.462142 10.369933 9.136575 31 C 8.970668 10.104616 10.190678 9.150105 7.885569 32 H 7.840358 8.285853 8.018279 7.258150 6.753720 33 H 9.088086 10.046861 10.095836 9.184231 8.130612 34 H 5.124167 6.015105 5.859971 4.742183 3.554206 35 H 6.800228 8.070055 8.399888 7.542159 6.167023 36 H 2.929708 4.249391 5.271429 5.282836 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061314 8.689751 7.417603 6.431395 42 H 11.926127 12.926463 12.761289 11.554245 10.430781 43 H 11.052188 12.215067 12.324290 11.278344 10.012393 44 H 7.098564 8.256947 8.569980 7.791024 6.554293 45 H 5.418189 6.521680 6.823478 6.103179 4.910171 46 H 6.438661 7.423648 7.301247 6.143064 4.914294 47 H 6.771788 7.924892 8.077512 7.111242 5.801524 48 H 7.828307 8.929712 8.929467 7.816222 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645097 6.483818 7.257125 7.265019 33 H 3.118533 3.594320 4.004602 4.031076 3.601441 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993670 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338137 9.150190 10.519394 11.160750 10.513847 38 H 10.060634 10.644268 12.029935 12.855629 12.386490 39 H 8.159276 8.201721 9.487558 10.617622 10.592940 40 H 5.900334 6.136309 7.476985 8.482164 8.319589 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320377 3.653668 4.738859 5.444906 5.226988 47 H 4.006635 4.726722 5.642014 5.964143 5.410571 48 H 2.663787 3.188631 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937915 4.899514 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842289 8.677263 8.559009 5.246697 5.201355 37 H 9.136168 8.297887 9.273507 5.652427 6.812386 38 H 11.039088 9.039977 10.892948 7.038721 8.940028 39 H 9.449524 7.313872 9.450654 5.027415 8.081431 40 H 7.127294 6.394618 7.532514 2.767108 5.623235 41 H 3.368335 5.285890 4.134754 3.165038 4.518034 42 H 3.389608 8.044766 4.798040 6.928784 6.055453 43 H 2.134963 8.059011 4.132740 6.554556 4.565497 44 H 2.791908 5.150434 2.706498 3.631943 2.574910 45 H 4.098062 4.579261 3.799996 2.544908 3.017900 46 H 4.248061 7.374729 6.209543 2.666756 3.061480 47 H 4.429976 8.567314 6.828812 3.905825 2.517678 48 H 3.069203 7.874698 5.717747 3.760576 2.475658 36 37 38 39 40 36 H 0.000000 37 H 2.310163 0.000000 38 H 4.711477 2.459584 0.000000 39 H 6.297340 4.956762 4.300709 0.000000 40 H 4.757462 4.296997 4.956641 2.475663 0.000000 41 H 8.214716 8.816715 10.106706 7.357343 5.450511 42 H 11.084969 12.244095 13.927745 11.594671 9.501878 43 H 9.709105 11.156554 13.133673 11.554017 9.237526 44 H 6.037533 7.109338 9.066298 8.305722 6.107526 45 H 4.817809 5.517117 7.341648 6.676259 4.594688 46 H 5.810669 6.875697 8.450144 6.369315 4.032644 47 H 5.372546 6.960231 8.855910 7.529336 5.142436 48 H 6.701203 8.108443 9.920198 8.081969 5.695517 41 42 43 44 45 41 H 0.000000 42 H 4.289678 0.000000 43 H 4.953162 2.525046 0.000000 44 H 4.456334 5.961569 4.511425 0.000000 45 H 4.563515 7.189301 6.073257 1.774091 0.000000 46 H 3.492818 6.401563 6.062543 4.763050 4.394182 47 H 4.895078 6.879767 5.990999 4.921322 4.816772 48 H 3.550839 5.138575 4.553023 4.418676 4.730497 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.773810 1.772166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312744 0.0724251 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0435761940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-56837.chk" B after Tr= 0.000019 0.000012 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2816 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1333 708. Error on total polarization charges = 0.00513 SCF Done: E(RPBE1PBE) = -1793.73951109 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 -0.000000110 -0.000001174 -0.000000809 2 9 -0.000000069 -0.000000327 -0.000000229 3 9 0.000001022 0.000001383 0.000000603 4 8 0.000000267 0.000000355 0.000000164 5 7 -0.000000759 0.000000119 0.000000669 6 7 -0.000000883 0.000000514 0.000000663 7 7 -0.000000821 0.000000791 0.000001262 8 7 0.000000133 -0.000000361 -0.000000446 9 7 -0.000000296 0.000000145 0.000000151 10 6 -0.000001013 0.000000874 0.000000993 11 6 -0.000000816 0.000000519 0.000000834 12 6 -0.000000428 -0.000000051 0.000000159 13 6 0.000000104 0.000000044 0.000000014 14 6 0.000000299 -0.000000357 -0.000000430 15 6 0.000000886 -0.000000205 -0.000000580 16 6 0.000000152 -0.000000604 -0.000000485 17 6 -0.000000380 -0.000001093 -0.000000742 18 6 -0.000000130 -0.000000643 -0.000000563 19 6 -0.000000233 -0.000000030 0.000000063 20 6 -0.000000139 -0.000000534 -0.000000233 21 6 -0.000000438 -0.000000801 -0.000000324 22 6 -0.000000418 -0.000000655 -0.000000309 23 6 -0.000000199 -0.000000193 -0.000000010 24 6 0.000000152 0.000000057 0.000000111 25 6 0.000000191 -0.000000094 -0.000000194 26 6 0.000000297 0.000000305 0.000000107 27 6 0.000000608 0.000000733 0.000000288 28 6 0.000000775 0.000000954 0.000000390 29 6 0.000000667 0.000000756 0.000000275 30 6 0.000000401 0.000000312 0.000000051 31 6 0.000000205 0.000000112 -0.000000034 32 1 -0.000001189 0.000000982 0.000001295 33 1 -0.000000792 0.000000479 0.000000624 34 1 0.000000182 0.000000205 0.000000069 35 1 0.000000175 -0.000000571 -0.000000538 36 1 -0.000000366 -0.000001409 -0.000000932 37 1 -0.000000656 -0.000001116 -0.000000578 38 1 -0.000000704 -0.000000833 -0.000000345 39 1 0.000000321 0.000000419 0.000000163 40 1 0.000000369 0.000000136 -0.000000110 41 1 0.000000664 0.000000910 0.000000410 42 1 0.000000817 0.000000931 0.000000347 43 1 0.000000307 0.000000137 -0.000000039 44 1 -0.000000637 -0.000000278 0.000000046 45 1 -0.000000643 -0.000000279 0.000000097 46 1 0.000001038 0.000000015 -0.000000470 47 1 0.000001038 -0.000000508 -0.000000889 48 1 0.000001049 -0.000000072 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001409 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 0.000000155 RMS 0.000000028 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -1.36D-12 DEPred=-6.15D-11 R= 2.22D-02 Trust test= 2.22D-02 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00234 0.00274 0.00323 0.00371 0.00770 Eigenvalues --- 0.00977 0.01058 0.01350 0.01444 0.01640 Eigenvalues --- 0.01807 0.01884 0.02025 0.02062 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02187 0.02193 Eigenvalues --- 0.02205 0.02212 0.02214 0.02237 0.02243 Eigenvalues --- 0.02262 0.02266 0.02296 0.02305 0.02376 Eigenvalues --- 0.02469 0.02494 0.02724 0.03217 0.04396 Eigenvalues --- 0.04749 0.04798 0.05110 0.05445 0.05539 Eigenvalues --- 0.05627 0.06000 0.06358 0.06546 0.07388 Eigenvalues --- 0.07845 0.08359 0.08510 0.09571 0.12688 Eigenvalues --- 0.15167 0.15530 0.15841 0.15936 0.15993 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16032 0.16085 0.16211 0.16908 0.18670 Eigenvalues --- 0.19120 0.19392 0.20855 0.21960 0.22148 Eigenvalues --- 0.22270 0.23001 0.23399 0.23626 0.23831 Eigenvalues --- 0.24140 0.24677 0.24813 0.24946 0.25002 Eigenvalues --- 0.25107 0.25257 0.25783 0.26246 0.27139 Eigenvalues --- 0.27904 0.29219 0.29636 0.30653 0.31551 Eigenvalues --- 0.32171 0.33755 0.34187 0.34440 0.34516 Eigenvalues --- 0.34590 0.34719 0.34779 0.34851 0.35353 Eigenvalues --- 0.35425 0.35456 0.35496 0.35499 0.35578 Eigenvalues --- 0.35673 0.35970 0.36169 0.36325 0.37112 Eigenvalues --- 0.39455 0.40670 0.41331 0.42617 0.42686 Eigenvalues --- 0.43190 0.43979 0.45542 0.45849 0.46786 Eigenvalues --- 0.46892 0.47036 0.47191 0.47404 0.47890 Eigenvalues --- 0.48183 0.48264 0.49441 0.52114 0.52920 Eigenvalues --- 0.53203 0.53902 0.54653 0.56306 0.59595 Eigenvalues --- 0.64024 0.68103 1.27185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-8.43408756D-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= 2.33635437D-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 3.28215 0.00000 0.00000 0.00000 0.00000 3.28215 R2 3.23924 -0.00000 0.00000 -0.00000 -0.00000 3.23924 R3 2.55928 0.00000 0.00000 0.00000 0.00000 2.55928 R4 2.53263 -0.00000 0.00000 -0.00000 -0.00000 2.53263 R5 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R6 1.84256 -0.00000 0.00000 0.00000 0.00000 1.84256 R7 2.54762 -0.00000 0.00000 -0.00000 -0.00000 2.54762 R8 2.54424 0.00000 0.00000 0.00000 0.00000 2.54424 R9 2.72560 -0.00000 0.00000 -0.00000 -0.00000 2.72560 R10 2.49542 0.00000 0.00000 0.00000 0.00000 2.49542 R11 2.56454 -0.00000 0.00000 -0.00000 -0.00000 2.56454 R12 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R13 2.46270 -0.00000 0.00000 -0.00000 -0.00000 2.46270 R14 2.60266 0.00000 0.00000 0.00000 0.00000 2.60266 R15 2.19578 -0.00000 0.00000 -0.00000 -0.00000 2.19578 R16 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R17 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R18 2.93405 0.00000 0.00000 0.00000 0.00000 2.93405 R19 2.06308 0.00000 0.00000 0.00000 0.00000 2.06308 R20 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R21 2.95630 0.00000 0.00000 -0.00000 -0.00000 2.95630 R22 2.87900 0.00000 0.00000 0.00000 0.00000 2.87900 R23 2.89662 -0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.84016 0.00000 0.00000 0.00000 0.00000 2.84016 R25 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R28 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R29 2.59078 0.00000 0.00000 0.00000 0.00000 2.59078 R30 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R31 2.77604 0.00000 0.00000 0.00000 0.00000 2.77604 R32 2.70143 -0.00000 0.00000 -0.00000 -0.00000 2.70143 R33 2.64887 0.00000 0.00000 0.00000 0.00000 2.64887 R34 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R35 2.61649 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1.86224 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A5 2.26299 0.00000 0.00000 0.00000 0.00000 2.26299 A6 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A7 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 A8 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A9 2.01239 0.00000 0.00000 -0.00000 -0.00000 2.01239 A10 2.12075 -0.00000 0.00000 -0.00000 -0.00000 2.12075 A11 2.15002 -0.00000 0.00000 0.00000 0.00000 2.15002 A12 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20880 -0.00000 0.00000 -0.00000 -0.00000 2.20880 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A19 1.91292 0.00000 0.00000 -0.00000 -0.00000 1.91292 A20 1.89695 -0.00000 0.00000 -0.00000 -0.00000 1.89695 A21 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A22 1.92632 -0.00000 0.00000 0.00000 0.00000 1.92632 A23 1.86941 0.00000 0.00000 -0.00000 -0.00000 1.86941 A24 1.90983 0.00000 0.00000 -0.00000 -0.00000 1.90983 A25 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91248 A26 1.92535 -0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.94386 -0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92822 0.00000 0.00000 0.00000 0.00000 1.92822 A29 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A30 1.91142 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A31 1.90451 0.00000 0.00000 -0.00000 -0.00000 1.90451 A32 1.88993 0.00000 0.00000 -0.00000 -0.00000 1.88993 A33 1.92111 0.00000 0.00000 -0.00000 -0.00000 1.92111 A34 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A36 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A37 1.89444 -0.00000 0.00000 0.00000 0.00000 1.89444 A38 1.89074 -0.00000 0.00000 -0.00000 -0.00000 1.89074 A39 1.98197 0.00000 0.00000 -0.00000 -0.00000 1.98197 A40 2.13898 0.00000 0.00000 -0.00000 -0.00000 2.13898 A41 2.16198 -0.00000 0.00000 0.00000 0.00000 2.16198 A42 1.92766 -0.00000 0.00000 0.00000 0.00000 1.92766 A43 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A44 2.24680 0.00000 0.00000 0.00000 0.00000 2.24680 A45 1.98998 0.00000 0.00000 -0.00000 -0.00000 1.98998 A46 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A47 2.20516 0.00000 0.00000 0.00000 0.00000 2.20516 A48 2.11623 0.00000 0.00000 0.00000 0.00000 2.11623 A49 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A54 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A55 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A56 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A57 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09725 -0.00000 0.00000 0.00000 0.00000 2.09725 A59 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A60 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A63 2.10813 -0.00000 0.00000 0.00000 0.00000 2.10813 A64 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.09883 -0.00000 0.00000 -0.00000 -0.00000 2.09883 A67 2.14069 0.00000 0.00000 0.00000 0.00000 2.14069 A68 2.04351 -0.00000 0.00000 -0.00000 -0.00000 2.04351 A69 2.09483 -0.00000 0.00000 0.00000 0.00000 2.09483 A70 2.08522 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A71 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A72 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A73 2.07601 -0.00000 0.00000 0.00000 0.00000 2.07601 A74 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A75 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 A76 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A77 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A78 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A79 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A80 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A81 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A82 2.05241 -0.00000 0.00000 0.00000 0.00000 2.05241 A83 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14374 -0.00000 0.00000 0.00000 0.00000 3.14374 D1 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D2 3.11795 -0.00000 0.00000 -0.00000 -0.00000 3.11795 D3 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D4 -3.11004 0.00000 0.00000 -0.00000 -0.00000 -3.11005 D5 1.22780 0.00000 0.00000 -0.00000 -0.00000 1.22780 D6 -0.88148 -0.00000 0.00000 -0.00000 -0.00000 -0.88148 D7 -2.97792 -0.00000 0.00000 -0.00000 -0.00000 -2.97792 D8 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D9 3.10636 -0.00000 0.00000 -0.00000 -0.00000 3.10636 D10 -0.00550 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13882 D30 0.89635 -0.00000 0.00000 -0.00000 -0.00000 0.89635 D31 3.01551 -0.00000 0.00000 -0.00000 -0.00000 3.01551 D32 -1.15456 -0.00000 0.00000 -0.00000 -0.00000 -1.15456 D33 3.02986 -0.00000 0.00000 -0.00000 -0.00000 3.02986 D34 -1.13417 -0.00000 0.00000 -0.00000 -0.00000 -1.13417 D35 0.97895 -0.00000 0.00000 -0.00000 -0.00000 0.97895 D36 -1.16443 -0.00000 0.00000 -0.00000 -0.00000 -1.16443 D37 0.95473 -0.00000 0.00000 -0.00000 -0.00000 0.95473 D38 3.06785 -0.00000 0.00000 -0.00000 -0.00000 3.06785 D39 -1.04156 0.00000 0.00000 -0.00000 -0.00000 -1.04156 D40 1.08682 -0.00000 0.00000 -0.00000 -0.00000 1.08681 D41 -3.13242 0.00000 0.00000 -0.00000 -0.00000 -3.13242 D42 3.12619 0.00000 0.00000 -0.00000 -0.00000 3.12619 D43 -1.02862 -0.00000 0.00000 -0.00000 -0.00000 -1.02862 D44 1.03533 0.00000 0.00000 -0.00000 -0.00000 1.03533 D45 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089 D46 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D47 -1.06997 0.00000 0.00000 -0.00000 -0.00000 -1.06997 D48 -0.02019 0.00000 0.00000 0.00000 0.00000 -0.02019 D49 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D50 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 D51 -1.06029 -0.00000 0.00000 0.00000 0.00000 -1.06029 D52 -2.11725 0.00000 0.00000 0.00000 0.00000 -2.11725 D53 1.04342 0.00000 0.00000 0.00000 0.00000 1.04342 D54 1.00218 -0.00000 0.00000 -0.00000 -0.00000 1.00218 D55 3.09864 -0.00000 0.00000 -0.00000 -0.00000 3.09864 D56 -1.09100 -0.00000 0.00000 -0.00000 -0.00000 -1.09101 D57 -1.13589 0.00000 0.00000 -0.00000 -0.00000 -1.13589 D58 0.96057 0.00000 0.00000 -0.00000 -0.00000 0.96057 D59 3.05411 0.00000 0.00000 -0.00000 -0.00000 3.05411 D60 3.08133 0.00000 0.00000 -0.00000 -0.00000 3.08133 D61 -1.10540 0.00000 0.00000 -0.00000 -0.00000 -1.10540 D62 0.98814 0.00000 0.00000 -0.00000 -0.00000 0.98814 D63 2.35880 0.00000 0.00000 0.00001 0.00001 2.35881 D64 -0.80880 0.00000 0.00000 0.00001 0.00001 -0.80879 D65 -1.77703 0.00000 0.00000 0.00001 0.00001 -1.77702 D66 1.33857 0.00000 0.00000 0.00001 0.00001 1.33857 D67 0.29798 0.00000 0.00000 0.00001 0.00001 0.29799 D68 -2.86961 0.00000 0.00000 0.00001 0.00001 -2.86960 D69 -0.01263 -0.00000 0.00000 0.00000 0.00000 -0.01263 D70 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D71 3.10206 0.00000 0.00000 0.00000 0.00000 3.10206 D72 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D73 2.87207 0.00000 0.00000 0.00002 0.00002 2.87209 D74 -0.27219 0.00000 0.00000 0.00002 0.00002 -0.27218 D75 -0.28721 0.00000 0.00000 0.00002 0.00002 -0.28720 D76 2.85171 0.00000 0.00000 0.00002 0.00002 2.85172 D77 3.12732 0.00000 0.00000 0.00000 0.00000 3.12732 D78 -0.03457 0.00000 0.00000 0.00000 0.00000 -0.03457 D79 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D80 3.10967 0.00000 0.00000 0.00000 0.00000 3.10967 D81 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D82 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D83 0.00858 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D84 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D85 0.00627 0.00000 0.00000 -0.00000 -0.00000 0.00627 D86 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D87 -3.11526 0.00000 0.00000 -0.00000 -0.00000 -3.11526 D88 0.01658 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D89 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D90 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D91 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D92 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D93 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D94 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D95 -0.00526 -0.00000 0.00000 0.00000 0.00000 -0.00526 D96 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D97 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D98 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D99 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D100 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D101 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D102 0.01265 -0.00000 0.00000 0.00000 0.00000 0.01265 D103 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D104 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D105 -0.01480 0.00000 0.00000 -0.00000 -0.00000 -0.01480 D106 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D107 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D108 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D111 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D112 -3.13633 -0.00000 0.00000 0.00000 0.00000 -3.13633 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D121 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D122 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D123 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D124 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.128199D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7368 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7141 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3543 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3402 -DE/DX = 0.0 ! ! R5 R(4,13) 1.3999 -DE/DX = 0.0 ! ! R6 R(4,34) 0.975 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3481 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3464 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4423 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3205 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3571 -DE/DX = 0.0 ! ! R12 R(7,11) 1.319 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3032 -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) 1.0813 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5526 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0917 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0917 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5644 -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) 1.5029 -DE/DX = 0.0 ! ! R25 R(14,35) 1.094 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0923 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0932 -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) 1.0804 -DE/DX = 0.0 ! ! R31 R(18,20) 1.469 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4295 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4017 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4011 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3846 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0853 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4014 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4004 -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) 1.3948 -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) 1.0829 -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) 89.6022 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6986 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6619 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.6323 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6597 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3213 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2162 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3702 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3012 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5102 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.187 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4984 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9453 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5547 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6508 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.105 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2565 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3909 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.6024 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6874 -DE/DX = 0.0 ! ! A21 A(4,13,12) 110.0172 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3698 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.109 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.4251 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.5771 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3145 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3751 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.479 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9909 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.5165 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1203 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2851 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0715 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5114 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5895 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.734 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5434 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.3316 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5583 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.5548 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8722 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.447 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8029 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7324 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0175 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6294 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3463 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2512 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8954 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8533 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8312 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1679 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9909 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8236 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3997 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7743 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9914 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1633 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8451 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8569 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7882 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3548 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7867 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2331 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9789 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2544 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6527 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0844 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0246 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.4742 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5006 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.7151 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9467 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3382 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2517 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1997 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5486 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2923 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5281 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1796 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3968 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5941 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0088 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9144 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1233 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0053 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6452 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4076 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1925 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.3476 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.5052 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.6222 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.2214 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 177.9815 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.3152 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.8842 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -177.8115 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.6195 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.9183 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.1189 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.1051 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 86.3414 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.6214 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -153.6352 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.065 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5053 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1155 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6777 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2525 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8023 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.402 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.032 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7348 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8409 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 51.3569 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 172.7757 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -66.1514 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.598 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.9832 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.0896 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.7169 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.7019 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 175.7748 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.677 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.2698 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.4743 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.1174 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.9358 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.3201 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.4926 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.5606 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.3047 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.157 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.9358 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.1569 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.7502 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.3094 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7835 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4208 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.5389 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.51 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.0817 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.0364 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.9875 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.547 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.3349 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6162 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1496 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.3403 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.8155 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.6946 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.0737 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.4162 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7237 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7591 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7348 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3005 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.5586 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.5946 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.4551 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.3917 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1822 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9805 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6661 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.1711 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.359 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.2263 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4915 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9232 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3594 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8006 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4913 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9499 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9536 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1296 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.5089 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3151 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8748 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0345 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3015 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8582 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0133 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5955 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8261 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2438 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0062 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7247 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0397 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.6912 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.8481 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.963 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.7879 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0233 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9736 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0294 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2983 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6987 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9972 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0563 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0002 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9407 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0168 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9601 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9568 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0999 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8195 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0051 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2359 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961295 7.972133 6.683886 2 9 0 -2.022715 10.800294 2.799960 3 9 0 2.363350 9.401662 -0.057881 4 8 0 1.083665 8.433643 4.451398 5 7 0 1.115812 11.188028 5.100697 6 7 0 2.092491 10.915193 5.989036 7 7 0 2.736836 12.567169 4.584380 8 7 0 -0.483745 7.382299 6.488686 9 7 0 3.757616 4.217058 11.984188 10 6 0 3.038580 11.766978 5.638116 11 6 0 1.518629 12.169510 4.271778 12 6 0 -0.113282 10.433299 5.104930 13 6 0 -0.057446 9.194438 4.170707 14 6 0 -1.348436 8.333696 4.370288 15 6 0 -1.349793 7.107173 3.450946 16 6 0 -1.467939 7.888970 5.800949 17 6 0 -2.181505 7.280190 8.044545 18 6 0 -0.860944 7.037299 7.767576 19 6 0 2.977498 4.699697 11.271015 20 6 0 0.126033 6.446916 8.681544 21 6 0 -0.110928 6.377374 10.061339 22 6 0 0.818096 5.803889 10.912874 23 6 0 2.015372 5.291672 10.394973 24 6 0 2.267398 5.364818 9.019368 25 6 0 1.329218 5.937618 8.175657 26 6 0 0.054293 9.652225 2.721912 27 6 0 1.172040 9.309950 1.960955 28 6 0 1.278441 9.746375 0.649443 29 6 0 0.303693 10.525241 0.045848 30 6 0 -0.815980 10.874534 0.793110 31 6 0 -0.919922 10.436971 2.102816 32 1 0 3.979988 11.816109 6.168296 33 1 0 0.898796 12.558094 3.475562 34 1 0 0.937434 8.020063 5.322184 35 1 0 -2.212722 8.960742 4.132446 36 1 0 -2.731551 7.071912 8.950872 37 1 0 -1.022458 6.791994 10.479761 38 1 0 0.628957 5.756673 11.979924 39 1 0 3.195453 4.970129 8.619782 40 1 0 1.519427 5.989364 7.109481 41 1 0 1.954072 8.706416 2.404507 42 1 0 0.422934 10.848259 -0.982151 43 1 0 -1.610940 11.481374 0.373717 44 1 0 -0.936741 11.089840 4.817265 45 1 0 -0.268732 10.108208 6.135431 46 1 0 -0.459642 6.501017 3.633318 47 1 0 -2.235863 6.493284 3.632627 48 1 0 -1.352904 7.413218 2.401906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895335 0.000000 3 F 8.709008 5.418579 0.000000 4 O 4.643134 4.240033 4.786256 0.000000 5 N 5.428744 3.910764 5.599857 2.830064 0.000000 6 N 5.889412 5.207525 6.239339 3.088713 1.348142 7 N 7.615181 5.381387 5.631209 4.453841 2.190054 8 N 2.554263 5.259070 7.418984 2.777165 4.355304 9 N 9.345456 12.692567 13.184670 9.037286 10.146724 10 C 7.175861 5.882713 6.204438 4.042415 2.078711 11 C 6.595904 4.072115 5.207734 3.765389 1.346356 12 C 4.081864 3.015544 5.818299 2.420415 1.442326 13 C 4.030190 2.884441 4.876900 1.399904 2.493155 14 C 2.843374 3.000780 5.875933 2.435505 3.840993 15 C 3.714430 3.809954 5.600356 2.946548 5.045222 16 C 1.736837 4.217762 7.161907 2.937455 4.248518 17 C 1.714133 6.318387 9.529200 4.990240 5.899977 18 C 2.541609 6.339326 8.787723 4.090028 5.314919 19 C 8.186566 11.574894 12.281268 8.002258 9.145334 20 C 3.981020 7.626405 9.492822 4.770565 6.023311 21 C 4.698408 8.714629 10.847442 6.093171 7.018208 22 C 6.072019 9.942516 11.648573 6.981175 7.928366 23 C 6.761972 10.214464 11.237227 6.787205 7.975311 24 C 6.292201 9.307550 9.934877 5.628967 7.112799 25 C 4.977261 7.986187 8.992229 4.490049 6.088327 26 C 5.254876 2.374472 3.622399 2.352801 3.023927 27 C 6.417187 3.623743 2.345918 2.641596 3.659006 28 C 7.585367 4.078370 1.340210 4.026917 4.681717 29 C 7.825730 3.615655 2.348484 4.938827 5.162396 30 C 6.908513 2.342898 3.605784 4.790581 4.731322 31 C 5.588276 1.354314 4.064524 3.680152 3.700755 32 H 7.951314 6.957730 6.870834 4.772578 3.120538 33 H 6.798874 3.475848 4.959154 4.242350 2.136643 34 H 4.129966 4.780562 5.734732 0.975039 3.180705 35 H 2.836821 2.279379 6.220425 3.353466 4.120370 36 H 2.449981 7.227517 10.608647 6.054375 6.824109 37 H 4.422723 8.720453 11.371718 6.593325 7.268537 38 H 6.770981 10.804684 12.696567 8.003226 8.778405 39 H 7.117953 9.751431 9.779198 5.816442 7.441178 40 H 4.918269 7.366396 7.982924 3.637279 5.587864 41 H 6.558436 4.511712 2.591184 2.240931 3.759059 42 H 8.859641 4.504206 2.590779 5.982507 6.131604 43 H 7.345506 2.553446 4.506269 5.759951 5.464940 44 H 4.159710 2.309262 6.124345 3.357273 2.074354 45 H 3.480447 3.831553 6.766401 2.732968 2.038050 46 H 4.210512 4.649888 5.477954 2.605013 5.157842 47 H 3.467481 4.391936 6.575049 3.931239 5.952275 48 H 4.608108 3.475539 4.880062 3.343434 5.256160 6 7 8 9 10 6 N 0.000000 7 N 2.262137 0.000000 8 N 4.400907 6.393857 0.000000 9 N 9.142183 11.203728 7.629445 0.000000 10 C 1.320518 1.357098 5.688203 9.888930 0.000000 11 C 2.202635 1.319046 5.642834 11.302027 2.083065 12 C 2.424726 3.598270 3.370553 10.047373 3.463700 13 C 3.299932 4.399370 2.972979 10.018957 4.284464 14 C 4.596134 5.887068 2.477995 10.049376 5.713206 15 C 5.726451 6.913521 3.170741 10.356380 6.764268 16 C 4.676544 6.406694 1.303203 8.889421 5.947619 17 C 5.975400 8.007182 2.305106 7.757366 7.291876 18 C 5.188839 7.325041 1.377267 6.860369 6.489280 19 C 8.204568 10.327929 6.484383 1.161955 9.037684 20 C 5.575129 7.814125 2.460772 5.391485 6.785901 21 C 6.483094 8.741876 3.729975 4.830108 7.650629 22 C 7.210665 9.459036 4.874382 3.508066 8.265110 23 C 7.144384 9.338970 5.086785 2.591488 8.099644 24 C 6.326150 8.471326 4.247748 3.511162 7.281157 25 C 5.490004 7.670046 2.867020 4.833462 6.583499 26 C 4.052584 4.377410 4.430648 11.359815 4.677862 27 C 4.432772 4.465470 5.192091 11.536375 4.800258 28 C 5.526306 5.056433 6.541476 12.852863 5.662842 29 C 6.218790 5.539669 7.211679 13.937243 6.347833 30 C 5.954704 5.464545 6.689221 13.801449 6.255252 31 C 4.940246 4.905892 5.362567 12.578083 5.471471 32 H 2.099149 2.149025 6.299701 9.571814 1.081551 33 H 3.231344 2.146615 6.146478 12.253264 3.143435 34 H 3.187574 4.945541 1.946078 8.173039 4.307436 35 H 5.079534 6.140740 3.321553 10.945197 6.141513 36 H 6.842125 8.897605 3.348333 7.711063 8.143243 37 H 6.846188 9.068652 4.070301 5.634067 8.042637 38 H 8.040087 10.272297 5.833905 3.486967 9.063585 39 H 6.594023 8.614512 4.888417 3.493189 7.423752 40 H 5.084053 7.150227 2.517608 5.649188 6.152525 41 H 4.212683 4.502219 4.937282 10.732073 4.582513 42 H 7.168636 6.268577 8.285431 14.940512 7.177297 43 H 6.750390 6.149129 7.447539 14.710361 7.029474 44 H 3.252659 3.966347 4.092031 10.983484 4.115275 45 H 2.499607 4.181590 2.757100 9.226326 3.733250 46 H 5.616737 6.922441 2.988372 9.630097 6.632279 47 H 6.621222 7.907316 3.466603 10.528606 7.723573 48 H 6.082933 6.931982 4.178297 11.320467 6.979499 11 12 13 14 15 11 C 0.000000 12 C 2.524223 0.000000 13 C 3.368276 1.552632 0.000000 14 C 4.789909 2.544334 1.564405 0.000000 15 C 5.876127 3.915065 2.558298 1.532824 0.000000 16 C 5.438839 2.965324 2.520203 1.502949 2.479451 17 C 7.199320 4.781316 4.814830 3.912039 4.671491 18 C 6.650005 4.379669 4.270401 3.668769 4.344784 19 C 10.340006 8.969265 8.934649 8.918503 9.256072 20 C 7.357543 5.361035 5.284903 4.931626 5.474775 21 C 8.350048 6.404414 6.529797 6.143833 6.764960 22 C 9.225834 7.485393 7.597316 7.341609 7.879001 23 C 9.221980 7.678024 7.633456 7.540952 7.927162 24 C 8.330912 6.832274 6.601546 6.595638 6.864925 25 C 7.356128 5.632168 5.345029 5.233723 5.555884 26 C 3.298952 2.513351 1.523503 2.534425 2.996705 27 C 3.692846 3.577505 2.531399 3.620877 3.664962 28 C 4.364698 4.718063 3.806380 4.768734 4.660625 29 C 4.694484 5.077069 4.349244 5.121834 5.100186 30 C 4.385031 4.390930 3.847890 4.419906 4.641342 31 C 3.694945 3.108596 2.562016 3.122309 3.617983 32 H 3.127292 4.449468 5.211947 6.614539 7.613451 33 H 1.081274 2.862498 3.565363 4.867866 5.896550 34 H 4.319612 2.641006 1.922197 2.495931 3.092945 35 H 4.923270 2.742590 2.168246 1.093959 2.155181 36 H 8.120558 5.739820 5.874175 4.948420 5.670951 37 H 8.597316 6.555494 6.819615 6.309419 7.043488 38 H 10.066355 8.347891 8.559979 8.273916 8.859049 39 H 8.576010 7.290277 6.944091 7.072390 7.207155 40 H 6.800497 5.141257 4.625519 4.606920 4.781925 41 H 3.958451 3.814231 2.720998 3.861317 3.816823 42 H 5.527208 6.124727 5.433032 6.173280 6.065529 43 H 5.046049 5.072062 4.696866 5.094051 5.354547 44 H 2.737167 1.091734 2.187178 2.822341 4.230730 45 H 3.304062 1.091687 2.177098 2.725872 4.169095 46 H 6.037632 4.212890 2.775799 2.166054 1.092270 47 H 6.835515 4.711342 3.511589 2.172277 1.093154 48 H 5.862118 4.238383 2.824820 2.172976 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.431771 0.000000 18 C 2.227422 1.370981 0.000000 19 C 7.736601 6.609415 5.698430 0.000000 20 C 3.594176 2.534728 1.469018 4.229537 0.000000 21 C 4.719886 3.028172 2.501874 3.717028 1.401720 22 C 5.975391 4.405040 3.772714 2.451638 2.423069 23 C 6.323328 5.205046 4.268914 1.429535 2.800005 24 C 5.539161 4.940817 3.761741 2.452864 2.422912 25 C 4.155851 3.760966 2.484479 3.718941 1.401057 26 C 3.860924 6.241456 5.756234 10.303389 6.767302 27 C 4.871779 7.237144 6.558569 10.544730 7.379527 28 C 6.126220 8.528823 7.910998 11.881647 8.759516 29 C 6.573416 8.982523 8.552615 12.926352 9.551940 30 C 5.866608 8.207757 7.960501 12.739921 9.094976 31 C 4.524248 6.845509 6.606872 11.496176 7.764936 32 H 6.725866 7.877745 6.987800 8.813969 7.070900 33 H 5.727965 7.630212 7.210913 11.262527 8.065105 34 H 2.456058 4.205525 3.190601 7.111630 3.797166 35 H 2.118325 4.257904 4.329101 9.800718 5.699421 36 H 3.490891 1.080445 2.213721 6.603311 2.937507 37 H 4.826291 2.740803 2.728041 4.582952 2.161410 38 H 6.864648 5.070208 4.647975 2.671216 3.407150 39 H 6.181640 5.880387 4.631824 2.673887 3.406765 40 H 3.774270 4.029575 2.682801 4.594298 2.149949 41 H 4.890214 7.137727 6.282737 9.783463 6.917244 42 H 7.638275 10.049650 9.629616 13.945275 10.622946 43 H 6.510043 8.764536 8.659183 13.630701 9.868274 44 H 3.390483 5.145698 5.013300 9.889696 6.133424 45 H 2.544600 3.911662 3.527761 8.134140 4.477007 46 H 2.764363 4.799046 4.188166 8.566978 5.082375 47 H 2.690588 4.481874 4.391373 9.420247 5.574250 48 H 3.434104 5.704704 5.401274 10.236048 6.523408 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410646 1.401449 0.000000 24 C 2.787007 2.424588 1.400413 0.000000 25 C 2.413131 2.787739 2.411104 1.385688 0.000000 26 C 8.038603 9.082122 9.040804 7.933325 6.720645 27 C 8.709893 9.620530 9.380322 8.159968 7.072471 28 C 10.092784 11.004232 10.740708 9.499038 8.435229 29 C 10.848354 11.859512 11.722819 10.536137 9.391048 30 C 10.325774 11.436401 11.462142 10.369933 9.136575 31 C 8.970668 10.104616 10.190678 9.150105 7.885569 32 H 7.840358 8.285853 8.018279 7.258150 6.753720 33 H 9.088086 10.046861 10.095836 9.184231 8.130612 34 H 5.124167 6.015105 5.859971 4.742183 3.554206 35 H 6.800228 8.070055 8.399888 7.542159 6.167023 36 H 2.929708 4.249391 5.271429 5.282836 4.286890 37 H 1.085299 2.133443 3.389185 3.872045 3.401358 38 H 2.147945 1.084711 2.156488 3.406307 3.872409 39 H 3.871766 3.406648 2.155756 1.084773 2.148514 40 H 3.394418 3.871958 3.395172 2.144105 1.084245 41 H 8.265333 9.061314 8.689751 7.417603 6.431395 42 H 11.926127 12.926463 12.761289 11.554245 10.430781 43 H 11.052188 12.215067 12.324290 11.278344 10.012393 44 H 7.098564 8.256947 8.569980 7.791024 6.554293 45 H 5.418189 6.521680 6.823478 6.103179 4.910171 46 H 6.438661 7.423648 7.301247 6.143064 4.914294 47 H 6.771788 7.924892 8.077512 7.111242 5.801524 48 H 7.828307 8.929712 8.929467 7.816222 6.535088 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408844 1.386308 0.000000 29 C 2.825894 2.428702 1.386035 0.000000 30 C 2.443704 2.786397 2.383272 1.390710 0.000000 31 C 1.395779 2.380463 2.724338 2.395025 1.384773 32 H 5.654293 5.645097 6.483818 7.257125 7.265019 33 H 3.118533 3.594320 4.004602 4.031076 3.601441 34 H 3.194574 3.607867 4.993089 5.875140 5.633381 35 H 2.758100 4.036574 4.993670 5.047800 4.094466 36 H 7.295128 8.312989 9.599298 10.021859 9.202089 37 H 8.338137 9.150190 10.519394 11.160750 10.513847 38 H 10.060634 10.644268 12.029935 12.855629 12.386490 39 H 8.159276 8.201721 9.487558 10.617622 10.592940 40 H 5.900334 6.136309 7.476985 8.482164 8.319589 41 H 2.145801 1.082851 2.149010 3.405166 3.869177 42 H 3.909792 3.404325 2.146658 1.084132 2.164983 43 H 3.410690 3.870321 3.381534 2.165065 1.084484 44 H 2.727524 3.971583 4.907409 4.962244 4.031720 45 H 3.458956 4.487682 5.711456 6.130629 5.424678 46 H 3.320377 3.653668 4.738859 5.444906 5.226988 47 H 4.006635 4.726722 5.642014 5.964143 5.410571 48 H 2.663787 3.188631 3.929214 4.240284 3.854506 31 32 33 34 35 31 C 0.000000 32 H 6.514542 0.000000 33 H 3.113089 4.158738 0.000000 34 H 4.433457 4.937915 4.899514 0.000000 35 H 2.823115 7.116703 4.801456 3.496261 0.000000 36 H 7.842289 8.677263 8.559009 5.246697 5.201355 37 H 9.136168 8.297887 9.273507 5.652427 6.812386 38 H 11.039088 9.039977 10.892948 7.038721 8.940028 39 H 9.449524 7.313872 9.450654 5.027415 8.081431 40 H 7.127294 6.394618 7.532514 2.767108 5.623235 41 H 3.368335 5.285890 4.134754 3.165038 4.518034 42 H 3.389608 8.044766 4.798040 6.928784 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0.53518 0.53868 0.54241 Alpha virt. eigenvalues -- 0.54353 0.55302 0.55529 0.56122 0.56639 Alpha virt. eigenvalues -- 0.57010 0.57644 0.58162 0.58395 0.58869 Alpha virt. eigenvalues -- 0.58925 0.59514 0.59767 0.60240 0.60457 Alpha virt. eigenvalues -- 0.60787 0.61509 0.61524 0.62409 0.62991 Alpha virt. eigenvalues -- 0.64193 0.64275 0.65760 0.65889 0.66333 Alpha virt. eigenvalues -- 0.66818 0.67353 0.67659 0.68803 0.69183 Alpha virt. eigenvalues -- 0.70476 0.71226 0.71485 0.72347 0.73348 Alpha virt. eigenvalues -- 0.73582 0.74217 0.74836 0.75464 0.77041 Alpha virt. eigenvalues -- 0.77260 0.77996 0.78777 0.78961 0.79340 Alpha virt. eigenvalues -- 0.79886 0.80158 0.80739 0.81349 0.82284 Alpha virt. eigenvalues -- 0.82394 0.82618 0.83062 0.83799 0.84216 Alpha virt. eigenvalues -- 0.84628 0.85431 0.85521 0.85832 0.86620 Alpha virt. eigenvalues -- 0.87341 0.87900 0.88459 0.88821 0.88966 Alpha virt. eigenvalues -- 0.89538 0.89810 0.90491 0.91393 0.92266 Alpha virt. eigenvalues -- 0.92964 0.93013 0.94188 0.94705 0.95030 Alpha virt. eigenvalues -- 0.96039 0.96679 0.96976 0.98293 0.98974 Alpha virt. eigenvalues -- 1.00629 1.01021 1.02140 1.02409 1.02658 Alpha virt. eigenvalues -- 1.03992 1.05520 1.07487 1.09311 1.10559 Alpha virt. eigenvalues -- 1.11095 1.11545 1.12066 1.12585 1.13588 Alpha virt. eigenvalues -- 1.14309 1.15538 1.17057 1.17937 1.18344 Alpha virt. eigenvalues -- 1.19241 1.20442 1.21053 1.21366 1.22402 Alpha virt. eigenvalues -- 1.23345 1.24146 1.25347 1.27161 1.27635 Alpha virt. eigenvalues -- 1.28705 1.29489 1.29991 1.31366 1.31436 Alpha virt. eigenvalues -- 1.33272 1.34118 1.35096 1.35864 1.36330 Alpha virt. eigenvalues -- 1.36874 1.37164 1.37852 1.38034 1.38081 Alpha virt. eigenvalues -- 1.38761 1.39820 1.40676 1.41462 1.43023 Alpha virt. eigenvalues -- 1.43851 1.43904 1.44667 1.46082 1.47481 Alpha virt. eigenvalues -- 1.47774 1.49032 1.49763 1.51051 1.51263 Alpha virt. eigenvalues -- 1.51739 1.52899 1.53003 1.54563 1.55091 Alpha virt. eigenvalues -- 1.56088 1.57243 1.60136 1.60887 1.63366 Alpha virt. eigenvalues -- 1.63811 1.66465 1.67299 1.68833 1.69828 Alpha virt. eigenvalues -- 1.70936 1.74202 1.75602 1.75723 1.76383 Alpha virt. eigenvalues -- 1.77461 1.77756 1.78388 1.79614 1.80375 Alpha virt. eigenvalues -- 1.80617 1.81113 1.82331 1.82594 1.83573 Alpha virt. eigenvalues -- 1.83701 1.84794 1.85805 1.86574 1.87342 Alpha virt. eigenvalues -- 1.87630 1.89023 1.89384 1.90264 1.91172 Alpha virt. eigenvalues -- 1.92054 1.92679 1.93450 1.94065 1.94127 Alpha virt. eigenvalues -- 1.94724 1.94810 1.95777 1.96194 1.96859 Alpha virt. eigenvalues -- 1.97124 1.97658 1.98080 1.98579 1.99369 Alpha virt. eigenvalues -- 2.00998 2.01711 2.03057 2.03913 2.05389 Alpha virt. eigenvalues -- 2.05644 2.06823 2.07128 2.07887 2.08664 Alpha virt. eigenvalues -- 2.09986 2.10523 2.11038 2.11728 2.12026 Alpha virt. eigenvalues -- 2.12618 2.14035 2.15348 2.15916 2.17070 Alpha virt. eigenvalues -- 2.17478 2.19098 2.21212 2.23072 2.23343 Alpha virt. eigenvalues -- 2.23812 2.24665 2.25827 2.26918 2.27423 Alpha virt. eigenvalues -- 2.28077 2.29121 2.29370 2.29998 2.31052 Alpha virt. eigenvalues -- 2.31247 2.32659 2.32875 2.33349 2.34091 Alpha virt. eigenvalues -- 2.35732 2.35851 2.36776 2.37128 2.37791 Alpha virt. eigenvalues -- 2.39686 2.40225 2.40788 2.41041 2.41847 Alpha virt. eigenvalues -- 2.42170 2.43970 2.44979 2.45362 2.46222 Alpha virt. eigenvalues -- 2.48200 2.49150 2.49687 2.50454 2.50733 Alpha virt. eigenvalues -- 2.51682 2.52422 2.53023 2.54011 2.54680 Alpha virt. eigenvalues -- 2.56571 2.57191 2.58156 2.58635 2.59152 Alpha virt. eigenvalues -- 2.59949 2.60653 2.62811 2.63469 2.64178 Alpha virt. eigenvalues -- 2.64763 2.65105 2.65968 2.66327 2.66479 Alpha virt. eigenvalues -- 2.67484 2.69426 2.69643 2.70647 2.71471 Alpha virt. eigenvalues -- 2.72683 2.73870 2.75411 2.76481 2.76564 Alpha virt. eigenvalues -- 2.78567 2.78903 2.80937 2.82494 2.83577 Alpha virt. eigenvalues -- 2.84436 2.84640 2.85603 2.87468 2.88966 Alpha virt. eigenvalues -- 2.90590 2.92006 2.92443 2.94204 2.95649 Alpha virt. eigenvalues -- 2.97393 2.98084 3.03293 3.04793 3.06054 Alpha virt. eigenvalues -- 3.07062 3.07925 3.09510 3.10128 3.14094 Alpha virt. eigenvalues -- 3.15510 3.18554 3.19518 3.20316 3.22726 Alpha virt. eigenvalues -- 3.24197 3.26253 3.28105 3.30522 3.34577 Alpha virt. eigenvalues -- 3.37206 3.37805 3.39579 3.40787 3.46736 Alpha virt. eigenvalues -- 3.48225 3.49465 3.50372 3.51184 3.52638 Alpha virt. eigenvalues -- 3.53613 3.59138 3.60537 3.79638 3.80622 Alpha virt. eigenvalues -- 3.85054 3.97025 4.05847 4.07867 4.08286 Alpha virt. eigenvalues -- 4.11289 4.12901 4.14624 4.16794 4.16974 Alpha virt. eigenvalues -- 4.20472 4.24422 4.26749 4.28842 4.32692 Alpha virt. eigenvalues -- 4.35930 4.40052 4.42052 4.44080 4.45683 Alpha virt. eigenvalues -- 4.47398 4.49360 4.54587 4.65467 4.66297 Alpha virt. eigenvalues -- 4.70091 4.77387 4.88467 4.92717 5.33620 Alpha virt. eigenvalues -- 5.78707 Condensed to atoms (all 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-0.296711 4 O -0.582063 5 N -0.291867 6 N -0.276827 7 N -0.498283 8 N -0.526031 9 N -0.499799 10 C 0.188650 11 C 0.274796 12 C -0.111181 13 C 0.242091 14 C -0.177247 15 C -0.376725 16 C 0.057971 17 C -0.400623 18 C 0.273986 19 C 0.270435 20 C 0.057596 21 C -0.150791 22 C -0.112695 23 C 0.040871 24 C -0.108374 25 C -0.137605 26 C -0.053551 27 C -0.178830 28 C 0.361311 29 C -0.185170 30 C -0.182322 31 C 0.328507 32 H 0.155100 33 H 0.171803 34 H 0.354224 35 H 0.163704 36 H 0.195611 37 H 0.148914 38 H 0.168354 39 H 0.170206 40 H 0.166138 41 H 0.184715 42 H 0.165244 43 H 0.165583 44 H 0.170561 45 H 0.180213 46 H 0.159819 47 H 0.145798 48 H 0.153547 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.332871 2 F -0.301923 3 F -0.296711 4 O -0.227839 5 N -0.291867 6 N -0.276827 7 N -0.498283 8 N -0.526031 9 N -0.499799 10 C 0.343750 11 C 0.446600 12 C 0.239593 13 C 0.242091 14 C -0.013543 15 C 0.082439 16 C 0.057971 17 C -0.205011 18 C 0.273986 19 C 0.270435 20 C 0.057596 21 C -0.001877 22 C 0.055658 23 C 0.040871 24 C 0.061832 25 C 0.028532 26 C -0.053551 27 C 0.005885 28 C 0.361311 29 C -0.019926 30 C -0.016738 31 C 0.328507 Electronic spatial extent (au): = 99900.0170 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3730 Y= 0.3917 Z= -2.7766 Tot= 9.7835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.6669 YY= -196.4186 ZZ= -222.9655 XY= -77.1185 XZ= -72.1898 YZ= -7.9059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6834 YY= 8.9317 ZZ= -17.6152 XY= -77.1185 XZ= -72.1898 YZ= -7.9059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -272.2239 YYY= -5060.3077 ZZZ= -3739.3936 XYY= -819.9388 XXY= -1645.5496 XXZ= -1174.8648 XZZ= -828.3391 YZZ= -1538.3225 YYZ= -1208.6330 XYZ= -447.7581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4006.4054 YYYY= -92442.7923 ZZZZ= -56452.5258 XXXY= -2008.9959 XXXZ= -2583.6083 YYYX= -9834.1302 YYYZ= -26993.4826 ZZZX= -10584.9428 ZZZY= -23461.0872 XXYY= -15810.7644 XXZZ= -10438.9382 YYZZ= -21589.7506 XXYZ= -8257.0895 YYXZ= -4081.8180 ZZXY= -4446.1847 N-N= 3.123043576194D+03 E-N=-1.044572401371D+04 KE= 1.781228617744D+03 "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jan 8 01:24:20 2024. Job cpu time: 1 days 17 hours 57 minutes 27.3 seconds. Elapsed time: 0 days 10 hours 30 minutes 35.0 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1